 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.25  05:35:40
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE 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  0.985  0.982  0.367- 208 2.71
   2  0.365  0.003  0.983- 209 2.70
   3  0.983  0.366  0.986- 210 2.71
   4  0.863  0.999  0.504- 118 2.11 115 2.11 112 2.16 117 2.18 208 2.60
   5  0.139  1.000  0.504- 116 2.12 113 2.12 114 2.15 119 2.15 208 2.61
   6  0.502  0.137  0.003- 121 2.11 124 2.11 122 2.15 127 2.15 209 2.60  13 3.60  14 3.61
   7  0.001  0.503  0.865- 134 2.11 131 2.12 128 2.17 133 2.18 210 2.59
   8  0.001  0.503  0.140- 129 2.12 132 2.12 130 2.15 135 2.15 210 2.61
   9  0.001  0.862  0.505- 141 2.14 136 2.14 139 2.20 142 2.21 208 2.58
  10  0.001  0.136  0.504- 138 2.11 143 2.11 137 2.14 140 2.14 208 2.61
  11  0.864  0.502  0.002- 147 2.11 150 2.11 149 2.16 144 2.18 210 2.59
  12  0.138  0.502  0.003- 148 2.11 145 2.12 151 2.14 146 2.15 210 2.59
  13  0.502  0.001  0.136- 155 2.10 158 2.12 152 2.14 157 2.14 209 2.52   6 3.60
  14  0.502  0.001  0.869- 156 2.10 153 2.11 159 2.16 154 2.17 209 2.52   6 3.61
  15  0.501  0.846  0.002- 211 1.54 123 2.05 120 2.05 126 2.05 125 2.05 209 2.91
  16  0.890  0.732  0.270-  40 1.09
  17  0.108  0.270  0.733-  41 1.09
  18  0.103  0.265  0.267-  42 1.09
  19  0.887  0.730  0.732-  43 1.09
  20  0.114  0.729  0.731-  44 1.09
  21  0.899  0.264  0.267-  45 1.09
  22  0.892  0.270  0.731-  46 1.09
  23  0.109  0.735  0.268-  47 1.09
  24  0.273  0.893  0.737-  48 1.09
  25  0.732  0.108  0.270-  49 1.09
  26  0.266  0.104  0.267-  50 1.09
  27  0.727  0.892  0.735-  51 1.09
  28  0.727  0.112  0.729-  52 1.09
  29  0.267  0.900  0.262-  53 1.09
  30  0.730  0.895  0.266-  54 1.09
  31  0.271  0.110  0.732-  55 1.09
  32  0.730  0.271  0.893-  56 1.09
  33  0.270  0.732  0.106-  57 1.09
  34  0.265  0.266  0.106-  58 1.09
  35  0.729  0.730  0.896-  59 1.09
  36  0.729  0.730  0.108-  60 1.09
  37  0.266  0.268  0.897-  61 1.09
  38  0.272  0.730  0.897-  62 1.09
  39  0.733  0.269  0.109-  63 1.09
  40  0.843  0.755  0.246-  16 1.09 108 1.40  88 1.40
  41  0.155  0.246  0.756-  17 1.09 109 1.40  89 1.40
  42  0.151  0.242  0.244-  18 1.09  90 1.40 106 1.40
  43  0.840  0.753  0.756-  19 1.09 107 1.40  91 1.40
  44  0.160  0.753  0.756-  20 1.09 110 1.40  92 1.40
  45  0.850  0.242  0.245-  21 1.09  93 1.40 111 1.40
  46  0.844  0.247  0.754-  22 1.09  94 1.40 104 1.40
  47  0.156  0.759  0.244-  23 1.09 105 1.40  95 1.40
  48  0.250  0.846  0.759-  24 1.09  92 1.40  96 1.41
  49  0.757  0.154  0.247-  25 1.09  93 1.40  97 1.40
  50  0.242  0.151  0.244-  26 1.09  90 1.40  98 1.40
  51  0.750  0.844  0.758-  27 1.09  91 1.40  99 1.40
  52  0.751  0.159  0.752-  28 1.09 100 1.40  94 1.40
  53  0.245  0.851  0.240-  29 1.09  95 1.40 101 1.41
  54  0.753  0.847  0.244-  30 1.09  88 1.40 102 1.40
  55  0.247  0.157  0.756-  31 1.09  89 1.40 103 1.40
  56  0.753  0.248  0.845-  32 1.09 100 1.40 104 1.40
  57  0.246  0.757  0.153-  33 1.09 105 1.40 101 1.40
  58  0.242  0.242  0.153-  34 1.09  98 1.40 106 1.40
  59  0.751  0.753  0.849-  35 1.09 107 1.40  99 1.40
  60  0.752  0.754  0.155-  36 1.09 108 1.40 102 1.40
  61  0.244  0.245  0.849-  37 1.09 103 1.40 109 1.40
  62  0.249  0.753  0.849-  38 1.09 110 1.40  96 1.40
  63  0.757  0.245  0.156-  39 1.09 111 1.40  97 1.40
  64  0.846  0.849  0.337- 160 1.36 187 1.36  88 1.47
  65  0.155  0.155  0.662- 186 1.35 161 1.35  89 1.46
  66  0.149  0.149  0.337- 185 1.35 162 1.35  90 1.46
  67  0.843  0.846  0.663- 163 1.35 184 1.36  91 1.47
  68  0.158  0.846  0.663- 164 1.35 189 1.36  92 1.47
  69  0.852  0.149  0.337- 165 1.35 188 1.36  93 1.46
  70  0.844  0.156  0.660- 166 1.35 191 1.35  94 1.46
  71  0.152  0.853  0.334- 190 1.36 167 1.36  95 1.47
  72  0.340  0.848  0.855- 207 1.35 168 1.36  96 1.47
  73  0.662  0.154  0.156- 169 1.35 206 1.35  97 1.46
  74  0.335  0.150  0.151- 170 1.35 205 1.35  98 1.46
  75  0.659  0.846  0.853- 204 1.35 171 1.35  99 1.47
  76  0.659  0.156  0.846- 172 1.35 201 1.35 100 1.46
  77  0.337  0.851  0.146- 200 1.35 173 1.36 101 1.47
  78  0.660  0.847  0.150- 203 1.35 174 1.35 102 1.47
  79  0.337  0.153  0.851- 202 1.35 175 1.36 103 1.46
  80  0.847  0.339  0.848- 197 1.35 176 1.36 104 1.46
  81  0.155  0.663  0.154- 196 1.35 177 1.35 105 1.46
  82  0.149  0.335  0.152- 199 1.35 178 1.35 106 1.46
  83  0.844  0.661  0.849- 198 1.35 179 1.35 107 1.46
  84  0.844  0.660  0.156- 195 1.35 180 1.35 108 1.46
  85  0.150  0.337  0.852- 181 1.35 194 1.36 109 1.46
  86  0.157  0.660  0.848- 193 1.35 182 1.35 110 1.46
  87  0.853  0.335  0.152- 192 1.35 183 1.36 111 1.46
  88  0.813  0.817  0.275-  40 1.40  54 1.40  64 1.47
  89  0.187  0.187  0.725-  55 1.40  41 1.40  65 1.46
  90  0.181  0.181  0.274-  50 1.40  42 1.40  66 1.46
  91  0.810  0.814  0.726-  43 1.40  51 1.40  67 1.47
  92  0.190  0.814  0.727-  44 1.40  48 1.40  68 1.47
  93  0.819  0.183  0.276-  49 1.40  45 1.40  69 1.46
  94  0.812  0.188  0.723-  52 1.40  46 1.40  70 1.46
  95  0.185  0.821  0.272-  47 1.40  53 1.40  71 1.47
  96  0.279  0.815  0.820-  62 1.40  48 1.41  72 1.47
  97  0.726  0.185  0.187-  49 1.40  63 1.40  73 1.46
  98  0.272  0.182  0.183-  50 1.40  58 1.40  74 1.46
  99  0.721  0.814  0.819-  59 1.40  51 1.40  75 1.47
 100  0.721  0.188  0.814-  52 1.40  56 1.40  76 1.46
 101  0.275  0.819  0.180-  57 1.40  53 1.41  77 1.47
 102  0.723  0.816  0.183-  60 1.40  54 1.40  78 1.47
 103  0.276  0.186  0.818-  55 1.40  61 1.40  79 1.46
 104  0.814  0.277  0.815-  46 1.40  56 1.40  80 1.46
 105  0.187  0.727  0.184-  47 1.40  57 1.40  81 1.46
 106  0.181  0.272  0.183-  42 1.40  58 1.40  82 1.46
 107  0.811  0.723  0.817-  43 1.40  59 1.40  83 1.46
 108  0.812  0.724  0.186-  40 1.40  60 1.40  84 1.46
 109  0.184  0.276  0.818-  61 1.40  41 1.40  85 1.46
 110  0.190  0.723  0.817-  44 1.40  62 1.40  86 1.46
 111  0.819  0.274  0.185-  45 1.40  63 1.40  87 1.46
 112  0.868  0.919  0.423- 160 1.33 139 1.36   4 2.16
 113  0.136  0.084  0.578- 161 1.32 138 1.35   5 2.12
 114  0.131  0.079  0.422- 162 1.32 137 1.35   5 2.15
 115  0.865  0.916  0.578- 163 1.32 136 1.35   4 2.11
 116  0.137  0.915  0.577- 164 1.32 141 1.35   5 2.12
 117  0.876  0.075  0.418- 165 1.33 140 1.35   4 2.18
 118  0.864  0.086  0.575- 166 1.32 143 1.35   4 2.11
 119  0.133  0.921  0.422- 167 1.32 142 1.35   5 2.15
 120  0.426  0.864  0.926- 168 1.32 159 1.36  15 2.05
 121  0.576  0.136  0.087- 169 1.32 158 1.35   6 2.11
 122  0.419  0.128  0.080- 170 1.33 157 1.35   6 2.15
 123  0.574  0.865  0.925- 171 1.32 156 1.35  15 2.05
 124  0.575  0.135  0.918- 172 1.32 153 1.35   6 2.11
 125  0.425  0.867  0.077- 173 1.33 152 1.35  15 2.05
 126  0.575  0.865  0.080- 174 1.32 155 1.35  15 2.05
 127  0.421  0.132  0.923- 175 1.32 154 1.35   6 2.15
 128  0.920  0.422  0.870- 176 1.33 149 1.36   7 2.17
 129  0.085  0.577  0.137- 177 1.32 148 1.35   8 2.12
 130  0.080  0.422  0.133- 178 1.32 151 1.35   8 2.15
 131  0.916  0.577  0.868- 179 1.32 150 1.35   7 2.12
 132  0.915  0.575  0.138- 180 1.32 147 1.35   8 2.12
 133  0.077  0.418  0.877- 181 1.33 146 1.35   7 2.18
 134  0.087  0.574  0.866- 182 1.32 145 1.35   7 2.11
 135  0.922  0.421  0.134- 183 1.32 144 1.35   8 2.15
 136  0.915  0.865  0.579- 184 1.32 115 1.35   9 2.14
 137  0.080  0.129  0.423- 185 1.32 114 1.35  10 2.14
 138  0.085  0.134  0.577- 186 1.32 113 1.35  10 2.11
 139  0.919  0.868  0.422- 187 1.33 112 1.36   9 2.20
 140  0.923  0.129  0.422- 188 1.32 117 1.35  10 2.14
 141  0.088  0.863  0.577- 189 1.32 116 1.35   9 2.14
 142  0.079  0.874  0.418- 190 1.33 119 1.35   9 2.21
 143  0.916  0.135  0.576- 191 1.32 118 1.35  10 2.11
 144  0.878  0.416  0.078- 192 1.33 135 1.35  11 2.18
 145  0.136  0.575  0.918- 193 1.32 134 1.35  12 2.12
 146  0.131  0.421  0.924- 194 1.32 133 1.35  12 2.15
 147  0.864  0.573  0.088- 195 1.32 132 1.35  11 2.11
 148  0.136  0.576  0.087- 196 1.32 129 1.35  12 2.11
 149  0.869  0.422  0.921- 197 1.33 128 1.36  11 2.16
 150  0.866  0.576  0.919- 198 1.32 131 1.35  11 2.11
 151  0.130  0.421  0.082- 199 1.32 130 1.35  12 2.14
 152  0.422  0.922  0.124- 200 1.33 125 1.35  13 2.14
 153  0.574  0.086  0.866- 201 1.32 124 1.35  14 2.11
 154  0.418  0.079  0.875- 202 1.33 127 1.35  14 2.17
 155  0.573  0.916  0.130- 203 1.32 126 1.35  13 2.10
 156  0.573  0.915  0.874- 204 1.32 123 1.35  14 2.10
 157  0.421  0.080  0.133- 205 1.32 122 1.35  13 2.14
 158  0.576  0.085  0.137- 206 1.32 121 1.35  13 2.12
 159  0.421  0.922  0.883- 207 1.33 120 1.36  14 2.16
 160  0.822  0.907  0.371- 112 1.33  64 1.36
 161  0.181  0.096  0.630- 113 1.32  65 1.35
 162  0.175  0.090  0.369- 114 1.32  66 1.35
 163  0.820  0.905  0.631- 115 1.32  67 1.35
 164  0.181  0.905  0.631- 116 1.32  68 1.35
 165  0.831  0.087  0.365- 117 1.33  69 1.35
 166  0.819  0.098  0.627- 118 1.32  70 1.35
 167  0.178  0.909  0.370- 119 1.32  71 1.36
 168  0.376  0.818  0.910- 120 1.32  72 1.36
 169  0.629  0.180  0.098- 121 1.32  73 1.35
 170  0.366  0.172  0.091- 122 1.33  74 1.35
 171  0.628  0.821  0.913- 123 1.32  75 1.35
 172  0.628  0.180  0.906- 124 1.32  76 1.35
 173  0.372  0.823  0.090- 125 1.33  77 1.36
 174  0.628  0.822  0.091- 126 1.32  78 1.35
 175  0.370  0.178  0.909- 127 1.32  79 1.36
 176  0.907  0.370  0.824- 128 1.33  80 1.36
 177  0.096  0.631  0.180- 129 1.32  81 1.35
 178  0.091  0.368  0.177- 130 1.32  82 1.35
 179  0.904  0.629  0.824- 131 1.32  83 1.35
 180  0.904  0.630  0.180- 132 1.32  84 1.35
 181  0.088  0.365  0.831- 133 1.33  85 1.35
 182  0.099  0.627  0.822- 134 1.32  86 1.35
 183  0.908  0.371  0.180- 135 1.32  87 1.36
 184  0.902  0.820  0.631- 136 1.32  67 1.36
 185  0.090  0.173  0.369- 137 1.32  66 1.35
 186  0.096  0.179  0.630- 138 1.32  65 1.35
 187  0.906  0.824  0.368- 139 1.33  64 1.36
 188  0.909  0.176  0.372- 140 1.32  69 1.36
 189  0.100  0.820  0.630- 141 1.32  68 1.36
 190  0.090  0.831  0.363- 142 1.33  71 1.36
 191  0.905  0.179  0.629- 143 1.32  70 1.35
 192  0.834  0.362  0.089- 144 1.33  87 1.35
 193  0.181  0.628  0.907- 145 1.32  86 1.35
 194  0.177  0.370  0.909- 146 1.32  85 1.36
 195  0.819  0.626  0.098- 147 1.32  84 1.35
 196  0.180  0.629  0.096- 148 1.32  81 1.35
 197  0.824  0.370  0.908- 149 1.33  80 1.35
 198  0.821  0.628  0.908- 150 1.32  83 1.35
 199  0.173  0.367  0.092- 151 1.32  82 1.35
 200  0.368  0.912  0.167- 152 1.33  77 1.35
 201  0.626  0.098  0.821- 153 1.32  76 1.35
 202  0.366  0.091  0.830- 154 1.33  79 1.35
 203  0.627  0.906  0.174- 155 1.32  78 1.35
 204  0.625  0.905  0.829- 156 1.32  75 1.35
 205  0.368  0.092  0.178- 157 1.32  74 1.35
 206  0.630  0.096  0.181- 158 1.32  73 1.35
 207  0.366  0.912  0.839- 159 1.33  72 1.35
 208  0.001  0.998  0.509-   9 2.58   4 2.60   5 2.61  10 2.61   1 2.71
 209  0.507  1.000  0.002-  14 2.52  13 2.52   6 2.60   2 2.70  15 2.91
 210  0.001  0.507  0.002-  11 2.59   7 2.59  12 2.59   8 2.61   3 2.71
 211  0.499  0.765  0.003-  15 1.54
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    211
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  24  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 =     874.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.45E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.96       215.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828443  1.565531  9.337926  0.686318
  Thomas-Fermi vector in A             =   1.940820
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          113
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.98502296  0.98198118  0.36680181
   0.36543094  0.00278235  0.98335328
   0.98281415  0.36557243  0.98566925
   0.86303441  0.99927565  0.50382979
   0.13874138  0.99975222  0.50372117
   0.50231149  0.13723290  0.00268528
   0.00056518  0.50321055  0.86498711
   0.00104416  0.50297714  0.14029238
   0.00073268  0.86247175  0.50450959
   0.00112434  0.13621209  0.50353837
   0.86373093  0.50164275  0.00236048
   0.13789960  0.50161361  0.00284052
   0.50184317  0.00097704  0.13584907
   0.50193206  0.00056823  0.86906536
   0.50076689  0.84607358  0.00230590
   0.88999130  0.73193845  0.26965822
   0.10800549  0.26963894  0.73263929
   0.10341825  0.26473781  0.26743232
   0.88730836  0.72980160  0.73170517
   0.11394794  0.72944663  0.73126910
   0.89861342  0.26418577  0.26701798
   0.89180985  0.26988594  0.73096444
   0.10932504  0.73479641  0.26837863
   0.27265534  0.89332987  0.73671277
   0.73245450  0.10762119  0.27049750
   0.26567734  0.10423354  0.26691625
   0.72653066  0.89181909  0.73510150
   0.72694918  0.11218954  0.72858753
   0.26717145  0.89974461  0.26150914
   0.72964149  0.89467560  0.26594450
   0.27100706  0.11011788  0.73225091
   0.73002219  0.27058044  0.89274273
   0.27013465  0.73225386  0.10620613
   0.26516127  0.26601872  0.10585749
   0.72893536  0.73019818  0.89644849
   0.72875606  0.72994952  0.10791224
   0.26640769  0.26766117  0.89748435
   0.27152044  0.72996200  0.89659208
   0.73308623  0.26905081  0.10935290
   0.84291989  0.75521430  0.24586322
   0.15519398  0.24649888  0.75635533
   0.15066539  0.24155083  0.24382913
   0.84042491  0.75316074  0.75581436
   0.16045161  0.75312958  0.75577939
   0.85005695  0.24238544  0.24484008
   0.84385977  0.24744342  0.75384120
   0.15587841  0.75850401  0.24395153
   0.24951644  0.84550203  0.75900087
   0.75665698  0.15421560  0.24679205
   0.24195776  0.15124316  0.24359494
   0.75009798  0.84436367  0.75771228
   0.75109503  0.15867919  0.75248744
   0.24457561  0.85130396  0.24003382
   0.75285236  0.84684370  0.24374171
   0.24694608  0.15671428  0.75606922
   0.75282996  0.24781680  0.84489100
   0.24635437  0.75703175  0.15257799
   0.24167129  0.24223410  0.15288001
   0.75137484  0.75337640  0.84860206
   0.75226197  0.75409070  0.15472759
   0.24439805  0.24540429  0.84904290
   0.24900133  0.75346880  0.84896130
   0.75698280  0.24509295  0.15606281
   0.84633611  0.84870605  0.33734326
   0.15534850  0.15494706  0.66226685
   0.14947081  0.14865809  0.33658080
   0.84304895  0.84579931  0.66328999
   0.15805776  0.84579669  0.66317289
   0.85213169  0.14895815  0.33679857
   0.84436586  0.15569658  0.66009182
   0.15161978  0.85311494  0.33437027
   0.33975764  0.84772266  0.85549540
   0.66195602  0.15449044  0.15605221
   0.33472488  0.14957190  0.15107746
   0.65885833  0.84619508  0.85321970
   0.65902153  0.15613471  0.84603812
   0.33743695  0.85109482  0.14610165
   0.66006191  0.84728756  0.14995948
   0.33689454  0.15255335  0.85135039
   0.84739366  0.33853502  0.84821368
   0.15512782  0.66273218  0.15448439
   0.14896095  0.33500668  0.15166824
   0.84440124  0.66070702  0.84872711
   0.84433585  0.66034764  0.15553190
   0.15037906  0.33650772  0.85200104
   0.15727537  0.65963465  0.84778768
   0.85266840  0.33493742  0.15199410
   0.81312716  0.81653666  0.27493074
   0.18663139  0.18695996  0.72535016
   0.18122719  0.18110776  0.27390231
   0.81013838  0.81395034  0.72610625
   0.19023913  0.81444954  0.72660484
   0.81882604  0.18260216  0.27554060
   0.81231836  0.18808626  0.72266806
   0.18479696  0.82071150  0.27198266
   0.27873622  0.81501376  0.82027739
   0.72576557  0.18539839  0.18699116
   0.27204238  0.18176883  0.18304008
   0.72080542  0.81411737  0.81906986
   0.72149407  0.18838410  0.81368236
   0.27526776  0.81939991  0.18021068
   0.72252339  0.81563607  0.18342475
   0.27559450  0.18585693  0.81794234
   0.81395220  0.27729945  0.81485226
   0.18654188  0.72670612  0.18434456
   0.18093431  0.27211030  0.18333308
   0.81121557  0.72295726  0.81696901
   0.81242288  0.72390147  0.18593570
   0.18404049  0.27558976  0.81822051
   0.18968687  0.72264981  0.81676078
   0.81911683  0.27350484  0.18499469
   0.86786159  0.91869261  0.42285878
   0.13613151  0.08418161  0.57753180
   0.13093284  0.07867241  0.42235331
   0.86507282  0.91582345  0.57825716
   0.13722403  0.91521548  0.57739192
   0.87607303  0.07529699  0.41831850
   0.86378989  0.08563286  0.57471618
   0.13254729  0.92118916  0.42181922
   0.42587336  0.86429012  0.92593195
   0.57560785  0.13579726  0.08708282
   0.41949917  0.12823202  0.08046977
   0.57448896  0.86472193  0.92486960
   0.57515739  0.13535719  0.91761014
   0.42467420  0.86734358  0.07710894
   0.57458993  0.86515587  0.07965168
   0.42080095  0.13176892  0.92317673
   0.91955513  0.42206923  0.86975735
   0.08528900  0.57687791  0.13716839
   0.08012643  0.42165856  0.13335189
   0.91627968  0.57682977  0.86817575
   0.91526085  0.57535781  0.13768499
   0.07685586  0.41786417  0.87671638
   0.08714015  0.57410602  0.86600178
   0.92236650  0.42110263  0.13412282
   0.91499649  0.86469750  0.57872979
   0.08008524  0.12865758  0.42258326
   0.08517601  0.13414201  0.57736648
   0.91891404  0.86830185  0.42157390
   0.92269705  0.12929854  0.42195857
   0.08793512  0.86345408  0.57695267
   0.07874680  0.87413681  0.41799901
   0.91575543  0.13457756  0.57607418
   0.87758322  0.41632843  0.07848972
   0.13643976  0.57459974  0.91780194
   0.13078685  0.42062626  0.92367108
   0.86358547  0.57280426  0.08831260
   0.13573900  0.57589372  0.08651217
   0.86917387  0.42151694  0.92090368
   0.86603253  0.57607677  0.91903755
   0.12994262  0.42097772  0.08217165
   0.42237378  0.92158716  0.12382891
   0.57431421  0.08561203  0.86639227
   0.41836623  0.07885433  0.87500126
   0.57340584  0.91598793  0.13011292
   0.57260416  0.91525514  0.87408939
   0.42065394  0.07975853  0.13291105
   0.57618732  0.08491282  0.13716309
   0.42059835  0.92151134  0.88288966
   0.82231145  0.90745899  0.37059394
   0.18061791  0.09618072  0.63025231
   0.17485281  0.08999412  0.36878662
   0.81967025  0.90500333  0.63058718
   0.18147587  0.90514700  0.63077845
   0.83144402  0.08657640  0.36494151
   0.81859306  0.09783442  0.62686446
   0.17835037  0.90917191  0.37019231
   0.37582450  0.81799148  0.91020550
   0.62884553  0.17987503  0.09787796
   0.36586638  0.17239230  0.09073454
   0.62805289  0.82133062  0.91307516
   0.62770574  0.17998430  0.90589623
   0.37165311  0.82304181  0.08956622
   0.62847064  0.82194479  0.09083892
   0.37029122  0.17818528  0.90946689
   0.90698615  0.37040270  0.82403349
   0.09641608  0.63080559  0.18027532
   0.09082885  0.36813606  0.17732089
   0.90377140  0.62932845  0.82364511
   0.90419302  0.62967178  0.18026738
   0.08809835  0.36517261  0.83141800
   0.09917430  0.62691058  0.82166506
   0.90796503  0.37083853  0.18044911
   0.90221054  0.82040889  0.63147679
   0.09047792  0.17291141  0.36920785
   0.09617074  0.17895284  0.62993970
   0.90645454  0.82428206  0.36824830
   0.90892157  0.17571438  0.37156886
   0.10000398  0.81953735  0.63018926
   0.08967513  0.83117762  0.36321897
   0.90462433  0.17889803  0.62901670
   0.83356479  0.36228982  0.08866124
   0.18076868  0.62761976  0.90741266
   0.17711160  0.37031997  0.90940012
   0.81872450  0.62551564  0.09848623
   0.17995034  0.62912979  0.09634299
   0.82379396  0.36951388  0.90847872
   0.82058459  0.62805714  0.90791072
   0.17346355  0.36704106  0.09242264
   0.36775060  0.91238096  0.16700737
   0.62634913  0.09760025  0.82105468
   0.36590862  0.09085417  0.82969811
   0.62673403  0.90573125  0.17424458
   0.62527804  0.90460416  0.82916137
   0.36806857  0.09195229  0.17754024
   0.62977438  0.09560573  0.18088518
   0.36627677  0.91186566  0.83875270
   0.00071900  0.99846916  0.50876215
   0.50699818  0.99995315  0.00225186
   0.00061946  0.50688753  0.00230802
   0.49945713  0.76488898  0.00342071
 
 position of ions in cartesian coordinates  (Angst):
  18.60078000 18.58745000  6.92276000
   6.90625000  0.05561000 18.55912000
  18.56291000  6.92229000 18.60283000
  16.29856000 18.91520000  9.50893000
   2.62369000 18.92422000  9.50688000
   9.48391000  2.59747000  0.05068000
   0.01702000  9.52706000 16.32516000
   0.02105000  9.52047000  2.64778000
   0.01795000 16.32586000  9.52176000
   0.02481000  2.57965000  9.50343000
  16.30788000  9.49480000  0.04455000
   2.60397000  9.49425000  0.05361000
   9.47589000  0.01890000  2.56392000
   9.48264000  0.01336000 16.40213000
   9.45526000 16.01398000  0.04352000
  16.80570000 13.85450000  5.08934000
   2.04444000  5.10576000 13.82732000
   1.95461000  5.01160000  5.04733000
  16.75824000 13.81544000 13.80969000
   2.15696000 13.80872000 13.80146000
  16.96813000  5.00115000  5.03951000
  16.84289000  5.11043000 13.79571000
   2.06648000 13.90859000  5.06519000
   5.15356000 16.91062000 13.90420000
  13.83091000  2.03780000  5.10518000
   5.01799000  1.97367000  5.03759000
  13.72285000 16.88202000 13.87379000
  13.73014000  2.12564000 13.75085000
   5.04674000 17.03061000  4.93554000
  13.77834000 16.93468000  5.01925000
   5.12184000  2.08644000 13.81999000
  13.78941000  5.12406000 16.84900000
   5.10149000 13.85998000  2.00446000
   5.00725000  5.03536000  1.99788000
  13.76925000 13.82344000 16.91894000
  13.76041000 13.81637000  2.03666000
   5.03626000  5.06882000 16.93849000
   5.13312000 13.81897000 16.92165000
  13.84184000  5.09276000  2.06385000
  15.91683000 14.29498000  4.64025000
   2.93552000  4.66785000 14.27492000
   2.84647000  4.57266000  4.60186000
  15.87325000 14.25764000 14.26471000
   3.03515000 14.25705000 14.26405000
  16.05120000  4.58846000  4.62094000
  15.93772000  4.68572000 14.22747000
   2.94527000 14.35724000  4.60417000
   4.71681000 16.00543000 14.32485000
  14.28773000  2.91964000  4.65778000
   4.57003000  2.86337000  4.59744000
  14.16793000 15.98388000 14.30053000
  14.18622000  3.00564000 14.20192000
   4.61994000 16.11369000  4.53023000
  14.21638000 16.02928000  4.60021000
   4.66776000  2.96846000 14.26952000
  14.21968000  4.69306000 15.94588000
   4.65285000 14.32910000  2.87965000
   4.56406000  4.58532000  2.88535000
  14.19260000 14.26200000 16.01592000
  14.20455000 14.27344000  2.92022000
   4.62036000  4.64741000 16.02424000
   4.70764000 14.26375000 16.02270000
  14.29332000  4.63944000  2.94542000
  15.98203000 16.06481000  6.36678000
   2.93772000  2.93473000 12.49916000
   2.82449000  2.81472000  6.35239000
  15.92222000 16.01077000 12.51847000
   2.98938000 16.01072000 12.51626000
  16.09094000  2.82040000  6.35650000
  15.94656000  2.94891000 12.45811000
   2.86556000 16.14825000  6.31067000
   6.42126000 16.04775000 16.14602000
  12.49912000  2.92457000  2.94522000
   6.32086000  2.83146000  2.85133000
  12.44596000 16.01883000 16.10307000
  12.44849000  2.95776000 15.96753000
   6.37254000 16.10945000  2.75742000
  12.46382000 16.03740000  2.83023000
   6.36667000  2.88999000 16.06779000
  16.00516000  6.41013000 16.00859000
   2.93041000 12.54426000  2.91563000
   2.81372000  6.34126000  2.86248000
  15.94890000 12.50801000 16.01828000
  15.94287000 12.49913000  2.93540000
   2.84534000  6.37177000 16.08007000
   2.97575000 12.48771000 16.00055000
  16.09993000  6.33995000  2.86863000
  15.35458000 15.45574000  5.18885000
   3.52881000  3.54084000 13.68975000
   3.42365000  3.42872000  5.16944000
  15.30127000 15.40814000 13.70402000
   3.59739000 15.41759000 13.71343000
  15.46172000  3.45701000  5.20036000
  15.34195000  3.56215000 13.63913000
   3.49150000 15.53475000  5.13321000
   5.26889000 15.42855000 15.48134000
  13.70410000  3.50967000  3.52914000
   5.13764000  3.44096000  3.45457000
  13.61528000 15.41158000 15.45855000
  13.62779000  3.56806000 15.35687000
   5.19898000 15.50965000  3.40117000
  13.64332000 15.43842000  3.46183000
   5.20910000  3.52024000 15.43727000
  15.37350000  5.25100000 15.37895000
   3.52377000 13.75521000  3.47919000
   3.41756000  5.15089000  3.46010000
  15.32217000 13.68615000 15.41890000
  15.34060000 13.70213000  3.50922000
   3.48060000  5.21865000 15.44252000
   3.58752000 13.68033000 15.41497000
  15.46665000  5.17729000  3.49146000
  16.38908000 17.38973000  7.98074000
   2.57426000  1.59507000 10.89993000
   2.47503000  1.49033000  7.97120000
  16.33750000 17.33589000 10.91362000
   2.59549000 17.32438000 10.89729000
  16.54347000  1.42643000  7.89505000
  16.31265000  1.62253000 10.84679000
   2.50612000 17.43698000  7.96112000
   8.04765000 16.36154000 17.47539000
  10.86835000  2.57055000  1.64354000
   7.92092000  2.42734000  1.51873000
  10.85355000 16.36971000 17.45534000
  10.86559000  2.56471000 17.31833000
   8.01914000 16.41679000  1.45530000
  10.84961000 16.37539000  1.50329000
   7.95133000  2.49681000 17.42339000
  17.36780000  7.99128000 16.41519000
   1.61165000 10.91921000  2.58882000
   1.51404000  7.98130000  2.51679000
  17.30606000 10.92049000 16.38534000
  17.28177000 10.89044000  2.59857000
   1.45743000  7.91171000 16.54653000
   1.65164000 10.86893000 16.34431000
  17.41579000  7.97078000  2.53134000
  17.28004000 16.36821000 10.92254000
   1.51505000  2.43642000  7.97554000
   1.61224000  2.54069000 10.89681000
  17.35292000 16.43596000  7.95649000
  17.42381000  2.44855000  7.96375000
   1.66486000 16.34467000 10.88900000
   1.49029000 16.54639000  7.88902000
  17.29382000  2.54893000 10.87242000
  16.56988000  7.88025000  1.48136000
   2.58279000 10.87843000 17.32195000
   2.47599000  7.96413000 17.43272000
  16.30578000 10.84196000  1.66675000
   2.56381000 10.90043000  1.63277000
  16.41694000  7.98098000 17.38049000
  16.35773000 10.90639000 17.34527000
   2.45423000  7.96826000  1.55085000
   7.97607000 17.44362000  2.33706000
  10.84928000  1.62301000 16.35168000
   7.90499000  1.49513000 16.51416000
  10.82764000 17.33766000  2.45566000
  10.81765000 17.32602000 16.49695000
   7.94305000  1.51002000  2.50847000
  10.87960000  1.60759000  2.58872000
   7.94780000 17.44446000 16.66304000
  15.52871000 17.17695000  6.99433000
   3.41455000  1.82234000 11.89494000
   3.30389000  1.70446000  6.96022000
  15.48064000 17.13125000 11.90126000
   3.43134000 17.13397000 11.90487000
  15.70050000  1.63976000  6.88765000
  15.45969000  1.85363000 11.83100000
   3.37053000 17.20937000  6.98675000
   7.10257000 15.48518000 17.17858000
  11.87360000  3.40486000  1.84728000
   6.90842000  3.26321000  1.71246000
  11.86474000 15.54839000 17.23274000
  11.85767000  3.40935000 17.09725000
   7.01814000 15.57831000  1.69041000
  11.86694000 15.55755000  1.71443000
   6.99763000  3.37531000 17.16464000
  17.13014000  7.01323000 15.55223000
   1.82207000 11.94005000  3.40239000
   1.71637000  6.96839000  3.34663000
  17.06963000 11.91402000 15.54490000
  17.07314000 11.91859000  3.40224000
   1.66934000  6.91426000 15.69160000
   1.87858000 11.86825000 15.50753000
  17.14417000  7.01955000  3.40567000
  17.03897000 15.53010000 11.91805000
   1.71093000  3.27387000  6.96817000
   1.82022000  3.38900000 11.88904000
  17.11728000 15.60262000  6.95006000
  17.16341000  3.32693000  7.01273000
   1.89306000 15.51360000 11.89375000
   1.69621000 15.73312000  6.85514000
  17.08406000  3.38796000 11.87162000
  15.73883000  6.85747000  1.67333000
   3.41970000 11.88193000 17.12587000
   3.35048000  7.01192000 17.16338000
  15.45890000 11.83968000  1.85876000
   3.39864000 11.90808000  1.81831000
  15.56003000  6.99666000 17.14599000
  15.49962000 11.89021000 17.13527000
   3.27595000  6.94741000  1.74432000
   6.94506000 17.26950000  3.15198000
  11.83141000  1.84978000 15.49601000
   6.91427000  1.72212000 15.65914000
  11.83479000 17.14366000  3.28857000
  11.81183000 17.12429000 15.64901000
   6.95054000  1.74095000  3.35077000
  11.89165000  1.81011000  3.41390000
   6.92188000 17.26176000 15.83003000
   0.01782000 18.89995000  9.60202000
   9.57302000 18.92652000  0.04250000
   0.01208000  9.59407000  0.04356000
   9.43048000 14.47737000  0.06456000
 


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


 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   187728. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41114. kBytes
   fftplans  :      14052. kBytes
   grid      :      53803. kBytes
   one-center:        342. kBytes
   wavefun   :      48417. kBytes
 
     INWAV:  cpu time   20.8609: real time   20.8634
 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          819 (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    0.0415: real time    0.0414


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


    POTLOK:  cpu time    2.1498: real time    2.1505
    SETDIJ:  cpu time    0.1080: real time    0.1080
    TRIAL :  cpu time   50.0921: real time   50.1065
    CORREC:  cpu time   18.2031: real time   18.2056
    CHARGE:  cpu time    6.2310: real time    6.2316
    --------------------------------------------
      LOOP:  cpu time   76.9375: real time   76.9566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579158E+04  (-0.3678826E-08)
 number of electron     874.0000003 magnetization       0.0000000
 augmentation part       43.6286756 magnetization       0.0002414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       542.30115119
  Ewald energy   TEWEN  =     52255.49561595
  -Hartree energ DENC   =    -88744.30329682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2698.17461273
  PAW double counting   =     85026.45866097   -84954.39345348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10553.73366463
  atomic energy  EATOM  =     42150.84255372
  ---------------------------------------------------
  free energy    TOTEN  =     -1579.15782037 eV

  energy without entropy =    -1579.15782037  energy(sigma->0) =    -1579.15782037


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




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


    POTLOK:  cpu time    2.1306: real time    2.1312
    SETDIJ:  cpu time    0.1082: real time    0.1082
    TRIAL :  cpu time   50.0502: real time   50.0582
    CORREC:  cpu time   18.0957: real time   18.0979
    CHARGE:  cpu time    6.2403: real time    6.2410
    --------------------------------------------
      LOOP:  cpu time   76.6278: real time   76.6406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1920853E-08  (-0.3637159E-08)
 number of electron     874.0000003 magnetization       0.0000000
 augmentation part       43.6286765 magnetization       0.0002414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       542.30115119
  Ewald energy   TEWEN  =     52255.49561595
  -Hartree energ DENC   =    -88744.30290643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2698.17460211
  PAW double counting   =     85026.46397599   -84954.39875812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10553.73405478
  atomic energy  EATOM  =     42150.84255372
  ---------------------------------------------------
  free energy    TOTEN  =     -1579.15782037 eV

  energy without entropy =    -1579.15782037  energy(sigma->0) =    -1579.15782037


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


  average scaling for gradient   1.0726


 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 -54.0082       2 -53.9825       3 -53.9785       4 -44.2179       5 -44.1211
       6 -44.1275       7 -44.2163       8 -44.1119       9 -44.4109      10 -44.0834
      11 -44.1966      12 -44.0651      13 -44.0306      14 -44.1684      15 -80.6426
      16 -39.9873      17 -40.1002      18 -40.1435      19 -39.7458      20 -39.8895
      21 -40.1393      22 -40.0017      23 -40.0537      24 -40.0217      25 -40.0837
      26 -40.1396      27 -39.7909      28 -39.9154      29 -40.1415      30 -40.0220
      31 -40.1011      32 -39.9951      33 -40.0322      34 -40.1533      35 -39.7414
      36 -39.8932      37 -40.1556      38 -39.9598      39 -40.0891      40 -56.9279
      41 -57.0628      42 -57.0928      43 -56.6937      44 -56.8758      45 -57.0747
      46 -56.9356      47 -57.0159      48 -56.9636      49 -57.0413      50 -57.0853
      51 -56.7409      52 -56.8892      53 -57.0874      54 -56.9705      55 -57.0578
      56 -56.9329      57 -57.0148      58 -57.0978      59 -56.7019      60 -56.8933
      61 -57.0910      62 -56.9187      63 -57.0490      64 -58.5759      65 -58.2299
      66 -58.4269      67 -58.0866      68 -58.1871      69 -58.5181      70 -58.1775
      71 -58.5273      72 -58.5938      73 -58.2221      74 -58.4704      75 -58.1724
      76 -58.1707      77 -58.5364      78 -58.2420      79 -58.5897      80 -58.5586
      81 -58.1915      82 -58.4210      83 -58.0541      84 -58.1625      85 -58.5155
      86 -58.1485      87 -58.5291      88 -57.3934      89 -57.4222      90 -57.4863
      91 -57.1216      92 -57.3062      93 -57.4675      94 -57.2902      95 -57.4748
      96 -57.3849      97 -57.4078      98 -57.4944      99 -57.1335     100 -57.2873
     101 -57.4719     102 -57.3193     103 -57.4914     104 -57.3719     105 -57.3799
     106 -57.4918     107 -57.0927     108 -57.2872     109 -57.4847     110 -57.2730
     111 -57.4737     112 -73.5633     113 -73.1938     114 -73.3742     115 -73.0872
     116 -73.1550     117 -73.4793     118 -73.1775     119 -73.4772     120 -74.0310
     121 -73.1902     122 -73.4231     123 -73.6219     124 -73.1608     125 -73.9322
     126 -73.6437     127 -73.5732     128 -73.5624     129 -73.1598     130 -73.3592
     131 -73.0753     132 -73.1518     133 -73.4681     134 -73.1457     135 -73.4934
     136 -73.1081     137 -73.3703     138 -73.1907     139 -73.5777     140 -73.4857
     141 -73.1829     142 -73.4897     143 -73.1665     144 -73.4823     145 -73.1310
     146 -73.4760     147 -73.1559     148 -73.1529     149 -73.5638     150 -73.0698
     151 -73.3582     152 -73.4846     153 -73.1690     154 -73.5726     155 -73.2237
     156 -73.1980     157 -73.4291     158 -73.1866     159 -73.5610     160 -72.4158
     161 -72.0661     162 -72.2471     163 -71.9347     164 -72.0245     165 -72.3544
     166 -72.0228     167 -72.3451     168 -72.4018     169 -72.0619     170 -72.3051
     171 -72.0055     172 -72.0224     173 -72.3420     174 -72.0557     175 -72.4306
     176 -72.4069     177 -72.0305     178 -72.2397     179 -71.9113     180 -72.0096
     181 -72.3501     182 -71.9939     183 -72.3553     184 -71.9279     185 -72.2509
     186 -72.0682     187 -72.4102     188 -72.3480     189 -72.0143     190 -72.3491
     191 -72.0270     192 -72.3678     193 -71.9908     194 -72.3412     195 -72.0040
     196 -72.0252     197 -72.4085     198 -71.9073     199 -72.2399     200 -72.3563
     201 -72.0162     202 -72.4337     203 -72.0919     204 -72.0350     205 -72.2904
     206 -72.0570     207 -72.4305     208 -99.5050     209 -99.3545     210 -99.4587
     211 -80.0352
 
 
 
 E-fermi :  -2.7510     XC(G=0):  -3.8257     alpha+bet : -2.8900


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.1746      1.00000
      2     -46.4463      1.00000
      3     -46.4225      1.00000
      4     -28.1981      1.00000
      5     -28.1896      1.00000
      6     -28.1766      1.00000
      7     -28.1705      1.00000
      8     -28.1696      1.00000
      9     -28.1665      1.00000
     10     -28.1609      1.00000
     11     -28.1519      1.00000
     12     -28.1462      1.00000
     13     -26.6563      1.00000
     14     -26.6281      1.00000
     15     -26.6014      1.00000
     16     -26.5944      1.00000
     17     -26.5811      1.00000
     18     -26.5453      1.00000
     19     -26.5444      1.00000
     20     -26.5334      1.00000
     21     -26.5064      1.00000
     22     -26.5013      1.00000
     23     -26.4564      1.00000
     24     -26.4396      1.00000
     25     -26.3222      1.00000
     26     -26.2717      1.00000
     27     -26.2607      1.00000
     28     -26.2529      1.00000
     29     -26.2204      1.00000
     30     -26.2188      1.00000
     31     -26.2159      1.00000
     32     -26.1960      1.00000
     33     -26.1813      1.00000
     34     -26.1795      1.00000
     35     -26.1072      1.00000
     36     -26.1000      1.00000
     37     -21.7542      1.00000
     38     -21.6459      1.00000
     39     -21.6179      1.00000
     40     -21.6037      1.00000
     41     -21.6023      1.00000
     42     -21.5737      1.00000
     43     -21.5351      1.00000
     44     -21.5301      1.00000
     45     -21.5223      1.00000
     46     -21.5055      1.00000
     47     -21.4778      1.00000
     48     -21.4227      1.00000
     49     -21.4106      1.00000
     50     -21.3504      1.00000
     51     -21.2914      1.00000
     52     -21.2760      1.00000
     53     -21.2646      1.00000
     54     -21.2422      1.00000
     55     -21.2268      1.00000
     56     -21.2184      1.00000
     57     -21.2074      1.00000
     58     -21.1960      1.00000
     59     -21.1906      1.00000
     60     -21.1100      1.00000
     61     -21.1085      1.00000
     62     -20.3767      1.00000
     63     -20.3518      1.00000
     64     -20.3312      1.00000
     65     -20.3115      1.00000
     66     -20.2333      1.00000
     67     -20.2278      1.00000
     68     -20.2168      1.00000
     69     -19.9731      1.00000
     70     -19.9536      1.00000
     71     -19.9326      1.00000
     72     -19.8981      1.00000
     73     -19.8415      1.00000
     74     -19.8218      1.00000
     75     -19.7798      1.00000
     76     -19.7657      1.00000
     77     -19.7632      1.00000
     78     -19.6892      1.00000
     79     -19.6833      1.00000
     80     -19.6621      1.00000
     81     -19.5516      1.00000
     82     -19.5364      1.00000
     83     -19.5044      1.00000
     84     -19.4940      1.00000
     85     -19.4201      1.00000
     86     -19.3272      1.00000
     87     -19.1830      1.00000
     88     -19.1039      1.00000
     89     -18.9718      1.00000
     90     -18.9578      1.00000
     91     -18.9382      1.00000
     92     -18.8881      1.00000
     93     -18.8234      1.00000
     94     -18.8107      1.00000
     95     -18.7838      1.00000
     96     -18.6217      1.00000
     97     -17.1151      1.00000
     98     -17.1070      1.00000
     99     -17.1005      1.00000
    100     -17.0892      1.00000
    101     -17.0772      1.00000
    102     -17.0403      1.00000
    103     -17.0240      1.00000
    104     -16.9905      1.00000
    105     -16.9692      1.00000
    106     -16.9658      1.00000
    107     -16.9623      1.00000
    108     -16.8910      1.00000
    109     -16.8896      1.00000
    110     -16.8637      1.00000
    111     -16.7298      1.00000
    112     -16.6969      1.00000
    113     -14.7465      1.00000
    114     -14.7397      1.00000
    115     -14.7099      1.00000
    116     -14.7024      1.00000
    117     -14.6936      1.00000
    118     -14.6803      1.00000
    119     -14.6716      1.00000
    120     -14.6656      1.00000
    121     -14.6025      1.00000
    122     -14.5911      1.00000
    123     -14.5819      1.00000
    124     -14.5797      1.00000
    125     -14.5752      1.00000
    126     -14.5663      1.00000
    127     -14.4090      1.00000
    128     -14.3670      1.00000
    129     -14.3594      1.00000
    130     -14.3468      1.00000
    131     -14.3397      1.00000
    132     -14.3073      1.00000
    133     -14.2262      1.00000
    134     -14.2093      1.00000
    135     -14.1915      1.00000
    136     -14.1715      1.00000
    137     -14.1012      1.00000
    138     -14.0848      1.00000
    139     -14.0368      1.00000
    140     -14.0343      1.00000
    141     -13.9702      1.00000
    142     -13.9637      1.00000
    143     -13.9339      1.00000
    144     -13.8263      1.00000
    145     -13.8138      1.00000
    146     -13.7620      1.00000
    147     -13.7496      1.00000
    148     -13.7079      1.00000
    149     -13.6996      1.00000
    150     -13.6871      1.00000
    151     -13.6780      1.00000
    152     -13.6618      1.00000
    153     -13.6139      1.00000
    154     -13.5817      1.00000
    155     -13.5744      1.00000
    156     -13.5646      1.00000
    157     -13.5555      1.00000
    158     -13.5449      1.00000
    159     -13.4348      1.00000
    160     -13.3965      1.00000
    161     -12.6487      1.00000
    162     -12.6313      1.00000
    163     -12.5700      1.00000
    164     -12.5597      1.00000
    165     -12.5373      1.00000
    166     -12.5333      1.00000
    167     -12.5024      1.00000
    168     -12.4975      1.00000
    169     -12.4428      1.00000
    170     -12.4313      1.00000
    171     -12.4181      1.00000
    172     -12.4156      1.00000
    173     -12.3781      1.00000
    174     -12.3694      1.00000
    175     -12.2515      1.00000
    176     -12.2060      1.00000
    177     -11.7617      1.00000
    178     -11.6164      1.00000
    179     -11.6028      1.00000
    180     -11.5646      1.00000
    181     -11.4488      1.00000
    182     -11.4410      1.00000
    183     -11.4234      1.00000
    184     -11.2685      1.00000
    185     -10.6866      1.00000
    186     -10.6558      1.00000
    187     -10.5948      1.00000
    188     -10.5839      1.00000
    189     -10.5520      1.00000
    190     -10.5377      1.00000
    191     -10.5232      1.00000
    192     -10.5049      1.00000
    193     -10.4874      1.00000
    194     -10.4305      1.00000
    195     -10.4251      1.00000
    196     -10.4081      1.00000
    197     -10.3925      1.00000
    198     -10.3748      1.00000
    199     -10.3511      1.00000
    200     -10.2801      1.00000
    201     -10.2594      1.00000
    202     -10.2425      1.00000
    203     -10.1973      1.00000
    204     -10.1690      1.00000
    205     -10.0780      1.00000
    206     -10.0608      1.00000
    207     -10.0239      1.00000
    208      -9.9955      1.00000
    209      -9.9827      1.00000
    210      -9.9650      1.00000
    211      -9.9501      1.00000
    212      -9.9314      1.00000
    213      -9.9272      1.00000
    214      -9.9038      1.00000
    215      -9.9019      1.00000
    216      -9.8915      1.00000
    217      -9.8792      1.00000
    218      -9.8743      1.00000
    219      -9.8648      1.00000
    220      -9.8454      1.00000
    221      -9.8173      1.00000
    222      -9.7981      1.00000
    223      -9.7876      1.00000
    224      -9.7773      1.00000
    225      -9.7598      1.00000
    226      -9.7440      1.00000
    227      -9.7275      1.00000
    228      -9.7174      1.00000
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    478       0.5036      0.00000
    479       0.5298      0.00000
    480       0.5727      0.00000
    481       0.5842      0.00000
    482       0.7037      0.00000
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    485       0.8909      0.00000
    486       1.0233      0.00000
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    488       1.0795      0.00000
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    500       1.4934      0.00000
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    550       3.3114      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.1745      1.00000
      2     -46.4468      1.00000
      3     -46.4203      1.00000
      4     -28.1981      1.00000
      5     -28.1896      1.00000
      6     -28.1766      1.00000
      7     -28.1705      1.00000
      8     -28.1696      1.00000
      9     -28.1665      1.00000
     10     -28.1609      1.00000
     11     -28.1519      1.00000
     12     -28.1462      1.00000
     13     -26.6567      1.00000
     14     -26.6281      1.00000
     15     -26.6014      1.00000
     16     -26.5943      1.00000
     17     -26.5811      1.00000
     18     -26.5453      1.00000
     19     -26.5444      1.00000
     20     -26.5334      1.00000
     21     -26.5064      1.00000
     22     -26.5013      1.00000
     23     -26.4564      1.00000
     24     -26.4396      1.00000
     25     -26.3218      1.00000
     26     -26.2717      1.00000
     27     -26.2607      1.00000
     28     -26.2529      1.00000
     29     -26.2204      1.00000
     30     -26.2188      1.00000
     31     -26.2159      1.00000
     32     -26.1960      1.00000
     33     -26.1813      1.00000
     34     -26.1795      1.00000
     35     -26.1072      1.00000
     36     -26.1000      1.00000
     37     -21.7547      1.00000
     38     -21.6460      1.00000
     39     -21.6179      1.00000
     40     -21.6039      1.00000
     41     -21.6023      1.00000
     42     -21.5740      1.00000
     43     -21.5351      1.00000
     44     -21.5301      1.00000
     45     -21.5223      1.00000
     46     -21.5055      1.00000
     47     -21.4778      1.00000
     48     -21.4227      1.00000
     49     -21.4106      1.00000
     50     -21.3503      1.00000
     51     -21.2913      1.00000
     52     -21.2760      1.00000
     53     -21.2646      1.00000
     54     -21.2422      1.00000
     55     -21.2268      1.00000
     56     -21.2184      1.00000
     57     -21.2074      1.00000
     58     -21.1960      1.00000
     59     -21.1906      1.00000
     60     -21.1100      1.00000
     61     -21.1085      1.00000
     62     -20.3767      1.00000
     63     -20.3518      1.00000
     64     -20.3312      1.00000
     65     -20.3115      1.00000
     66     -20.2335      1.00000
     67     -20.2278      1.00000
     68     -20.2168      1.00000
     69     -19.9731      1.00000
     70     -19.9537      1.00000
     71     -19.9325      1.00000
     72     -19.8981      1.00000
     73     -19.8415      1.00000
     74     -19.8218      1.00000
     75     -19.7799      1.00000
     76     -19.7656      1.00000
     77     -19.7632      1.00000
     78     -19.6892      1.00000
     79     -19.6833      1.00000
     80     -19.6621      1.00000
     81     -19.5514      1.00000
     82     -19.5364      1.00000
     83     -19.5044      1.00000
     84     -19.4940      1.00000
     85     -19.4201      1.00000
     86     -19.3272      1.00000
     87     -19.1830      1.00000
     88     -19.1039      1.00000
     89     -18.9718      1.00000
     90     -18.9578      1.00000
     91     -18.9382      1.00000
     92     -18.8880      1.00000
     93     -18.8233      1.00000
     94     -18.8107      1.00000
     95     -18.7839      1.00000
     96     -18.6217      1.00000
     97     -17.1151      1.00000
     98     -17.1070      1.00000
     99     -17.1005      1.00000
    100     -17.0892      1.00000
    101     -17.0772      1.00000
    102     -17.0403      1.00000
    103     -17.0240      1.00000
    104     -16.9905      1.00000
    105     -16.9692      1.00000
    106     -16.9658      1.00000
    107     -16.9624      1.00000
    108     -16.8910      1.00000
    109     -16.8895      1.00000
    110     -16.8637      1.00000
    111     -16.7298      1.00000
    112     -16.6969      1.00000
    113     -14.7465      1.00000
    114     -14.7397      1.00000
    115     -14.7100      1.00000
    116     -14.7024      1.00000
    117     -14.6936      1.00000
    118     -14.6803      1.00000
    119     -14.6716      1.00000
    120     -14.6657      1.00000
    121     -14.6024      1.00000
    122     -14.5912      1.00000
    123     -14.5819      1.00000
    124     -14.5798      1.00000
    125     -14.5753      1.00000
    126     -14.5662      1.00000
    127     -14.4090      1.00000
    128     -14.3669      1.00000
    129     -14.3594      1.00000
    130     -14.3467      1.00000
    131     -14.3397      1.00000
    132     -14.3073      1.00000
    133     -14.2261      1.00000
    134     -14.2093      1.00000
    135     -14.1914      1.00000
    136     -14.1715      1.00000
    137     -14.1013      1.00000
    138     -14.0848      1.00000
    139     -14.0368      1.00000
    140     -14.0343      1.00000
    141     -13.9703      1.00000
    142     -13.9638      1.00000
    143     -13.9339      1.00000
    144     -13.8263      1.00000
    145     -13.8138      1.00000
    146     -13.7619      1.00000
    147     -13.7496      1.00000
    148     -13.7079      1.00000
    149     -13.6995      1.00000
    150     -13.6871      1.00000
    151     -13.6780      1.00000
    152     -13.6618      1.00000
    153     -13.6139      1.00000
    154     -13.5817      1.00000
    155     -13.5744      1.00000
    156     -13.5646      1.00000
    157     -13.5555      1.00000
    158     -13.5448      1.00000
    159     -13.4348      1.00000
    160     -13.3964      1.00000
    161     -12.6487      1.00000
    162     -12.6313      1.00000
    163     -12.5700      1.00000
    164     -12.5598      1.00000
    165     -12.5373      1.00000
    166     -12.5333      1.00000
    167     -12.5024      1.00000
    168     -12.4975      1.00000
    169     -12.4428      1.00000
    170     -12.4313      1.00000
    171     -12.4181      1.00000
    172     -12.4157      1.00000
    173     -12.3781      1.00000
    174     -12.3694      1.00000
    175     -12.2514      1.00000
    176     -12.2060      1.00000
    177     -11.7617      1.00000
    178     -11.6165      1.00000
    179     -11.6028      1.00000
    180     -11.5646      1.00000
    181     -11.4489      1.00000
    182     -11.4410      1.00000
    183     -11.4234      1.00000
    184     -11.2685      1.00000
    185     -10.6873      1.00000
    186     -10.6559      1.00000
    187     -10.5948      1.00000
    188     -10.5839      1.00000
    189     -10.5520      1.00000
    190     -10.5377      1.00000
    191     -10.5234      1.00000
    192     -10.5049      1.00000
    193     -10.4874      1.00000
    194     -10.4305      1.00000
    195     -10.4251      1.00000
    196     -10.4080      1.00000
    197     -10.3925      1.00000
    198     -10.3748      1.00000
    199     -10.3510      1.00000
    200     -10.2801      1.00000
    201     -10.2593      1.00000
    202     -10.2424      1.00000
    203     -10.1972      1.00000
    204     -10.1691      1.00000
    205     -10.0778      1.00000
    206     -10.0606      1.00000
    207     -10.0239      1.00000
    208      -9.9956      1.00000
    209      -9.9826      1.00000
    210      -9.9651      1.00000
    211      -9.9501      1.00000
    212      -9.9314      1.00000
    213      -9.9272      1.00000
    214      -9.9038      1.00000
    215      -9.9018      1.00000
    216      -9.8915      1.00000
    217      -9.8791      1.00000
    218      -9.8743      1.00000
    219      -9.8648      1.00000
    220      -9.8454      1.00000
    221      -9.8173      1.00000
    222      -9.7982      1.00000
    223      -9.7877      1.00000
    224      -9.7773      1.00000
    225      -9.7598      1.00000
    226      -9.7440      1.00000
    227      -9.7275      1.00000
    228      -9.7174      1.00000
    229      -9.6886      1.00000
    230      -9.6748      1.00000
    231      -9.6066      1.00000
    232      -9.5783      1.00000
    233      -9.4486      1.00000
    234      -9.3500      1.00000
    235      -9.3353      1.00000
    236      -9.3244      1.00000
    237      -9.3026      1.00000
    238      -9.2656      1.00000
    239      -9.2426      1.00000
    240      -9.2217      1.00000
    241      -9.2021      1.00000
    242      -9.1958      1.00000
    243      -9.1556      1.00000
    244      -9.0129      1.00000
    245      -8.6802      1.00000
    246      -8.6645      1.00000
    247      -8.6000      1.00000
    248      -8.5709      1.00000
    249      -8.5566      1.00000
    250      -8.5510      1.00000
    251      -8.4544      1.00000
    252      -8.4104      1.00000
    253      -8.3743      1.00000
    254      -8.3262      1.00000
    255      -8.2435      1.00000
    256      -8.1962      1.00000
    257      -8.1719      1.00000
    258      -8.0701      1.00000
    259      -8.0515      1.00000
    260      -8.0457      1.00000
    261      -8.0392      1.00000
    262      -8.0097      1.00000
    263      -7.9711      1.00000
    264      -7.9631      1.00000
    265      -7.9496      1.00000
    266      -7.9369      1.00000
    267      -7.9092      1.00000
    268      -7.8885      1.00000
    269      -7.8651      1.00000
    270      -7.8411      1.00000
    271      -7.8305      1.00000
    272      -7.7937      1.00000
    273      -7.7848      1.00000
    274      -7.7793      1.00000
    275      -7.7562      1.00000
    276      -7.7295      1.00000
    277      -7.7199      1.00000
    278      -7.6757      1.00000
    279      -7.6248      1.00000
    280      -7.6171      1.00000
    281      -7.6017      1.00000
    282      -7.5827      1.00000
    283      -7.5694      1.00000
    284      -7.4660      1.00000
    285      -7.3207      1.00000
    286      -7.3178      1.00000
    287      -7.3029      1.00000
    288      -7.2929      1.00000
    289      -7.2759      1.00000
    290      -7.2403      1.00000
    291      -7.2042      1.00000
    292      -7.1848      1.00000
    293      -7.1536      1.00000
    294      -7.1390      1.00000
    295      -7.1153      1.00000
    296      -7.1036      1.00000
    297      -7.0805      1.00000
    298      -6.9949      1.00000
    299      -6.9797      1.00000
    300      -6.9768      1.00000
    301      -6.9311      1.00000
    302      -6.9257      1.00000
    303      -6.9038      1.00000
    304      -6.8717      1.00000
    305      -6.8661      1.00000
    306      -6.8363      1.00000
    307      -6.8078      1.00000
    308      -6.8033      1.00000
    309      -6.7665      1.00000
    310      -6.7658      1.00000
    311      -6.7475      1.00000
    312      -6.7370      1.00000
    313      -6.7049      1.00000
    314      -6.6926      1.00000
    315      -6.6450      1.00000
    316      -6.6148      1.00000
    317      -6.6040      1.00000
    318      -6.5639      1.00000
    319      -6.5578      1.00000
    320      -6.5530      1.00000
    321      -6.4896      1.00000
    322      -6.4766      1.00000
    323      -6.4676      1.00000
    324      -6.4492      1.00000
    325      -6.4322      1.00000
    326      -6.3944      1.00000
    327      -6.3920      1.00000
    328      -6.3773      1.00000
    329      -6.3578      1.00000
    330      -6.3517      1.00000
    331      -6.3075      1.00000
    332      -6.2797      1.00000
    333      -6.2669      1.00000
    334      -6.2598      1.00000
    335      -6.2479      1.00000
    336      -6.2355      1.00000
    337      -6.2273      1.00000
    338      -6.2038      1.00000
    339      -6.2009      1.00000
    340      -6.1893      1.00000
    341      -6.1774      1.00000
    342      -6.1491      1.00000
    343      -6.1453      1.00000
    344      -6.1311      1.00000
    345      -6.0590      1.00000
    346      -6.0309      1.00000
    347      -6.0195      1.00000
    348      -5.9942      1.00000
    349      -5.9878      1.00000
    350      -5.9606      1.00000
    351      -5.9562      1.00000
    352      -5.9307      1.00000
    353      -5.9282      1.00000
    354      -5.9151      1.00000
    355      -5.9030      1.00000
    356      -5.8966      1.00000
    357      -5.8626      1.00000
    358      -5.8574      1.00000
    359      -5.8402      1.00000
    360      -5.8198      1.00000
    361      -5.7995      1.00000
    362      -5.7869      1.00000
    363      -5.7782      1.00000
    364      -5.7553      1.00000
    365      -5.7002      1.00000
    366      -5.6619      1.00000
    367      -5.6563      1.00000
    368      -5.6404      1.00000
    369      -5.5911      1.00000
    370      -5.5428      1.00000
    371      -5.5295      1.00000
    372      -5.5131      1.00000
    373      -5.5061      1.00000
    374      -5.4391      1.00000
    375      -5.4013      1.00000
    376      -5.3697      1.00000
    377      -5.3651      1.00000
    378      -5.3499      1.00000
    379      -5.3464      1.00000
    380      -5.3357      1.00000
    381      -5.3245      1.00000
    382      -5.3024      1.00000
    383      -5.2872      1.00000
    384      -5.2416      1.00000
    385      -5.2301      1.00000
    386      -5.2080      1.00000
    387      -5.1918      1.00000
    388      -5.1807      1.00000
    389      -5.1606      1.00000
    390      -5.1174      1.00000
    391      -5.0968      1.00000
    392      -5.0881      1.00000
    393      -5.0813      1.00000
    394      -5.0723      1.00000
    395      -5.0668      1.00000
    396      -5.0613      1.00000
    397      -5.0178      1.00000
    398      -4.9985      1.00000
    399      -4.9886      1.00000
    400      -4.9812      1.00000
    401      -4.9718      1.00000
    402      -4.9541      1.00000
    403      -4.9448      1.00000
    404      -4.9294      1.00000
    405      -4.8879      1.00000
    406      -4.8573      1.00000
    407      -4.8497      1.00000
    408      -4.8468      1.00000
    409      -4.8404      1.00000
    410      -4.8332      1.00000
    411      -4.8082      1.00000
    412      -4.7927      1.00000
    413      -4.7806      1.00000
    414      -4.7633      1.00000
    415      -4.7599      1.00000
    416      -4.7278      1.00000
    417      -4.6254      1.00000
    418      -4.6173      1.00000
    419      -4.5876      1.00000
    420      -4.5608      1.00000
    421      -4.1443      1.00000
    422      -4.1276      1.00000
    423      -4.0957      1.00000
    424      -4.0716      1.00000
    425      -4.0579      1.00000
    426      -3.9524      1.00000
    427      -3.9433      1.00000
    428      -3.9345      1.00000
    429      -3.9275      1.00000
    430      -3.9192      1.00000
    431      -3.9125      1.00000
    432      -3.8257      1.00000
    433      -3.8063      1.00000
    434      -3.7999      1.00000
    435      -3.6742      1.00000
    436      -3.6454      1.00000
    437      -2.8873      1.00000
    438      -1.9719      0.00000
    439      -1.9174      0.00000
    440      -0.9749      0.00000
    441      -0.6255      0.00000
    442      -0.5901      0.00000
    443      -0.5116      0.00000
    444      -0.4408      0.00000
    445      -0.4142      0.00000
    446      -0.3940      0.00000
    447      -0.3815      0.00000
    448      -0.3625      0.00000
    449      -0.3555      0.00000
    450      -0.2589      0.00000
    451      -0.2428      0.00000
    452      -0.2310      0.00000
    453      -0.2246      0.00000
    454      -0.2166      0.00000
    455      -0.2092      0.00000
    456      -0.1686      0.00000
    457      -0.1435      0.00000
    458      -0.1219      0.00000
    459      -0.0737      0.00000
    460      -0.0697      0.00000
    461      -0.0309      0.00000
    462      -0.0183      0.00000
    463      -0.0004      0.00000
    464       0.0082      0.00000
    465       0.0331      0.00000
    466       0.0463      0.00000
    467       0.0608      0.00000
    468       0.0767      0.00000
    469       0.1300      0.00000
    470       0.1963      0.00000
    471       0.2069      0.00000
    472       0.2304      0.00000
    473       0.3069      0.00000
    474       0.3371      0.00000
    475       0.3692      0.00000
    476       0.4531      0.00000
    477       0.4769      0.00000
    478       0.5039      0.00000
    479       0.5304      0.00000
    480       0.5731      0.00000
    481       0.5845      0.00000
    482       0.7038      0.00000
    483       0.7503      0.00000
    484       0.7790      0.00000
    485       0.8909      0.00000
    486       1.0233      0.00000
    487       1.0477      0.00000
    488       1.0795      0.00000
    489       1.1998      0.00000
    490       1.2096      0.00000
    491       1.2165      0.00000
    492       1.2328      0.00000
    493       1.3404      0.00000
    494       1.3576      0.00000
    495       1.4144      0.00000
    496       1.4244      0.00000
    497       1.4424      0.00000
    498       1.4629      0.00000
    499       1.4709      0.00000
    500       1.4934      0.00000
    501       1.5443      0.00000
    502       1.6018      0.00000
    503       1.6446      0.00000
    504       1.8738      0.00000
    505       1.9160      0.00000
    506       1.9428      0.00000
    507       1.9569      0.00000
    508       2.1061      0.00000
    509       2.1485      0.00000
    510       2.2712      0.00000
    511       2.3330      0.00000
    512       2.3424      0.00000
    513       2.3709      0.00000
    514       2.4045      0.00000
    515       2.4321      0.00000
    516       2.4347      0.00000
    517       2.4674      0.00000
    518       2.4736      0.00000
    519       2.4871      0.00000
    520       2.5171      0.00000
    521       2.6143      0.00000
    522       2.6338      0.00000
    523       2.6960      0.00000
    524       2.7226      0.00000
    525       2.8296      0.00000
    526       2.8411      0.00000
    527       2.8579      0.00000
    528       2.8926      0.00000
    529       2.9705      0.00000
    530       2.9832      0.00000
    531       2.9955      0.00000
    532       3.0110      0.00000
    533       3.0236      0.00000
    534       3.0401      0.00000
    535       3.0633      0.00000
    536       3.0684      0.00000
    537       3.0747      0.00000
    538       3.0965      0.00000
    539       3.1231      0.00000
    540       3.1342      0.00000
    541       3.1480      0.00000
    542       3.1573      0.00000
    543       3.1652      0.00000
    544       3.1715      0.00000
    545       3.2023      0.00000
    546       3.2184      0.00000
    547       3.2319      0.00000
    548       3.2625      0.00000
    549       3.2843      0.00000
    550       3.3088      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
-30.531   0.001  -0.003   5.081  -0.000   0.001   0.004   0.014
  0.001 -30.532   0.000  -0.000   5.081  -0.000  -0.020  -0.063
 -0.003   0.000 -30.532   0.001  -0.000   5.081   0.004   0.012
  5.081  -0.000   0.001   5.666   0.000  -0.000  -0.000   0.000
 -0.000   5.081  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.081  -0.000   0.000   5.666  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.112
  0.014  -0.063   0.012   0.000   0.000   0.000   7.112  35.171
 pseudopotential strength for first ion, spin component:           2
-30.531   0.001  -0.003   5.081  -0.000   0.001   0.004   0.014
  0.001 -30.532   0.000  -0.000   5.081  -0.000  -0.020  -0.063
 -0.003   0.000 -30.532   0.001  -0.000   5.081   0.004   0.012
  5.081  -0.000   0.001   5.666   0.000  -0.000  -0.000   0.000
 -0.000   5.081  -0.000   0.000   5.667   0.000   0.002   0.000
  0.001  -0.000   5.081  -0.000   0.000   5.666  -0.000   0.000
  0.004  -0.020   0.004  -0.000   0.002  -0.000   1.417   7.112
  0.014  -0.063   0.012   0.000   0.000   0.000   7.112  35.171
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.000  -0.014   0.005
 -0.000   2.000   0.000  -0.000  -0.005  -0.000   0.064  -0.022
  0.000   0.000   2.000   0.000  -0.000  -0.005  -0.013   0.004
 -0.005  -0.000   0.000   0.007  -0.000   0.000  -0.007   0.000
 -0.000  -0.005  -0.000  -0.000   0.012  -0.000   0.045  -0.000
  0.000  -0.000  -0.005   0.000  -0.000   0.007  -0.006   0.000
 -0.014   0.064  -0.013  -0.007   0.045  -0.006   0.219  -0.001
  0.005  -0.022   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.025   5.963   0.000   5.988
  3        0.025   5.963   0.000   5.988
  4        0.142   0.146   0.052   0.339
  5        0.142   0.147   0.052   0.342
  6        0.143   0.149   0.053   0.345
  7        0.141   0.145   0.051   0.338
  8        0.142   0.147   0.052   0.342
  9        0.137   0.137   0.047   0.321
 10        0.144   0.150   0.053   0.347
 11        0.142   0.147   0.052   0.341
 12        0.143   0.149   0.053   0.345
 13        0.144   0.153   0.055   0.351
 14        0.142   0.150   0.054   0.347
 15        0.391   6.455   4.423  11.269
 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   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 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   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 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        0.870   1.771   0.000   2.641
 41        0.869   1.770   0.000   2.639
 42        0.869   1.771   0.000   2.640
 43        0.870   1.771   0.000   2.641
 44        0.870   1.770   0.000   2.640
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.867   1.765   0.000   2.632
 49        0.870   1.771   0.000   2.641
 50        0.870   1.773   0.000   2.643
 51        0.867   1.766   0.000   2.633
 52        0.870   1.771   0.000   2.641
 53        0.867   1.766   0.000   2.633
 54        0.867   1.766   0.000   2.634
 55        0.870   1.772   0.000   2.642
 56        0.869   1.771   0.000   2.640
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.640
 59        0.869   1.770   0.000   2.639
 60        0.870   1.769   0.000   2.639
 61        0.869   1.772   0.000   2.641
 62        0.869   1.770   0.000   2.639
 63        0.869   1.770   0.000   2.639
 64        0.874   1.761   0.000   2.635
 65        0.874   1.776   0.000   2.650
 66        0.875   1.773   0.000   2.648
 67        0.872   1.766   0.000   2.638
 68        0.872   1.768   0.000   2.640
 69        0.875   1.770   0.000   2.645
 70        0.874   1.774   0.000   2.647
 71        0.873   1.764   0.000   2.637
 72        0.873   1.762   0.000   2.636
 73        0.874   1.776   0.000   2.650
 74        0.875   1.772   0.000   2.647
 75        0.872   1.767   0.000   2.639
 76        0.874   1.774   0.000   2.648
 77        0.873   1.767   0.000   2.639
 78        0.872   1.770   0.000   2.642
 79        0.875   1.769   0.000   2.645
 80        0.875   1.766   0.000   2.641
 81        0.874   1.775   0.000   2.649
 82        0.874   1.772   0.000   2.647
 83        0.874   1.771   0.000   2.644
 84        0.874   1.773   0.000   2.647
 85        0.875   1.769   0.000   2.644
 86        0.874   1.773   0.000   2.647
 87        0.875   1.769   0.000   2.643
 88        0.860   1.783   0.000   2.642
 89        0.863   1.785   0.000   2.648
 90        0.862   1.787   0.000   2.649
 91        0.860   1.780   0.000   2.640
 92        0.860   1.778   0.000   2.638
 93        0.862   1.787   0.000   2.649
 94        0.862   1.785   0.000   2.648
 95        0.860   1.781   0.000   2.641
 96        0.859   1.781   0.000   2.641
 97        0.862   1.785   0.000   2.647
 98        0.862   1.787   0.000   2.649
 99        0.860   1.780   0.000   2.640
100        0.862   1.786   0.000   2.648
101        0.860   1.781   0.000   2.641
102        0.861   1.780   0.000   2.640
103        0.862   1.789   0.000   2.651
104        0.861   1.787   0.000   2.649
105        0.862   1.785   0.000   2.647
106        0.862   1.785   0.000   2.647
107        0.862   1.785   0.000   2.647
108        0.862   1.785   0.000   2.647
109        0.862   1.786   0.000   2.648
110        0.862   1.785   0.000   2.647
111        0.861   1.786   0.000   2.647
112        1.266   2.574   0.000   3.840
113        1.264   2.583   0.000   3.846
114        1.266   2.579   0.000   3.845
115        1.263   2.583   0.000   3.845
116        1.263   2.581   0.000   3.844
117        1.265   2.575   0.000   3.840
118        1.263   2.584   0.000   3.847
119        1.267   2.575   0.000   3.842
120        1.255   2.574   0.000   3.829
121        1.263   2.585   0.000   3.848
122        1.266   2.578   0.000   3.844
123        1.251   2.579   0.000   3.830
124        1.263   2.585   0.000   3.848
125        1.253   2.575   0.000   3.828
126        1.252   2.578   0.000   3.829
127        1.267   2.576   0.000   3.844
128        1.266   2.574   0.000   3.841
129        1.263   2.583   0.000   3.846
130        1.266   2.578   0.000   3.844
131        1.263   2.584   0.000   3.847
132        1.263   2.582   0.000   3.845
133        1.265   2.574   0.000   3.839
134        1.262   2.583   0.000   3.846
135        1.268   2.576   0.000   3.844
136        1.262   2.579   0.000   3.840
137        1.266   2.580   0.000   3.847
138        1.264   2.584   0.000   3.848
139        1.265   2.568   0.000   3.834
140        1.267   2.579   0.000   3.846
141        1.262   2.578   0.000   3.839
142        1.264   2.568   0.000   3.832
143        1.264   2.584   0.000   3.848
144        1.265   2.575   0.000   3.840
145        1.264   2.583   0.000   3.847
146        1.267   2.578   0.000   3.845
147        1.263   2.585   0.000   3.847
148        1.264   2.584   0.000   3.848
149        1.266   2.576   0.000   3.843
150        1.263   2.586   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.267   2.574   0.000   3.841
153        1.263   2.585   0.000   3.847
154        1.266   2.577   0.000   3.843
155        1.264   2.582   0.000   3.846
156        1.263   2.583   0.000   3.846
157        1.266   2.579   0.000   3.846
158        1.264   2.583   0.000   3.846
159        1.265   2.573   0.000   3.838
160        1.280   2.561   0.000   3.840
161        1.279   2.567   0.000   3.846
162        1.279   2.566   0.000   3.845
163        1.278   2.565   0.000   3.843
164        1.278   2.566   0.000   3.844
165        1.279   2.561   0.000   3.840
166        1.279   2.566   0.000   3.845
167        1.280   2.563   0.000   3.843
168        1.280   2.559   0.000   3.839
169        1.279   2.568   0.000   3.846
170        1.279   2.565   0.000   3.844
171        1.279   2.564   0.000   3.843
172        1.279   2.568   0.000   3.847
173        1.279   2.560   0.000   3.839
174        1.279   2.564   0.000   3.843
175        1.280   2.564   0.000   3.844
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.279   2.565   0.000   3.844
179        1.278   2.566   0.000   3.844
180        1.279   2.567   0.000   3.846
181        1.279   2.561   0.000   3.840
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.278   2.563   0.000   3.841
185        1.279   2.567   0.000   3.846
186        1.279   2.568   0.000   3.847
187        1.280   2.558   0.000   3.838
188        1.280   2.566   0.000   3.846
189        1.278   2.563   0.000   3.841
190        1.279   2.559   0.000   3.837
191        1.279   2.568   0.000   3.846
192        1.279   2.561   0.000   3.840
193        1.279   2.567   0.000   3.846
194        1.280   2.565   0.000   3.845
195        1.279   2.566   0.000   3.845
196        1.279   2.568   0.000   3.847
197        1.280   2.561   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.566   0.000   3.845
202        1.280   2.561   0.000   3.841
203        1.279   2.568   0.000   3.847
204        1.279   2.567   0.000   3.845
205        1.280   2.565   0.000   3.845
206        1.279   2.567   0.000   3.846
207        1.279   2.562   0.000   3.840
208        1.591   3.624   0.000   5.214
209        1.592   3.621   0.000   5.213
210        1.591   3.626   0.000   5.216
211        1.626   3.293   0.000   4.919
------------------------------------------------
tot      208.274 415.946   4.998 629.219
 


 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       -0.000   0.000   0.001   0.001
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23       -0.000   0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000  -0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000   0.000   0.000  -0.000
 48        0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000  -0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000  -0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -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        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125        0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131        0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149       -0.000   0.000   0.000   0.000
150       -0.000  -0.000   0.000  -0.000
151        0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.001   0.000   0.001
156       -0.000  -0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.001   0.000  -0.001
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168        0.000  -0.000   0.000  -0.000
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181        0.000   0.000   0.000   0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190       -0.000   0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   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  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.001   0.000   0.001
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000  -0.001   0.000  -0.001
208       -0.000  -0.000   0.000  -0.000
209        0.000   0.000   0.000   0.000
210       -0.000  -0.000   0.000  -0.000
211       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot       -0.000  -0.000   0.001   0.000
 
    FORLOC:  cpu time    0.4195: real time    0.4195
    FORNL :  cpu time   28.6181: real time   28.6198
    STRESS:  cpu time   55.4038: real time   55.4086
    FORCOR:  cpu time    2.2892: real time    2.2895
    OFIELD:  cpu time    0.0189: real time    0.0191

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

         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)  -14.52152

 E6    (eV) :    -9.9044
 E8    (eV) :    -4.6171
 % E8        : 31.79
    FORVDW:  cpu time    9.2803: real time    9.2814

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   542.30115   542.30115   542.30115
  Ewald   20453.58632 17329.18430 14472.41509  -334.73350   293.25670   242.52743
  Hartree 32653.28577 29324.87235 26766.14497  -289.53293   200.14993   180.13683
  E(xc)   -3564.18769 -3563.64597 -3564.35993    -0.13287     0.50085     0.30247
  Local  -64057.25802-57565.67818-52192.18859   621.89445  -486.42067  -418.29354
  n-local -1270.40525 -1264.59896 -1268.06127     0.32568    -2.08849    -1.32793
  augment   231.45511   216.50689   231.14651    -0.10096     0.39913     0.03619
  Kinetic 15013.40713 14987.56603 15014.26832     2.29345    -5.77391    -3.05019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.85832    -6.87085    -6.88186     0.00722     0.01789     0.00228
  -------------------------------------------------------------------------------------
  Total      -4.67381    -0.36324    -5.21560     0.02055     0.04144     0.33355
  in kB      -1.11028    -0.08629    -1.23899     0.00488     0.00984     0.07924
  external pressure =       -0.81 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
 -----------------------------------------------------------------------------------------------
   -.201E+02 -.171E+02 0.301E+03   0.191E+02 0.160E+02 -.296E+03   0.941E+00 0.105E+01 -.482E+01
   0.376E+03 -.685E+02 -.178E+02   -.371E+03 0.686E+02 0.160E+02   -.511E+01 -.124E+00 0.172E+01
   -.230E+02 0.315E+03 -.149E+02   0.218E+02 -.310E+03 0.140E+02   0.117E+01 -.490E+01 0.856E+00
   0.111E+03 -.159E+01 -.159E+02   -.110E+03 0.150E+01 0.164E+02   -.154E+01 0.110E+00 -.590E+00
   -.109E+03 -.188E-01 -.138E+02   0.108E+03 0.182E-01 0.140E+02   0.147E+01 0.731E-03 -.225E+00
   -.147E+02 -.124E+03 -.223E+01   0.150E+02 0.123E+03 0.224E+01   -.385E+00 0.154E+01 -.144E-01
   -.190E+01 -.146E+02 0.115E+03   0.186E+01 0.151E+02 -.114E+03   0.584E-01 -.591E+00 -.157E+01
   -.967E+00 -.125E+02 -.114E+03   0.996E+00 0.127E+02 0.113E+03   -.303E-01 -.217E+00 0.148E+01
   -.222E+01 0.115E+03 -.157E+02   0.217E+01 -.114E+03 0.162E+02   0.670E-01 -.158E+01 -.643E+00
   -.810E+00 -.110E+03 -.141E+02   0.832E+00 0.109E+03 0.143E+02   -.234E-01 0.148E+01 -.205E+00
   0.111E+03 -.114E+02 -.263E+01   -.110E+03 0.119E+02 0.254E+01   -.160E+01 -.687E+00 0.106E+00
   -.108E+03 -.934E+01 -.131E+01   0.107E+03 0.957E+01 0.134E+01   0.153E+01 -.267E+00 -.272E-01
   -.128E+02 -.219E+02 -.131E+03   0.130E+02 0.218E+02 0.130E+03   -.228E+00 0.779E-01 0.179E+01
   -.160E+02 -.214E+02 0.133E+03   0.165E+02 0.213E+02 -.132E+03   -.648E+00 0.895E-01 -.189E+01
   -.712E+02 0.357E+03 -.684E+01   0.721E+02 -.358E+03 0.689E+01   -.812E+00 0.220E+01 -.564E-01
   -.423E+02 0.492E+02 -.474E+02   0.472E+02 -.517E+02 0.499E+02   -.488E+01 0.243E+01 -.245E+01
   0.423E+02 -.466E+02 0.503E+02   -.472E+02 0.490E+02 -.528E+02   0.489E+01 -.239E+01 0.246E+01
   0.415E+02 -.478E+02 -.483E+02   -.464E+02 0.502E+02 0.508E+02   0.488E+01 -.241E+01 -.244E+01
   -.434E+02 0.467E+02 0.486E+02   0.483E+02 -.492E+02 -.511E+02   -.486E+01 0.242E+01 0.249E+01
   0.437E+02 0.476E+02 0.496E+02   -.486E+02 -.501E+02 -.521E+02   0.483E+01 0.246E+01 0.253E+01
   -.429E+02 -.453E+02 -.458E+02   0.480E+02 0.476E+02 0.481E+02   -.501E+01 -.227E+01 -.231E+01
   -.429E+02 -.447E+02 0.488E+02   0.478E+02 0.471E+02 -.512E+02   -.496E+01 -.231E+01 0.238E+01
   0.421E+02 0.499E+02 -.485E+02   -.469E+02 -.523E+02 0.511E+02   0.483E+01 0.247E+01 -.251E+01
   -.413E+02 -.431E+02 0.520E+02   0.436E+02 0.481E+02 -.543E+02   -.236E+01 -.494E+01 0.231E+01
   0.488E+02 0.394E+02 -.487E+02   -.513E+02 -.442E+02 0.511E+02   0.251E+01 0.484E+01 -.243E+01
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   0.154E+03 0.416E+03 -.395E+02   -.165E+03 -.450E+03 0.218E+02   0.109E+02 0.335E+02 0.177E+02
   -.176E+03 0.381E+03 -.110E+02   0.189E+03 -.412E+03 -.876E+01   -.128E+02 0.318E+02 0.197E+02
   0.435E+02 -.438E+03 -.303E+02   -.534E+02 0.471E+03 0.482E+02   0.991E+01 -.330E+02 -.179E+02
   -.478E+02 0.500E+02 0.424E+03   0.668E+02 -.609E+02 -.456E+03   -.190E+02 0.110E+02 0.320E+02
   0.749E+02 -.529E+02 -.387E+03   -.944E+02 0.651E+02 0.418E+03   0.195E+02 -.122E+02 -.309E+02
   0.528E+02 0.473E+02 -.407E+03   -.721E+02 -.584E+02 0.438E+03   0.193E+02 0.111E+02 -.314E+02
   -.756E+02 -.631E+02 0.389E+03   0.946E+02 0.750E+02 -.421E+03   -.190E+02 -.119E+02 0.313E+02
   -.772E+02 -.613E+02 -.379E+03   0.972E+02 0.743E+02 0.410E+03   -.200E+02 -.130E+02 -.302E+02
   0.676E+02 0.728E+02 0.394E+03   -.885E+02 -.851E+02 -.424E+03   0.209E+02 0.123E+02 0.298E+02
   0.723E+02 -.515E+02 0.398E+03   -.911E+02 0.628E+02 -.430E+03   0.188E+02 -.114E+02 0.317E+02
   -.280E+02 0.270E+02 -.432E+03   0.442E+02 -.358E+02 0.466E+03   -.163E+02 0.884E+01 -.341E+02
   -.716E+02 0.381E+03 -.577E+02   0.904E+02 -.413E+03 0.695E+02   -.187E+02 0.314E+02 -.118E+02
   0.571E+02 -.400E+03 0.473E+02   -.769E+02 0.432E+03 -.586E+02   0.198E+02 -.311E+02 0.113E+02
   0.732E+02 -.382E+03 -.509E+02   -.929E+02 0.413E+03 0.623E+02   0.198E+02 -.311E+02 -.114E+02
   -.525E+02 0.413E+03 0.498E+02   0.718E+02 -.444E+03 -.618E+02   -.193E+02 0.313E+02 0.121E+02
   -.357E+02 -.423E+03 0.300E+02   0.529E+02 0.456E+03 -.394E+02   -.172E+02 -.335E+02 0.933E+01
   0.704E+02 0.387E+03 -.487E+02   -.891E+02 -.418E+03 0.601E+02   0.187E+02 0.316E+02 -.115E+02
   0.682E+02 0.386E+03 0.689E+02   -.890E+02 -.415E+03 -.821E+02   0.208E+02 0.295E+02 0.132E+02
   -.740E+02 -.375E+03 -.598E+02   0.941E+02 0.406E+03 0.719E+02   -.201E+02 -.305E+02 -.122E+02
   0.374E+03 0.858E+02 0.689E+02   -.403E+03 -.992E+02 -.907E+02   0.286E+02 0.134E+02 0.218E+02
   -.360E+03 -.478E+02 -.625E+02   0.390E+03 0.597E+02 0.827E+02   -.306E+02 -.118E+02 -.202E+02
   -.413E+03 0.376E+02 -.328E+02   0.447E+03 -.473E+02 0.500E+02   -.333E+02 0.971E+01 -.172E+02
   0.377E+03 -.356E+02 0.563E+02   -.409E+03 0.461E+02 -.756E+02   0.318E+02 -.104E+02 0.193E+02
   -.366E+03 -.397E+02 0.611E+02   0.397E+03 0.509E+02 -.811E+02   -.311E+02 -.112E+02 0.200E+02
   0.411E+03 0.557E+02 -.451E+02   -.443E+03 -.672E+02 0.644E+02   0.315E+02 0.115E+02 -.194E+02
   0.366E+03 -.505E+02 -.621E+02   -.397E+03 0.616E+02 0.817E+02   0.313E+02 -.111E+02 -.196E+02
   -.390E+03 0.560E+02 0.545E+02   0.421E+03 -.678E+02 -.745E+02   -.307E+02 0.118E+02 0.200E+02
   0.110E+03 -.876E+02 -.427E+03   -.122E+03 0.109E+03 0.456E+03   0.127E+02 -.214E+02 -.293E+02
   -.646E+02 0.519E+02 0.406E+03   0.757E+02 -.710E+02 -.438E+03   -.111E+02 0.191E+02 0.317E+02
   0.761E+02 0.428E+02 0.419E+03   -.884E+02 -.631E+02 -.449E+03   0.123E+02 0.204E+02 0.305E+02
   -.967E+02 -.880E+02 -.428E+03   0.108E+03 0.108E+03 0.459E+03   -.113E+02 -.197E+02 -.309E+02
   -.102E+03 -.892E+02 0.434E+03   0.113E+03 0.109E+03 -.465E+03   -.109E+02 -.195E+02 0.312E+02
   0.509E+02 0.284E+02 -.427E+03   -.618E+02 -.469E+02 0.459E+03   0.109E+02 0.185E+02 -.323E+02
   -.651E+02 0.526E+02 -.395E+03   0.771E+02 -.724E+02 0.426E+03   -.120E+02 0.199E+02 -.309E+02
   0.129E+03 -.922E+02 0.424E+03   -.142E+03 0.115E+03 -.452E+03   0.138E+02 -.224E+02 0.277E+02
   -.743E+01 -.111E+01 -.137E+03   0.747E+01 0.119E+01 0.138E+03   -.447E-01 -.875E-01 -.989E+00
   -.137E+03 -.164E+03 -.877E+01   0.138E+03 0.163E+03 0.883E+01   -.101E+01 0.217E+00 -.596E-01
   -.828E+01 -.126E+03 -.747E+01   0.833E+01 0.127E+03 0.752E+01   -.551E-01 -.966E+00 -.556E-01
   -.836E+01 0.886E+03 -.123E+02   0.798E+01 -.918E+03 0.127E+02   0.390E+00 0.318E+02 -.411E+00
 -----------------------------------------------------------------------------------------------
   0.885E+01 -.280E+02 0.110E+02   0.187E-12 0.682E-12 -.876E-12   -.885E+01 0.280E+02 -.110E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.60078     18.58745      6.92276        -0.006258     -0.011453     -0.002383
      6.90625      0.05561     18.55912         0.010998      0.023429     -0.008434
     18.56291      6.92229     18.60283        -0.005775      0.004068     -0.004809
     16.29856     18.91520      9.50893         0.000064     -0.002716      0.000451
      2.62369     18.92422      9.50688         0.000199     -0.000210      0.001152
      9.48391      2.59747      0.05068         0.001598     -0.018311      0.000381
      0.01702      9.52706     16.32516        -0.000593      0.001877     -0.000663
      0.02105      9.52047      2.64778         0.002973      0.000065     -0.000590
      0.01795     16.32586      9.52176         0.002306      0.003887      0.002209
      0.02481      2.57965      9.50343         0.002247     -0.001533      0.001039
     16.30788      9.49480      0.04455        -0.001913     -0.000571     -0.000008
      2.60397      9.49425      0.05361         0.001106      0.002165      0.000715
      9.47589      0.01890      2.56392         0.001478     -0.000222     -0.000392
      9.48264      0.01336     16.40213        -0.000167      0.000028     -0.001870
      9.45526     16.01398      0.04352         0.002762     -0.015697      0.000284
     16.80570     13.85450      5.08934         0.005223     -0.009815      0.007043
      2.04444      5.10576     13.82732        -0.013741      0.002087      0.000894
      1.95461      5.01160      5.04733        -0.004546      0.003296      0.001658
     16.75824     13.81544     13.80969         0.011641     -0.001978     -0.000148
      2.15696     13.80872     13.80146        -0.005135     -0.005512     -0.006095
     16.96813      5.00115      5.03951         0.003844      0.007806      0.005339
     16.84289      5.11043     13.79571         0.002593      0.005425     -0.007193
      2.06648     13.90859      5.06519        -0.011242     -0.000439      0.003010
      5.15356     16.91062     13.90420        -0.006675      0.009600     -0.000521
     13.83091      2.03780      5.10518         0.007517     -0.007760     -0.000324
      5.01799      1.97367      5.03759        -0.000862     -0.008527      0.004847
     13.72285     16.88202     13.87379         0.011173      0.010584     -0.003845
     13.73014      2.12564     13.75085         0.003498     -0.013907     -0.002537
      5.04674     17.03061      4.93554        -0.003138      0.005340      0.007265
     13.77834     16.93468      5.01925         0.008547      0.003761      0.004396
      5.12184      2.08644     13.81999        -0.006356     -0.007978     -0.000727
     13.78941      5.12406     16.84900        -0.001426      0.001510     -0.001540
      5.10149     13.85998      2.00446        -0.005308      0.003983     -0.000817
      5.00725      5.03536      1.99788         0.000544     -0.001428     -0.005634
     13.76925     13.82344     16.91894         0.003038      0.003461     -0.000631
     13.76041     13.81637      2.03666         0.001867      0.002339     -0.007606
      5.03626      5.06882     16.93849         0.004609      0.004628      0.000110
      5.13312     13.81897     16.92165        -0.001822     -0.001362     -0.000769
     13.84184      5.09276      2.06385         0.001920     -0.001076     -0.008450
     15.91683     14.29498      4.64025        -0.014306     -0.003334     -0.008067
      2.93552      4.66785     14.27492         0.011409     -0.006884      0.014643
      2.84647      4.57266      4.60186         0.007522     -0.000528     -0.006043
     15.87325     14.25764     14.26471         0.000966      0.007329      0.005111
      3.03515     14.25705     14.26405         0.002477      0.006326      0.002768
     16.05120      4.58846      4.62094        -0.009055      0.005670     -0.008981
     15.93772      4.68572     14.22747        -0.014583      0.003668      0.005050
      2.94527     14.35724      4.60417         0.007909     -0.000292     -0.012661
      4.71681     16.00543     14.32485        -0.007446     -0.004348      0.000320
     14.28773      2.91964      4.65778         0.006473     -0.000062     -0.008308
      4.57003      2.86337      4.59744        -0.009891      0.012493     -0.007327
     14.16793     15.98388     14.30053         0.006861      0.000227      0.005728
     14.18622      3.00564     14.20192         0.009327      0.013826      0.005120
      4.61994     16.11369      4.53023        -0.000016     -0.001112      0.001984
     14.21638     16.02928      4.60021        -0.003730     -0.006010     -0.008113
      4.66776      2.96846     14.26952        -0.009524      0.007714      0.010911
     14.21968      4.69306     15.94588         0.000693     -0.002274     -0.006192
      4.65285     14.32910      2.87965        -0.007609      0.006701      0.004395
      4.56406      4.58532      2.88535        -0.006828     -0.002771      0.005987
     14.19260     14.26200     16.01592         0.000023      0.011884     -0.005797
     14.20455     14.27344      2.92022         0.006385      0.008610      0.012138
      4.62036      4.64741     16.02424        -0.008532     -0.002964     -0.005396
      4.70764     14.26375     16.02270        -0.003859      0.006580     -0.008000
     14.29332      4.63944      2.94542         0.008095     -0.009560      0.008500
     15.98203     16.06481      6.36678        -0.005571     -0.010656     -0.010465
      2.93772      2.93473     12.49916         0.000004      0.000353      0.014473
      2.82449      2.81472      6.35239         0.004110      0.003476     -0.007348
     15.92222     16.01077     12.51847        -0.001527     -0.001563      0.017780
      2.98938     16.01072     12.51626         0.005819     -0.002871      0.019847
     16.09094      2.82040      6.35650        -0.009814      0.002878     -0.012457
     15.94656      2.94891     12.45811         0.000607     -0.000249     -0.004672
      2.86556     16.14825      6.31067         0.001211      0.000998     -0.006372
      6.42126     16.04775     16.14602        -0.017848     -0.012830     -0.001945
     12.49912      2.92457      2.94522         0.015461      0.000928      0.001472
      6.32086      2.83146      2.85133        -0.001134      0.001639     -0.002873
     12.44596     16.01883     16.10307         0.017141     -0.011106     -0.004373
     12.44849      2.95776     15.96753         0.013704     -0.002103     -0.010377
      6.37254     16.10945      2.75742        -0.009046     -0.007361     -0.001073
     12.46382     16.03740      2.83023         0.014252     -0.013713      0.001820
      6.36667      2.88999     16.06779        -0.002128      0.009970     -0.002379
     16.00516      6.41013     16.00859        -0.004674     -0.001382     -0.011786
      2.93041     12.54426      2.91563        -0.006910      0.008730      0.001858
      2.81372      6.34126      2.86248         0.009723     -0.013717      0.000881
     15.94890     12.50801     16.01828        -0.002604      0.007771      0.001457
     15.94287     12.49913      2.93540        -0.004369      0.007419      0.003779
      2.84534      6.37177     16.08007         0.002567     -0.008579     -0.007068
      2.97575     12.48771     16.00055         0.000307      0.010077     -0.002745
     16.09993      6.33995      2.86863        -0.007831     -0.010869      0.005455
     15.35458     15.45574      5.18885         0.006433     -0.003027      0.003324
      3.52881      3.54084     13.68975        -0.009734      0.001387      0.004215
      3.42365      3.42872      5.16944        -0.002909      0.003568     -0.009459
     15.30127     15.40814     13.70402         0.007416      0.001752     -0.000014
      3.59739     15.41759     13.71343        -0.003947     -0.002614      0.001095
     15.46172      3.45701      5.20036         0.003573     -0.004072      0.002708
     15.34195      3.56215     13.63913         0.007863     -0.008133     -0.000841
      3.49150     15.53475      5.13321        -0.000803      0.000535      0.000514
      5.26889     15.42855     15.48134        -0.002829     -0.001893      0.001543
     13.70410      3.50967      3.52914         0.010763      0.000923     -0.002368
      5.13764      3.44096      3.45457        -0.004384     -0.011623      0.004095
     13.61528     15.41158     15.45855         0.003434      0.001981      0.007666
     13.62779      3.56806     15.35687         0.000126     -0.006964      0.001565
      5.19898     15.50965      3.40117        -0.002048      0.004976     -0.001654
     13.64332     15.43842      3.46183         0.001451      0.002199      0.004300
      5.20910      3.52024     15.43727         0.002984     -0.006128     -0.002582
     15.37350      5.25100     15.37895        -0.002015     -0.001053     -0.003663
      3.52377     13.75521      3.47919        -0.012592      0.016130      0.008752
      3.41756      5.15089      3.46010        -0.004921     -0.005163      0.004969
     15.32217     13.68615     15.41890         0.006173      0.010739     -0.001102
     15.34060     13.70213      3.50922         0.011139      0.004130      0.002678
      3.48060      5.21865     15.44252        -0.005970      0.007453      0.001338
      3.58752     13.68033     15.41497        -0.004311      0.003474     -0.006237
     15.46665      5.17729      3.49146         0.008841      0.000043      0.003966
     16.38908     17.38973      7.98074         0.002400      0.007163      0.016307
      2.57426      1.59507     10.89993        -0.010708     -0.015208     -0.013724
      2.47503      1.49033      7.97120        -0.003394     -0.010895      0.020620
     16.33750     17.33589     10.91362         0.009556      0.013958     -0.013815
      2.59549     17.32438     10.89729        -0.009245      0.014330     -0.013276
     16.54347      1.42643      7.89505         0.008364     -0.013992      0.012079
     16.31265      1.62253     10.84679         0.007884     -0.013926     -0.014711
      2.50612     17.43698      7.96112        -0.003520      0.010537      0.017396
      8.04765     16.36154     17.47539         0.009847     -0.000324      0.000916
     10.86835      2.57055      1.64354        -0.017145     -0.004206     -0.017447
      7.92092      2.42734      1.51873         0.014216     -0.007364     -0.017004
     10.85355     16.36971     17.45534        -0.012905      0.007545      0.012369
     10.86559      2.56471     17.31833        -0.017288     -0.007807      0.021027
      8.01914     16.41679      1.45530         0.009045      0.000495     -0.001214
     10.84961     16.37539      1.50329        -0.011843      0.007397     -0.018642
      7.95133      2.49681     17.42339         0.020204     -0.000949      0.010231
     17.36780      7.99128     16.41519         0.006734      0.017234      0.001565
      1.61165     10.91921      2.58882        -0.014661     -0.009151     -0.006726
      1.51404      7.98130      2.51679        -0.010879      0.018613     -0.004940
     17.30606     10.92049     16.38534         0.014186     -0.014882      0.006198
     17.28177     10.89044      2.59857         0.014705     -0.015253     -0.006235
      1.45743      7.91171     16.54653        -0.013408      0.012444      0.008760
      1.65164     10.86893     16.34431        -0.014217     -0.014387      0.006146
     17.41579      7.97078      2.53134         0.012240      0.017658     -0.004972
     17.28004     16.36821     10.92254         0.015730      0.010316     -0.015477
      1.51505      2.43642      7.97554        -0.012033     -0.003501      0.019736
      1.61224      2.54069     10.89681        -0.017533     -0.010121     -0.014097
     17.35292     16.43596      7.95649         0.009895      0.004342      0.016436
     17.42381      2.44855      7.96375         0.013104     -0.004404      0.021485
      1.66486     16.34467     10.88900        -0.016934      0.009664     -0.015879
      1.49029     16.54639      7.88902        -0.015020      0.009566      0.012192
     17.29382      2.54893     10.87242         0.014638     -0.009055     -0.013944
     16.56988      7.88025      1.48136         0.007557      0.011071     -0.012815
      2.58279     10.87843     17.32195        -0.008554     -0.015645      0.012047
      2.47599      7.96413     17.43272        -0.003892      0.017354      0.012909
     16.30578     10.84196      1.66675         0.007848     -0.016183     -0.010886
      2.56381     10.90043      1.63277        -0.008887     -0.011831     -0.014437
     16.41694      7.98098     17.38049         0.001481      0.015734      0.007817
     16.35773     10.90639     17.34527         0.007053     -0.015029      0.010738
      2.45423      7.96826      1.55085        -0.001634      0.017382     -0.010792
      7.97607     17.44362      2.33706         0.015641      0.015044     -0.006285
     10.84928      1.62301     16.35168        -0.015703     -0.014121      0.014695
      7.90499      1.49513     16.51416         0.022522     -0.005276      0.000010
     10.82764     17.33766      2.45566        -0.012969      0.008631     -0.008024
     10.81765     17.32602     16.49695        -0.019899      0.004994      0.000497
      7.94305      1.51002      2.50847         0.022151     -0.008533     -0.004269
     10.87960      1.60759      2.58872        -0.017438     -0.012492     -0.013127
      7.94780     17.44446     16.66304         0.001237      0.018555      0.017972
     15.52871     17.17695      6.99433        -0.013747     -0.002632     -0.003413
      3.41455      1.82234     11.89494         0.006141     -0.003362      0.011056
      3.30389      1.70446      6.96022         0.012317      0.000095     -0.004594
     15.48064     17.13125     11.90126        -0.007008      0.001389      0.009710
      3.43134     17.13397     11.90487         0.008494      0.002272      0.008542
     15.70050      1.63976      6.88765        -0.002780     -0.003676     -0.010423
     15.45969      1.85363     11.83100        -0.010661     -0.002365      0.008674
      3.37053     17.20937      6.98675         0.016867     -0.004830     -0.001884
      7.10257     15.48518     17.17858        -0.014060     -0.020973     -0.001967
     11.87360      3.40486      1.84728         0.007904      0.014567     -0.004329
      6.90842      3.26321      1.71246        -0.012757      0.004772     -0.008148
     11.86474     15.54839     17.23274         0.022773     -0.019483      0.002208
     11.85767      3.40935     17.09725         0.005806      0.013970      0.007578
      7.01814     15.57831      1.69041        -0.020722     -0.013987     -0.003176
     11.86694     15.55755      1.71443         0.018371     -0.020085     -0.002407
      6.99763      3.37531     17.16464        -0.007419      0.015279     -0.000446
     17.13014      7.01323     15.55223        -0.005113     -0.005025     -0.016898
      1.82207     11.94005      3.40239        -0.002422      0.016050      0.008071
      1.71637      6.96839      3.34663        -0.001806     -0.005324      0.012781
     17.06963     11.91402     15.54490         0.006247      0.013508     -0.008824
     17.07314     11.91859      3.40224         0.004306      0.012720      0.007958
      1.66934      6.91426     15.69160        -0.004185     -0.009513     -0.005175
      1.87858     11.86825     15.50753        -0.002842      0.009074     -0.012131
     17.14417      7.01955      3.40567        -0.001912     -0.004932      0.015637
     17.03897     15.53010     11.91805         0.007808     -0.008884      0.008865
      1.71093      3.27387      6.96817        -0.003117      0.012079     -0.004668
      1.82022      3.38900     11.88904        -0.009245      0.009354      0.010219
     17.11728     15.60262      6.95006         0.001430     -0.012535     -0.005284
     17.16341      3.32693      7.01273         0.002022      0.017915     -0.002443
      1.89306     15.51360     11.89375        -0.006885     -0.011928      0.007464
      1.69621     15.73312      6.85514        -0.006639     -0.007375     -0.008766
     17.08406      3.38796     11.87162         0.002719      0.009373      0.012237
     15.73883      6.85747      1.67333        -0.007154     -0.010009     -0.003675
      3.41970     11.88193     17.12587         0.010546      0.007769      0.001057
      3.35048      7.01192     17.16338         0.015240     -0.006172     -0.001391
     15.45890     11.83968      1.85876        -0.008432      0.007543     -0.003355
      3.39864     11.90808      1.81831         0.008957      0.013136     -0.005667
     15.56003      6.99666     17.14599        -0.017681     -0.006004     -0.002793
     15.49962     11.89021     17.13527        -0.007634      0.009666      0.001591
      3.27595      6.94741      1.74432         0.013390     -0.007735      0.002361
      6.94506     17.26950      3.15198        -0.005677     -0.002184      0.005143
     11.83141      1.84978     15.49601         0.007659     -0.004443     -0.004225
      6.91427      1.72212     15.65914        -0.000175      0.002599     -0.017117
     11.83479     17.14366      3.28857         0.012666      0.005175     -0.000055
     11.81183     17.12429     15.64901         0.004628      0.002121     -0.003250
      6.95054      1.74095      3.35077        -0.001378      0.002957      0.016532
     11.89165      1.81011      3.41390         0.008743     -0.006274      0.005645
      6.92188     17.26176     15.83003        -0.012516      0.005944      0.009146
      0.01782     18.89995      9.60202         0.000221     -0.003305     -0.014330
      9.57302     18.92652      0.04250        -0.008682     -0.013699      0.000460
      0.01208      9.59407      0.04356        -0.000206     -0.009786     -0.000354
      9.43048     14.47737      0.06456         0.004339     -0.003891      0.000570
 -----------------------------------------------------------------------------------
    total drift:                                0.003324      0.001284     -0.002510


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1593.67933973 eV

  energy  without entropy=    -1593.67933973  energy(sigma->0) =    -1593.67933973
 


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


    POTLOK:  cpu time    2.2260: real time    2.2263


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


 stress matrix after NEB project (eV)
     -4.67381      0.02055      0.33355
      0.02055     -0.36324      0.04144
      0.33355      0.04144     -5.21560
  FORCES: max atom, RMS     0.030052    0.015562
  FORCE total and by dimension    0.226049    0.023429
  Stress total and by dimension    7.028920    5.215599
 writing wavefunctions
     LOOP+:  cpu time  350.4076: real time  350.5167
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.024   5.963   0.000   5.987
  2        0.025   5.963   0.000   5.988
  3        0.025   5.963   0.000   5.988
  4        0.142   0.146   0.052   0.339
  5        0.142   0.147   0.052   0.342
  6        0.143   0.149   0.053   0.345
  7        0.141   0.145   0.051   0.338
  8        0.142   0.147   0.052   0.342
  9        0.137   0.137   0.047   0.321
 10        0.144   0.150   0.053   0.347
 11        0.142   0.147   0.052   0.341
 12        0.143   0.149   0.053   0.345
 13        0.144   0.153   0.055   0.351
 14        0.142   0.150   0.054   0.347
 15        0.391   6.455   4.423  11.269
 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   0.686
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.686
 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   0.686
 27        0.638   0.048   0.000   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 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        0.870   1.771   0.000   2.641
 41        0.869   1.770   0.000   2.639
 42        0.869   1.771   0.000   2.640
 43        0.870   1.771   0.000   2.641
 44        0.870   1.770   0.000   2.640
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.867   1.765   0.000   2.632
 49        0.870   1.771   0.000   2.641
 50        0.870   1.773   0.000   2.643
 51        0.867   1.766   0.000   2.633
 52        0.870   1.771   0.000   2.641
 53        0.867   1.766   0.000   2.633
 54        0.867   1.766   0.000   2.634
 55        0.870   1.772   0.000   2.642
 56        0.869   1.771   0.000   2.640
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.640
 59        0.869   1.770   0.000   2.639
 60        0.870   1.769   0.000   2.639
 61        0.869   1.772   0.000   2.641
 62        0.869   1.770   0.000   2.639
 63        0.869   1.770   0.000   2.639
 64        0.874   1.761   0.000   2.635
 65        0.874   1.776   0.000   2.650
 66        0.875   1.773   0.000   2.648
 67        0.872   1.766   0.000   2.638
 68        0.872   1.768   0.000   2.640
 69        0.875   1.770   0.000   2.645
 70        0.874   1.774   0.000   2.647
 71        0.873   1.764   0.000   2.637
 72        0.873   1.762   0.000   2.636
 73        0.874   1.776   0.000   2.650
 74        0.875   1.772   0.000   2.647
 75        0.872   1.767   0.000   2.639
 76        0.874   1.774   0.000   2.648
 77        0.873   1.767   0.000   2.639
 78        0.872   1.770   0.000   2.642
 79        0.875   1.769   0.000   2.645
 80        0.875   1.766   0.000   2.641
 81        0.874   1.775   0.000   2.649
 82        0.874   1.772   0.000   2.647
 83        0.874   1.771   0.000   2.644
 84        0.874   1.773   0.000   2.647
 85        0.875   1.769   0.000   2.644
 86        0.874   1.773   0.000   2.647
 87        0.875   1.769   0.000   2.643
 88        0.860   1.783   0.000   2.642
 89        0.863   1.785   0.000   2.648
 90        0.862   1.787   0.000   2.649
 91        0.860   1.780   0.000   2.640
 92        0.860   1.778   0.000   2.638
 93        0.862   1.787   0.000   2.649
 94        0.862   1.785   0.000   2.648
 95        0.860   1.781   0.000   2.641
 96        0.859   1.781   0.000   2.641
 97        0.862   1.785   0.000   2.647
 98        0.862   1.787   0.000   2.649
 99        0.860   1.780   0.000   2.640
100        0.862   1.786   0.000   2.648
101        0.860   1.781   0.000   2.641
102        0.861   1.780   0.000   2.640
103        0.862   1.789   0.000   2.651
104        0.861   1.787   0.000   2.649
105        0.862   1.785   0.000   2.647
106        0.862   1.785   0.000   2.647
107        0.862   1.785   0.000   2.647
108        0.862   1.785   0.000   2.647
109        0.862   1.786   0.000   2.648
110        0.862   1.785   0.000   2.647
111        0.861   1.786   0.000   2.647
112        1.266   2.574   0.000   3.840
113        1.264   2.583   0.000   3.846
114        1.266   2.579   0.000   3.845
115        1.263   2.583   0.000   3.845
116        1.263   2.581   0.000   3.844
117        1.265   2.575   0.000   3.840
118        1.263   2.584   0.000   3.847
119        1.267   2.575   0.000   3.842
120        1.255   2.574   0.000   3.829
121        1.263   2.585   0.000   3.848
122        1.266   2.578   0.000   3.844
123        1.251   2.579   0.000   3.830
124        1.263   2.585   0.000   3.848
125        1.253   2.575   0.000   3.828
126        1.252   2.578   0.000   3.829
127        1.267   2.576   0.000   3.844
128        1.266   2.574   0.000   3.841
129        1.263   2.583   0.000   3.846
130        1.266   2.578   0.000   3.844
131        1.263   2.584   0.000   3.847
132        1.263   2.582   0.000   3.845
133        1.265   2.574   0.000   3.839
134        1.262   2.583   0.000   3.846
135        1.268   2.576   0.000   3.844
136        1.262   2.579   0.000   3.840
137        1.266   2.580   0.000   3.847
138        1.264   2.584   0.000   3.848
139        1.265   2.568   0.000   3.834
140        1.267   2.579   0.000   3.846
141        1.262   2.578   0.000   3.839
142        1.264   2.568   0.000   3.832
143        1.264   2.584   0.000   3.848
144        1.265   2.575   0.000   3.840
145        1.264   2.583   0.000   3.847
146        1.267   2.578   0.000   3.845
147        1.263   2.585   0.000   3.847
148        1.264   2.584   0.000   3.848
149        1.266   2.576   0.000   3.843
150        1.263   2.586   0.000   3.848
151        1.266   2.579   0.000   3.845
152        1.267   2.574   0.000   3.841
153        1.263   2.585   0.000   3.847
154        1.266   2.577   0.000   3.843
155        1.264   2.582   0.000   3.846
156        1.263   2.583   0.000   3.846
157        1.266   2.579   0.000   3.846
158        1.264   2.583   0.000   3.846
159        1.265   2.573   0.000   3.838
160        1.280   2.561   0.000   3.840
161        1.279   2.567   0.000   3.846
162        1.279   2.566   0.000   3.845
163        1.278   2.565   0.000   3.843
164        1.278   2.566   0.000   3.844
165        1.279   2.561   0.000   3.840
166        1.279   2.566   0.000   3.845
167        1.280   2.563   0.000   3.843
168        1.280   2.559   0.000   3.839
169        1.279   2.568   0.000   3.846
170        1.279   2.565   0.000   3.844
171        1.279   2.564   0.000   3.843
172        1.279   2.568   0.000   3.847
173        1.279   2.560   0.000   3.839
174        1.279   2.564   0.000   3.843
175        1.280   2.564   0.000   3.844
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.279   2.565   0.000   3.844
179        1.278   2.566   0.000   3.844
180        1.279   2.567   0.000   3.846
181        1.279   2.561   0.000   3.840
182        1.279   2.565   0.000   3.844
183        1.280   2.564   0.000   3.844
184        1.278   2.563   0.000   3.841
185        1.279   2.567   0.000   3.846
186        1.279   2.568   0.000   3.847
187        1.280   2.558   0.000   3.838
188        1.280   2.566   0.000   3.846
189        1.278   2.563   0.000   3.841
190        1.279   2.559   0.000   3.837
191        1.279   2.568   0.000   3.846
192        1.279   2.561   0.000   3.840
193        1.279   2.567   0.000   3.846
194        1.280   2.565   0.000   3.845
195        1.279   2.566   0.000   3.845
196        1.279   2.568   0.000   3.847
197        1.280   2.561   0.000   3.842
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.845
200        1.279   2.566   0.000   3.845
201        1.279   2.566   0.000   3.845
202        1.280   2.561   0.000   3.841
203        1.279   2.568   0.000   3.847
204        1.279   2.567   0.000   3.845
205        1.280   2.565   0.000   3.845
206        1.279   2.567   0.000   3.846
207        1.279   2.562   0.000   3.840
208        1.591   3.624   0.000   5.214
209        1.592   3.621   0.000   5.213
210        1.591   3.626   0.000   5.216
211        1.626   3.293   0.000   4.919
------------------------------------------------
tot      208.274 415.946   4.998 629.219
 


 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       -0.000   0.000   0.001   0.001
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18       -0.000   0.000   0.000  -0.000
 19        0.000  -0.000   0.000   0.000
 20        0.000  -0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23       -0.000   0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000  -0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000  -0.000   0.000   0.000
 38        0.000  -0.000   0.000   0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.000
 47       -0.000   0.000   0.000  -0.000
 48        0.000  -0.000   0.000  -0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53       -0.000  -0.000   0.000  -0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000   0.000   0.000   0.000
 68        0.000  -0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77       -0.000  -0.000   0.000  -0.000
 78       -0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -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        0.000   0.000   0.000   0.000
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.000  -0.000   0.000  -0.000
125        0.000   0.000   0.000   0.000
126       -0.000  -0.000   0.000  -0.000
127       -0.000  -0.000   0.000  -0.000
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131        0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138        0.000   0.000   0.000   0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146       -0.000  -0.000   0.000  -0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149       -0.000   0.000   0.000   0.000
150       -0.000  -0.000   0.000  -0.000
151        0.000  -0.000   0.000  -0.000
152        0.000   0.000   0.000   0.000
153       -0.000  -0.000   0.000  -0.000
154       -0.000  -0.000   0.000  -0.000
155        0.000   0.001   0.000   0.001
156       -0.000  -0.000   0.000  -0.000
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000  -0.001   0.000  -0.001
160       -0.000  -0.000   0.000  -0.000
161        0.000   0.000   0.000   0.000
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164        0.000   0.000   0.000   0.000
165        0.000   0.000   0.000   0.000
166       -0.000  -0.000   0.000  -0.000
167        0.000   0.000   0.000   0.000
168        0.000  -0.000   0.000  -0.000
169        0.000   0.000   0.000   0.000
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.000  -0.000   0.000  -0.000
174       -0.000  -0.000   0.000  -0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.000  -0.000   0.000  -0.000
177        0.000   0.000   0.000   0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181        0.000   0.000   0.000   0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184        0.000   0.000   0.000   0.000
185        0.000   0.000   0.000   0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188        0.000   0.000   0.000   0.000
189        0.000   0.000   0.000   0.000
190       -0.000   0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   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  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203        0.000   0.001   0.000   0.001
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.000   0.000   0.000
206        0.000   0.000   0.000   0.000
207       -0.000  -0.001   0.000  -0.001
208       -0.000  -0.000   0.000  -0.000
209        0.000   0.000   0.000   0.000
210       -0.000  -0.000   0.000  -0.000
211       -0.000  -0.000   0.000  -0.000
------------------------------------------------
tot       -0.000  -0.000   0.001   0.000
 

 total amount of memory used by VASP on root node   187728. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41114. 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):      594.982
                            User time (sec):      588.983
                          System time (sec):        5.999
                         Elapsed time (sec):      596.443
  
                   Maximum memory used (kb):      449812.
                   Average memory used (kb):           0.
  
                          Minor page faults:       172307
                          Major page faults:            8
                 Voluntary context switches:         6359
