 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.25  15:07:18
 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 Fe 06Sep2000                  
 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 Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  3       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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 Fe  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 Fe  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.992  0.991  0.302-
   2  0.368  0.976  0.993- 210 2.67
   3  0.992  0.301  0.990-
   4  0.864  0.001  0.504- 116 2.11 119 2.12 113 2.16 118 2.16 209 2.57   9 3.62  10 3.63
   5  0.135  0.001  0.504- 117 2.11 114 2.12 120 2.15 115 2.16 209 2.56  10 3.62   9 3.63
   6  0.502  0.137  0.002- 125 2.12 122 2.12 128 2.14 123 2.15 210 2.56  13 3.60  14 3.61
   7  0.000  0.503  0.867- 135 2.12 132 2.12 129 2.16 134 2.17 211 2.57  11 3.62  12 3.63
   8  0.001  0.502  0.138- 130 2.12 133 2.12 136 2.15 131 2.16 211 2.56  11 3.62  12 3.63
   9  0.999  0.866  0.504- 142 2.12 137 2.12 140 2.16 143 2.18 209 2.56   4 3.62   5 3.63
  10  0.000  0.136  0.504- 144 2.11 139 2.12 141 2.15 138 2.16 209 2.56   5 3.62   4 3.63
  11  0.865  0.503  0.002- 151 2.11 148 2.12 150 2.15 145 2.16 211 2.56   8 3.62   7 3.62
  12  0.136  0.503  0.002- 146 2.12 149 2.12 147 2.15 152 2.16 211 2.56   7 3.63   8 3.63
  13  0.502  0.001  0.135- 156 2.12 159 2.12 158 2.15 153 2.15 210 2.53   6 3.60
  14  0.502  0.001  0.868- 157 2.11 154 2.12 160 2.16 155 2.16 210 2.53   6 3.61
  15  0.503  0.844  0.001- 212 1.80 124 2.11 127 2.12 121 2.18 126 2.19
  16  0.893  0.734  0.270-  41 1.09
  17  0.106  0.267  0.736-  42 1.09
  18  0.101  0.262  0.264-  43 1.09
  19  0.892  0.733  0.734-  44 1.09
  20  0.108  0.732  0.733-  45 1.09
  21  0.899  0.264  0.266-  46 1.09
  22  0.893  0.270  0.734-  47 1.09
  23  0.104  0.737  0.267-  48 1.09
  24  0.268  0.895  0.734-  49 1.09
  25  0.735  0.105  0.267-  50 1.09
  26  0.262  0.101  0.264-  51 1.09
  27  0.731  0.894  0.735-  52 1.09
  28  0.731  0.109  0.734-  53 1.09
  29  0.265  0.899  0.265-  54 1.09
  30  0.732  0.896  0.267-  55 1.09
  31  0.266  0.105  0.737-  56 1.09
  32  0.732  0.269  0.896-  57 1.09
  33  0.266  0.735  0.106-  58 1.09
  34  0.263  0.262  0.103-  59 1.09
  35  0.732  0.733  0.896-  60 1.09
  36  0.733  0.733  0.107-  61 1.09
  37  0.265  0.265  0.900-  62 1.09
  38  0.268  0.733  0.896-  63 1.09
  39  0.735  0.266  0.106-  64 1.09
  40  0.560  0.732  0.001- 212 0.98
  41  0.846  0.758  0.246-  16 1.09 109 1.40  89 1.40
  42  0.152  0.243  0.760-  17 1.09  90 1.40 110 1.40
  43  0.147  0.238  0.240-  18 1.09  91 1.40 107 1.40
  44  0.845  0.756  0.758-  19 1.09  92 1.40 108 1.40
  45  0.155  0.756  0.757-  20 1.09 111 1.40  93 1.40
  46  0.852  0.241  0.242-  21 1.09  94 1.40 112 1.40
  47  0.846  0.246  0.757-  22 1.09  95 1.40 105 1.40
  48  0.151  0.760  0.243-  23 1.09 106 1.40  96 1.40
  49  0.245  0.848  0.758-  24 1.09  97 1.40  93 1.40
  50  0.759  0.151  0.243-  25 1.09  98 1.40  94 1.40
  51  0.238  0.148  0.240-  26 1.09  99 1.40  91 1.40
  52  0.755  0.847  0.758-  27 1.09  92 1.40 100 1.40
  53  0.755  0.156  0.757-  28 1.09 101 1.40  95 1.40
  54  0.242  0.852  0.242-  29 1.09 102 1.40  96 1.40
  55  0.756  0.849  0.244-  30 1.09  89 1.40 103 1.40
  56  0.243  0.152  0.760-  31 1.09 104 1.40  90 1.40
  57  0.756  0.246  0.848-  32 1.09 101 1.40 105 1.40
  58  0.242  0.759  0.153-  33 1.09 106 1.40 102 1.40
  59  0.238  0.238  0.149-  34 1.09  99 1.40 107 1.40
  60  0.755  0.756  0.849-  35 1.09 108 1.40 100 1.40
  61  0.756  0.757  0.154-  36 1.09 109 1.40 103 1.40
  62  0.242  0.242  0.852-  37 1.09 104 1.40 110 1.40
  63  0.245  0.757  0.848-  38 1.09 111 1.40  97 1.40
  64  0.760  0.242  0.153-  39 1.09  98 1.40 112 1.40
  65  0.848  0.850  0.338- 161 1.36 188 1.36  89 1.46
  66  0.152  0.152  0.666- 187 1.35 162 1.35  90 1.46
  67  0.146  0.147  0.334- 163 1.35 186 1.35  91 1.46
  68  0.847  0.849  0.665- 164 1.35 185 1.35  92 1.46
  69  0.153  0.848  0.664- 165 1.35 190 1.35  93 1.46
  70  0.852  0.149  0.336- 189 1.35 166 1.35  94 1.46
  71  0.847  0.154  0.664- 192 1.35 167 1.35  95 1.46
  72  0.149  0.853  0.335- 168 1.35 191 1.36  96 1.46
  73  0.337  0.849  0.851- 169 1.35 208 1.36  97 1.46
  74  0.664  0.152  0.153- 170 1.35 207 1.35  98 1.46
  75  0.332  0.147  0.149- 206 1.35 171 1.35  99 1.46
  76  0.662  0.848  0.852- 172 1.35 205 1.36 100 1.46
  77  0.662  0.155  0.849- 173 1.35 202 1.35 101 1.46
  78  0.335  0.852  0.149- 174 1.35 201 1.36 102 1.46
  79  0.663  0.849  0.151- 175 1.35 204 1.36 103 1.46
  80  0.334  0.149  0.854- 203 1.35 176 1.36 104 1.46
  81  0.848  0.339  0.850- 198 1.36 177 1.36 105 1.46
  82  0.151  0.665  0.153- 197 1.35 178 1.35 106 1.46
  83  0.147  0.333  0.149- 179 1.35 200 1.35 107 1.46
  84  0.848  0.664  0.850- 180 1.35 199 1.35 108 1.46
  85  0.848  0.663  0.154- 196 1.35 181 1.35 109 1.46
  86  0.150  0.335  0.853- 195 1.35 182 1.36 110 1.46
  87  0.153  0.663  0.849- 183 1.35 194 1.35 111 1.46
  88  0.852  0.334  0.151- 193 1.35 184 1.35 112 1.46
  89  0.816  0.818  0.275-  41 1.40  55 1.40  65 1.46
  90  0.183  0.183  0.729-  56 1.40  42 1.40  66 1.46
  91  0.177  0.178  0.270-  51 1.40  43 1.40  67 1.46
  92  0.815  0.817  0.728-  44 1.40  52 1.40  68 1.46
  93  0.185  0.817  0.727-  45 1.40  49 1.40  69 1.46
  94  0.821  0.181  0.273-  50 1.40  46 1.40  70 1.46
  95  0.816  0.186  0.727-  53 1.40  47 1.40  71 1.46
  96  0.181  0.822  0.272-  48 1.40  54 1.40  72 1.46
  97  0.275  0.817  0.818-  63 1.40  49 1.40  73 1.46
  98  0.729  0.182  0.183-  50 1.40  64 1.40  74 1.46
  99  0.268  0.178  0.180-  51 1.40  59 1.40  75 1.46
 100  0.725  0.817  0.819-  60 1.40  52 1.40  76 1.46
 101  0.725  0.186  0.818-  53 1.40  57 1.40  77 1.46
 102  0.272  0.821  0.182-  58 1.40  54 1.40  78 1.46
 103  0.726  0.818  0.184-  61 1.40  55 1.40  79 1.46
 104  0.272  0.182  0.822-  56 1.40  62 1.40  80 1.46
 105  0.816  0.276  0.818-  47 1.40  57 1.40  81 1.46
 106  0.182  0.729  0.183-  48 1.40  58 1.40  82 1.46
 107  0.178  0.269  0.179-  59 1.40  43 1.40  83 1.46
 108  0.815  0.726  0.818-  60 1.40  44 1.40  84 1.46
 109  0.816  0.727  0.185-  61 1.40  41 1.40  85 1.46
 110  0.182  0.273  0.821-  42 1.40  62 1.40  86 1.46
 111  0.185  0.726  0.818-  63 1.40  45 1.40  87 1.46
 112  0.821  0.271  0.182-  46 1.40  64 1.40  88 1.46
 113  0.866  0.919  0.425- 161 1.33 140 1.35   4 2.16
 114  0.134  0.084  0.578- 162 1.32 139 1.35   5 2.12
 115  0.130  0.080  0.423- 163 1.33 138 1.35   5 2.16
 116  0.866  0.918  0.580- 164 1.32 137 1.35   4 2.11
 117  0.133  0.918  0.578- 165 1.32 142 1.35   5 2.11
 118  0.870  0.080  0.423- 166 1.33 141 1.35   4 2.16
 119  0.866  0.085  0.578- 167 1.32 144 1.35   4 2.12
 120  0.131  0.920  0.424- 168 1.33 143 1.35   5 2.15
 121  0.422  0.868  0.923- 169 1.33 160 1.36  15 2.18
 122  0.576  0.135  0.086- 170 1.32 159 1.35   6 2.12
 123  0.421  0.131  0.082- 171 1.32 158 1.35   6 2.15
 124  0.577  0.867  0.921- 172 1.32 157 1.35  15 2.11
 125  0.576  0.136  0.918- 173 1.32 154 1.35   6 2.12
 126  0.420  0.870  0.078- 174 1.33 153 1.36  15 2.19
 127  0.576  0.867  0.083- 175 1.32 156 1.35  15 2.12
 128  0.421  0.131  0.923- 176 1.32 155 1.35   6 2.14
 129  0.918  0.424  0.870- 177 1.33 150 1.35   7 2.16
 130  0.084  0.577  0.136- 178 1.32 149 1.35   8 2.12
 131  0.081  0.421  0.132- 179 1.33 152 1.35   8 2.16
 132  0.918  0.579  0.870- 180 1.32 151 1.35   7 2.12
 133  0.917  0.577  0.136- 181 1.32 148 1.35   8 2.12
 134  0.080  0.421  0.873- 182 1.33 147 1.35   7 2.17
 135  0.085  0.577  0.868- 183 1.32 146 1.35   7 2.12
 136  0.920  0.423  0.134- 184 1.33 145 1.35   8 2.15
 137  0.916  0.868  0.580- 185 1.32 116 1.35   9 2.12
 138  0.080  0.131  0.423- 186 1.33 115 1.35  10 2.16
 139  0.084  0.135  0.578- 187 1.32 114 1.35  10 2.12
 140  0.917  0.869  0.425- 188 1.33 113 1.35   9 2.16
 141  0.919  0.132  0.424- 189 1.33 118 1.35  10 2.15
 142  0.084  0.867  0.578- 190 1.32 117 1.35   9 2.12
 143  0.079  0.872  0.421- 191 1.33 120 1.35   9 2.18
 144  0.917  0.135  0.579- 192 1.32 119 1.35  10 2.11
 145  0.871  0.421  0.082- 193 1.33 136 1.35  11 2.16
 146  0.134  0.578  0.919- 194 1.32 135 1.35  12 2.12
 147  0.133  0.423  0.921- 195 1.33 134 1.35  12 2.15
 148  0.866  0.576  0.087- 196 1.32 133 1.35  11 2.12
 149  0.134  0.577  0.086- 197 1.32 130 1.35  12 2.12
 150  0.868  0.424  0.920- 198 1.33 129 1.35  11 2.15
 151  0.868  0.579  0.920- 199 1.32 132 1.35  11 2.11
 152  0.131  0.421  0.082- 200 1.33 131 1.35  12 2.16
 153  0.422  0.920  0.129- 201 1.32 126 1.36  13 2.15
 154  0.574  0.087  0.867- 202 1.32 125 1.35  14 2.12
 155  0.417  0.077  0.878- 203 1.33 128 1.35  14 2.16
 156  0.577  0.918  0.132- 204 1.32 127 1.35  13 2.12
 157  0.577  0.919  0.872- 205 1.32 124 1.35  14 2.11
 158  0.419  0.079  0.131- 206 1.33 123 1.35  13 2.15
 159  0.576  0.085  0.136- 207 1.32 122 1.35  13 2.12
 160  0.424  0.918  0.871- 208 1.32 121 1.36  14 2.16
 161  0.822  0.908  0.371- 113 1.33  65 1.36
 162  0.178  0.094  0.632- 114 1.32  66 1.35
 163  0.172  0.089  0.367- 115 1.33  67 1.35
 164  0.822  0.908  0.633- 116 1.32  68 1.35
 165  0.177  0.907  0.632- 117 1.32  69 1.35
 166  0.828  0.090  0.368- 118 1.33  70 1.35
 167  0.821  0.096  0.631- 119 1.32  71 1.35
 168  0.176  0.910  0.370- 120 1.33  72 1.35
 169  0.368  0.825  0.911- 121 1.33  73 1.35
 170  0.631  0.178  0.096- 122 1.32  74 1.35
 171  0.366  0.174  0.092- 123 1.32  75 1.35
 172  0.629  0.823  0.910- 124 1.32  76 1.35
 173  0.630  0.179  0.908- 125 1.32  77 1.35
 174  0.365  0.827  0.089- 126 1.33  78 1.35
 175  0.630  0.823  0.094- 127 1.32  79 1.35
 176  0.370  0.177  0.910- 128 1.32  80 1.36
 177  0.907  0.371  0.825- 129 1.33  81 1.36
 178  0.094  0.632  0.179- 130 1.32  82 1.35
 179  0.089  0.366  0.174- 131 1.33  83 1.35
 180  0.906  0.631  0.825- 132 1.32  84 1.35
 181  0.907  0.632  0.179- 133 1.32  85 1.35
 182  0.090  0.366  0.830- 134 1.33  86 1.36
 183  0.096  0.630  0.824- 135 1.32  87 1.35
 184  0.909  0.369  0.178- 136 1.33  88 1.35
 185  0.905  0.824  0.633- 137 1.32  68 1.35
 186  0.089  0.173  0.367- 138 1.33  67 1.35
 187  0.094  0.178  0.633- 139 1.32  66 1.35
 188  0.907  0.826  0.370- 140 1.33  65 1.36
 189  0.909  0.175  0.370- 141 1.33  70 1.35
 190  0.095  0.823  0.631- 142 1.32  69 1.35
 191  0.089  0.829  0.366- 143 1.33  72 1.36
 192  0.906  0.178  0.632- 144 1.32  71 1.35
 193  0.829  0.366  0.091- 145 1.33  88 1.35
 194  0.178  0.631  0.908- 146 1.32  87 1.35
 195  0.177  0.370  0.910- 147 1.33  86 1.35
 196  0.822  0.630  0.097- 148 1.32  85 1.35
 197  0.177  0.632  0.095- 149 1.32  82 1.35
 198  0.824  0.371  0.909- 150 1.33  81 1.36
 199  0.823  0.631  0.909- 151 1.32  84 1.35
 200  0.173  0.366  0.091- 152 1.33  83 1.35
 201  0.370  0.909  0.174- 153 1.32  78 1.36
 202  0.628  0.097  0.823- 154 1.32  77 1.35
 203  0.362  0.087  0.834- 155 1.33  80 1.35
 204  0.630  0.908  0.176- 156 1.32  79 1.36
 205  0.630  0.908  0.828- 157 1.32  76 1.36
 206  0.364  0.088  0.173- 158 1.33  75 1.35
 207  0.631  0.094  0.179- 159 1.32  74 1.35
 208  0.372  0.907  0.826- 160 1.32  73 1.36
 209  1.000  0.001  0.503-   9 2.56  10 2.56   5 2.56   4 2.57
 210  0.506  0.002  0.002-  13 2.53  14 2.53   6 2.56   2 2.67
 211  0.001  0.502  0.002-   8 2.56  11 2.56  12 2.56   7 2.57
 212  0.511  0.750  0.002-  40 0.98  15 1.80
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    212
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18929
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =               3  11   1  25  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.66, 12.64, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.32, 25.28, 25.32 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Fe  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.  35.16 35.21 35.16*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=  -0.817E-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 55.85  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00  8.00  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 =     871.0000    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.               =      31.94       215.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.826381  1.561634  9.291502  0.682906
  Thomas-Fermi vector in A             =   1.938403
 
 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          114
 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 :     6771.75
      direct lattice vectors                 reciprocal lattice vectors
    18.910700000  0.000000000  0.000000000     0.052880115  0.000015874  0.000019940
    -0.005684463 18.935799147  0.000000000     0.000000000  0.052810024  0.000015306
    -0.007129203 -0.005481065 18.910797862     0.000000000  0.000000000  0.052879842

  length of vectors
    18.910700000 18.935800000 18.910800000     0.052880122  0.052810026  0.052879842


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6771.75
      direct lattice vectors                 reciprocal lattice vectors
    18.910700000  0.000000000  0.000000000     0.052880115  0.000015874  0.000019940
    -0.005684463 18.935799147  0.000000000     0.000000000  0.052810024  0.000015306
    -0.007129203 -0.005481065 18.910797862     0.000000000  0.000000000  0.052879842

  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) 
   0.99237659  0.99119472  0.30180324
   0.36800769  0.97567104  0.99264664
   0.99246205  0.30101759  0.99041829
   0.86379568  0.00078819  0.50447263
   0.13508521  0.00075525  0.50378467
   0.50163958  0.13699992  0.00236267
   0.00042301  0.50330804  0.86662182
   0.00056883  0.50242106  0.13760551
   0.99926831  0.86559707  0.50395018
   0.00007014  0.13600655  0.50403426
   0.86512631  0.50285240  0.00218764
   0.13627907  0.50276258  0.00206602
   0.50186091  0.00099876  0.13541629
   0.50217844  0.00131538  0.86802207
   0.50251489  0.84431382  0.00125219
   0.89318352  0.73405977  0.26971099
   0.10557384  0.26694540  0.73608475
   0.10069118  0.26236467  0.26359226
   0.89227478  0.73312371  0.73405311
   0.10811974  0.73236458  0.73317160
   0.89872008  0.26407529  0.26577461
   0.89314211  0.26961370  0.73358777
   0.10449693  0.73678550  0.26676611
   0.26789764  0.89496853  0.73422286
   0.73533141  0.10480441  0.26733298
   0.26179328  0.10092237  0.26377681
   0.73129218  0.89449198  0.73533175
   0.73140757  0.10900256  0.73353859
   0.26486484  0.89914251  0.26489046
   0.73222551  0.89578340  0.26718968
   0.26617947  0.10533421  0.73660245
   0.73214721  0.26949685  0.89550373
   0.26629290  0.73499206  0.10618801
   0.26259173  0.26228748  0.10273707
   0.73204082  0.73265260  0.89626308
   0.73336371  0.73318991  0.10706370
   0.26508746  0.26504191  0.89952313
   0.26837418  0.73341233  0.89554022
   0.73543695  0.26582568  0.10611557
   0.56017674  0.73248126  0.00146371
   0.84647937  0.75764090  0.24556764
   0.15216840  0.24308329  0.76012763
   0.14722157  0.23830435  0.23961496
   0.84512740  0.75632313  0.75766132
   0.15500345  0.75605621  0.75688293
   0.85154784  0.24072436  0.24229755
   0.84615526  0.24617608  0.75728693
   0.15132514  0.76039946  0.24292153
   0.24494327  0.84759412  0.75751590
   0.75949563  0.15120004  0.24329857
   0.23792130  0.14751289  0.23981749
   0.75454598  0.84716345  0.75842755
   0.75496275  0.15596013  0.75709392
   0.24153023  0.85183017  0.24175395
   0.75591672  0.84867333  0.24406744
   0.24257302  0.15215242  0.76036242
   0.75551762  0.24609523  0.84835025
   0.24235455  0.75936041  0.15256998
   0.23837239  0.23837113  0.14919889
   0.75497365  0.75609236  0.84893721
   0.75637827  0.75706681  0.15416801
   0.24183929  0.24195602  0.85211688
   0.24505910  0.75669896  0.84830054
   0.75957276  0.24183434  0.15259959
   0.84767427  0.85034399  0.33806770
   0.15193836  0.15232882  0.66553723
   0.14646240  0.14714931  0.33383467
   0.84671461  0.84875347  0.66504492
   0.15290365  0.84823930  0.66391911
   0.85215155  0.14907220  0.33593400
   0.84706173  0.15424378  0.66395665
   0.14905635  0.85314845  0.33528464
   0.33749741  0.84909400  0.85081603
   0.66440343  0.15172474  0.15309507
   0.33222015  0.14698640  0.14868595
   0.66231996  0.84831742  0.85169437
   0.66158323  0.15465540  0.84901547
   0.33493232  0.85173576  0.14909524
   0.66298682  0.84891425  0.15138494
   0.33403406  0.14901049  0.85435951
   0.84835175  0.33859620  0.85013547
   0.15142493  0.66498852  0.15306493
   0.14718436  0.33258718  0.14850986
   0.84752458  0.66358592  0.85015398
   0.84803536  0.66348487  0.15440544
   0.14997379  0.33544380  0.85318716
   0.15343556  0.66310192  0.84925555
   0.85243723  0.33437225  0.15065837
   0.81616930  0.81848867  0.27494081
   0.18271513  0.18299826  0.72949011
   0.17737339  0.17782557  0.26989818
   0.81477903  0.81685166  0.72776200
   0.18488553  0.81675898  0.72686145
   0.82078196  0.18065226  0.27274259
   0.81551712  0.18602194  0.72688525
   0.18108696  0.82155721  0.27227302
   0.27497496  0.81735100  0.81813999
   0.72877267  0.18193237  0.18333811
   0.26842481  0.17788233  0.17953235
   0.72467393  0.81665416  0.81903578
   0.72484662  0.18606723  0.81766777
   0.27200319  0.82064803  0.18175965
   0.72599522  0.81780263  0.18361256
   0.27200421  0.18158798  0.82166179
   0.81615442  0.27605140  0.81807389
   0.18208375  0.72915087  0.18323711
   0.17778638  0.26859667  0.17928011
   0.81522104  0.72600765  0.81826902
   0.81648602  0.72689274  0.18518362
   0.18177830  0.27256900  0.82134980
   0.18503312  0.72604864  0.81758317
   0.82087285  0.27122533  0.18213827
   0.86605756  0.91908820  0.42502913
   0.13423527  0.08443529  0.57831457
   0.12988571  0.08049599  0.42251522
   0.86631448  0.91843217  0.57966301
   0.13328803  0.91770883  0.57836798
   0.87037969  0.08020135  0.42267281
   0.86550809  0.08509900  0.57790899
   0.13141875  0.92015508  0.42360085
   0.42178999  0.86840048  0.92263162
   0.57632886  0.13538066  0.08593873
   0.42050767  0.13067139  0.08158196
   0.57668398  0.86718599  0.92131015
   0.57561861  0.13608265  0.91838695
   0.41975290  0.87014002  0.07783067
   0.57615678  0.86665235  0.08297693
   0.42062907  0.13136976  0.92344279
   0.91825852  0.42440278  0.86950641
   0.08391938  0.57731272  0.13642100
   0.08052989  0.42128162  0.13212081
   0.91779094  0.57868941  0.86960477
   0.91732115  0.57749438  0.13639774
   0.08016079  0.42125413  0.87274372
   0.08466931  0.57679461  0.86787084
   0.91964799  0.42259501  0.13394781
   0.91649356  0.86787445  0.57951072
   0.07977114  0.13107113  0.42263791
   0.08372244  0.13470468  0.57849119
   0.91702570  0.86926762  0.42454634
   0.91935907  0.13189223  0.42414287
   0.08365343  0.86656003  0.57775616
   0.07924718  0.87163632  0.42148830
   0.91680160  0.13457586  0.57862181
   0.87117743  0.42091531  0.08168296
   0.13435072  0.57773254  0.91905588
   0.13261653  0.42313599  0.92101984
   0.86628331  0.57639894  0.08658492
   0.13424269  0.57719881  0.08587369
   0.86788068  0.42437462  0.91998604
   0.86750350  0.57855246  0.92010502
   0.13115855  0.42143398  0.08196375
   0.42219281  0.91988034  0.12940914
   0.57442735  0.08663072  0.86696712
   0.41672773  0.07675252  0.87763775
   0.57657847  0.91795524  0.13247828
   0.57730648  0.91879405  0.87201715
   0.41943609  0.07894127  0.13062537
   0.57638911  0.08468541  0.13608416
   0.42407044  0.91820175  0.87098387
   0.82223031  0.90848791  0.37121596
   0.17752040  0.09443151  0.63236941
   0.17208275  0.08928287  0.36718282
   0.82207374  0.90754544  0.63274644
   0.17717916  0.90729961  0.63183902
   0.82789426  0.08964737  0.36754346
   0.82127290  0.09635072  0.63088983
   0.17554403  0.90980309  0.37012188
   0.36784918  0.82511562  0.91107261
   0.63095404  0.17788602  0.09557503
   0.36631597  0.17371132  0.09172114
   0.62929720  0.82261041  0.90957082
   0.62969868  0.17913518  0.90817956
   0.36533751  0.82731699  0.08910941
   0.62966661  0.82289762  0.09378134
   0.36951270  0.17697948  0.91002771
   0.90729868  0.37096739  0.82538030
   0.09364002  0.63187042  0.17906172
   0.08929506  0.36592777  0.17420735
   0.90637327  0.63148448  0.82523805
   0.90695530  0.63161176  0.17943875
   0.08971320  0.36640328  0.82992268
   0.09555499  0.62979250  0.82361729
   0.90914471  0.36885338  0.17759906
   0.90530343  0.82367777  0.63252223
   0.08887371  0.17325510  0.36739328
   0.09375808  0.17778007  0.63266077
   0.90678742  0.82584843  0.37035825
   0.90920098  0.17546814  0.37025196
   0.09486287  0.82250175  0.63089036
   0.08897584  0.82932478  0.36624949
   0.90632025  0.17842048  0.63206746
   0.82871532  0.36577215  0.09084175
   0.17793923  0.63133535  0.90846405
   0.17675868  0.36989397  0.91001554
   0.82234132  0.62976590  0.09679972
   0.17705054  0.63163281  0.09525828
   0.82372890  0.37096681  0.90912187
   0.82294145  0.63125154  0.90902405
   0.17333362  0.36619308  0.09096972
   0.36959504  0.90923309  0.17426393
   0.62783081  0.09722964  0.82301181
   0.36249734  0.08675899  0.83393996
   0.63032908  0.90783038  0.17584345
   0.63020004  0.90794627  0.82797088
   0.36438655  0.08804165  0.17313336
   0.63113569  0.09389196  0.17868574
   0.37178701  0.90692377  0.82580069
   0.99961878  0.00074501  0.50308718
   0.50617297  0.00201579  0.00193117
   0.00066095  0.50178462  0.00232830
   0.51129385  0.74952953  0.00194968
 
 position of ions in cartesian coordinates  (Angst):
  18.75875000 18.76741000  5.70734000
   6.94666000 18.46967000 18.77174000
  18.75938000  5.69458000 18.72960000
  16.33138000  0.01216000  9.53998000
   2.55096000  0.01154000  9.52697000
   9.48556000  2.59419000  0.04468000
  -0.00104000  9.52579000 16.38851000
   0.00692000  9.51299000  2.60223000
  18.88835000 16.38801000  9.53010000
  -0.00304000  2.57263000  9.53169000
  16.35727000  9.52190000  0.04137000
   2.57426000  9.52020000  0.03907000
   9.48957000  0.01817000  2.56083000
   9.49035000  0.02015000 16.41499000
   9.49810000 15.98775000  0.02368000
  16.88463000 13.89853000  5.10045000
   1.98971000  5.05079000 13.91995000
   1.90077000  4.96664000  4.98474000
  16.86414000 13.87826000 13.88153000
   2.03523000 13.86389000 13.86486000
  16.99203000  4.99902000  5.02601000
  16.88318000  5.10133000 13.87273000
   1.97002000 13.95016000  5.04476000
   5.05581000 16.94292000 13.88474000
  13.90313000  1.98309000  5.05548000
   4.94824000  1.90960000  4.98823000
  13.81892000 16.93389000 13.90571000
  13.82558000  2.06003000 13.87180000
   5.00178000 17.02453000  5.00929000
  13.83990000 16.96091000  5.05277000
   5.02779000  1.99055000 13.92974000
  13.83750000  5.09823000 16.93469000
   5.03085000 13.91708000  2.00810000
   4.96357000  4.96606000  1.94284000
  13.83285000 13.86845000 16.94905000
  13.86349000 13.88295000  2.02466000
   5.00507000  5.01385000 17.01070000
   5.06459000 13.88284000 16.93538000
  13.90536000  5.03304000  2.00673000
  10.58916000 13.87011000  0.02768000
  16.00146000 14.34519000  4.64388000
   2.87081000  4.59881000 14.37462000
   2.78100000  4.51117000  4.53131000
  15.97225000 14.31743000 14.32798000
   2.92153000 14.31238000 14.31326000
  16.10027000  4.55698000  4.58204000
  15.99459000  4.65739000 14.32090000
   2.85561000 14.39744000  4.59384000
   4.62183000 16.04572000 14.32523000
  14.36000000  2.86176000  4.60097000
   4.49671000  2.79196000  4.53514000
  14.25877000 16.03756000 14.34247000
  14.27059000  2.94908000 14.31725000
   4.56094000 16.12876000  4.57176000
  14.28835000 16.06897000  4.61551000
   4.58094000  2.87696000 14.37906000
  14.27992000  4.65536000 16.04298000
   4.57769000 14.37826000  2.88522000
   4.50537000  4.51293000  2.82147000
  14.26673000 14.31256000 16.05408000
  14.29824000 14.33482000  2.91544000
   4.56590000  4.57696000 16.11421000
   4.62389000 14.32405000 16.04204000
  14.36159000  4.57849000  2.88578000
  16.02287000 16.10009000  6.39313000
   2.86765000  2.88082000 12.58584000
   2.76649000  2.78456000  6.31308000
  16.00240000 16.06818000 12.57653000
   2.88196000 16.05845000 12.55524000
  16.11154000  2.82096000  6.35278000
  16.01292000  2.91709000 12.55595000
   2.81152000 16.15321000  6.34050000
   6.37142000 16.07361000 16.08961000
  12.56238000  2.87219000  2.89515000
   6.28062000  2.78249000  2.81177000
  12.51404000 16.05890000 16.10622000
  12.50407000  2.92387000 16.05556000
   6.32790000 16.12748000  2.81951000
  12.53164000 16.07404000  2.86281000
   6.30988000  2.81695000 16.15662000
  16.03494000  6.40693000 16.07674000
   2.85868000 12.59125000  2.89458000
   2.78041000  6.29699000  2.80844000
  16.01745000 12.56087000 16.07709000
  16.03207000 12.56277000  2.91993000
   2.82812000  6.34722000 16.13445000
   2.89175000 12.55171000 16.06010000
  16.11721000  6.33078000  2.84907000
  15.42772000 15.49723000  5.19935000
   3.44903000  3.46122000 13.79524000
   3.35132000  3.36579000  5.10399000
  15.39821000 15.46375000 13.76256000
   3.48649000 15.46200000 13.74553000
  15.51859000  3.41930000  5.15778000
  15.41576000  3.51849000 13.74598000
   3.41787000 15.55535000  5.14890000
   5.18949000 15.47271000 15.47168000
  13.77926000  3.44403000  3.46707000
   5.07381000  3.36736000  3.39510000
  13.69361000 15.45951000 15.48862000
  13.70047000  3.51885000 15.46275000
   5.13781000 15.53863000  3.43722000
  13.72312000 15.48474000  3.47226000
   5.13690000  3.43401000 15.53828000
  15.42665000  5.22277000 15.47043000
   3.43788000 13.80605000  3.46516000
   3.35926000  5.08511000  3.39033000
  15.40644000 13.74305000 15.47412000
  15.43487000 13.76328000  3.50197000
   3.43015000  5.15681000 15.53238000
   3.48915000 13.74383000 15.46115000
  15.52044000  5.13487000  3.44438000
  16.36950000 17.40134000  8.03764000
   2.53388000  1.59568000 10.93639000
   2.45276000  1.52194000  7.99010000
  16.37326000 17.38807000 10.96189000
   2.51123000 17.37438000 10.93740000
  16.45602000  1.51636000  7.99308000
  16.36276000  1.60825000 10.92872000
   2.47697000 17.42155000  8.01063000
   7.96483000 16.43880000 17.44770000
  10.89740000  2.56307000  1.62517000
   7.95077000  2.47392000  1.54278000
  10.89400000 16.41581000 17.42271000
  10.87803000  2.57180000 17.36743000
   7.93232000 16.47637000  1.47184000
  10.89001000 16.41030000  1.56916000
   7.94706000  2.48253000 17.46304000
  17.35630000  8.03164000 16.44306000
   1.58272000 10.93113000  2.57983000
   1.51954000  7.97658000  2.49851000
  17.34658000 10.95318000 16.44492000
  17.34293000 10.93457000  2.57939000
   1.50728000  7.97200000 16.50428000
   1.59169000 10.91731000 16.41213000
  17.38783000  8.00144000  2.53306000
  17.32247000 16.43072000 10.95901000
   1.50477000  2.47962000  7.99242000
   1.57836000  2.54757000 10.93973000
  17.33363000 16.45795000  8.02851000
  17.38195000  2.49516000  8.02088000
   1.57290000 16.40584000 10.92583000
   1.49066000 16.50282000  7.97068000
  17.33247000  2.54513000 10.94220000
  16.47160000  7.96992000  1.54469000
   2.53083000 10.93479000 17.38008000
   2.49890000  8.00737000 17.41722000
  16.37813000 10.91410000  1.63739000
   2.53473000 10.92925000  1.62394000
  16.40326000  8.03083000 17.39767000
  16.39525000 10.95031000 17.39992000
   2.47732000  7.97974000  1.55000000
   7.97781000 17.41796000  2.44723000
  10.85615000  1.63567000 16.39504000
   7.87392000  1.44856000 16.59683000
  10.89734000 17.38149000  2.50527000
  10.90583000 17.39332000 16.49054000
   7.93045000  1.49410000  2.47023000
  10.89847000  1.60284000  2.57346000
   8.00804000 17.38211000 16.47100000
  15.54114000 17.20091000  7.01999000
   3.35199000  1.78467000 11.95861000
   3.25108000  1.68863000  6.94372000
  15.53632000 17.18163000 11.96574000
   3.34092000 17.17698000 11.94858000
  15.65293000  1.69553000  6.95054000
  15.52580000  1.82102000 11.93063000
   3.31185000 17.22582000  6.99930000
   6.94510000 15.61923000 17.22911000
  11.93009000  3.36789000  1.80740000
   6.92565000  3.28886000  1.73452000
  11.88929000 15.57180000 17.20071000
  11.90055000  3.38709000 17.17440000
   6.90345000 15.66542000  1.68513000
  11.90209000 15.58171000  1.77348000
   6.98025000  3.34626000 17.20935000
  17.14966000  7.02004000 15.60860000
   1.76593000 11.96399000  3.38620000
   1.68531000  6.92818000  3.29440000
  17.13068000 11.95314000 15.60591000
  17.14629000 11.95909000  3.39333000
   1.68854000  6.93359000 15.69450000
   1.79756000 11.92111000 15.57526000
  17.18920000  6.98356000  3.35854000
  17.11073000 15.59353000 11.96150000
   1.67706000  3.27871000  6.94770000
   1.76751000  3.36294000 11.96412000
  17.14065000 15.63607000  7.00377000
  17.18999000  3.32060000  7.00176000
   1.78475000 15.57127000 11.93064000
   1.67527000 15.70192000  6.92607000
  17.13363000  3.37507000 11.95290000
  15.66886000  6.92569000  1.71789000
   3.35489000 11.94986000 17.17978000
   3.33404000  6.99925000 17.20912000
  15.54678000 11.92459000  1.83056000
   3.34388000 11.95995000  1.80141000
  15.56870000  7.01957000 17.19222000
  15.55233000 11.94827000 17.19037000
   3.27513000  6.93366000  1.72031000
   6.98289000 17.21610000  3.29547000
  11.86630000  1.83661000 15.56381000
   6.84864000  1.63828000 15.77047000
  11.91355000 17.18953000  3.32534000
  11.90646000 17.18815000 15.65759000
   6.88907000  1.66619000  3.27409000
  11.93341000  1.77694000  3.37909000
   7.01971000 17.16880000 15.61655000
  18.89990000  0.01135000  9.51378000
   9.57206000  0.03816000  0.03652000
   0.00963000  9.50168000  0.04403000
   9.66465000 14.19293000  0.03687000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91161

 maximum and minimum number of plane-waves per node :      9119     9109

 maximum number of plane-waves:     91161
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   192225. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41395. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48576. kBytes
 
     INWAV:  cpu time    6.2702: real time    6.3090
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          838 (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    0.0133: real time    0.0133


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


    POTLOK:  cpu time    0.8369: real time    0.8395
    SETDIJ:  cpu time    0.0422: real time    0.0422
    TRIAL :  cpu time   12.1441: real time   12.1937
    CORREC:  cpu time    4.6023: real time    4.6103
    CHARGE:  cpu time    1.1773: real time    1.1806
    --------------------------------------------
      LOOP:  cpu time   18.8242: real time   18.8877

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1579399E+04  (-0.2195063E-08)
 number of electron     871.0000004 magnetization       5.0000000
 augmentation part       41.9211516 magnetization       3.1647392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       538.48291825
  Ewald energy   TEWEN  =     51462.44286465
  -Hartree energ DENC   =    -87202.10676229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.88820150
  PAW double counting   =     83939.00758229   -83826.51451218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10253.32960859
  atomic energy  EATOM  =     41109.73018888
  ---------------------------------------------------
  free energy    TOTEN  =     -1579.39912747 eV

  energy without entropy =    -1579.39912747  energy(sigma->0) =    -1579.39912747


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




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


    POTLOK:  cpu time    0.8185: real time    0.8195
    SETDIJ:  cpu time    0.0418: real time    0.0418
    TRIAL :  cpu time   12.0216: real time   12.0646
    CORREC:  cpu time    4.5965: real time    4.6025
    CHARGE:  cpu time    1.1937: real time    1.1957
    --------------------------------------------
      LOOP:  cpu time   18.6731: real time   18.7252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1447916E-08  (-0.1197626E-08)
 number of electron     871.0000004 magnetization       5.0000000
 augmentation part       41.9211499 magnetization       3.1647391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       538.48291825
  Ewald energy   TEWEN  =     51462.44286465
  -Hartree energ DENC   =    -87202.10681772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2652.88819770
  PAW double counting   =     83939.01153883   -83826.51847382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10253.32954425
  atomic energy  EATOM  =     41109.73018888
  ---------------------------------------------------
  free energy    TOTEN  =     -1579.39912747 eV

  energy without entropy =    -1579.39912747  energy(sigma->0) =    -1579.39912747


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


  average scaling for gradient   1.1443


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  1.0103  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.7114       2 -53.8976       3 -55.6859       4 -43.9277       5 -43.9425
       6 -43.9344       7 -43.9240       8 -43.9667       9 -43.9688      10 -43.9417
      11 -43.9279      12 -43.9424      13 -44.0635      14 -44.0853      15 -54.1026
      16 -40.0152      17 -40.0339      18 -40.2608      19 -39.7103      20 -39.7832
      21 -40.1963      22 -39.9337      23 -40.0825      24 -39.9121      25 -40.1228
      26 -40.2438      27 -39.7664      28 -39.8358      29 -40.1886      30 -40.0595
      31 -40.0141      32 -39.9454      33 -40.0412      34 -40.2288      35 -39.7945
      36 -39.9748      37 -40.0959      38 -39.8689      39 -40.1109      40 -42.2512
      41 -56.9698      42 -56.9932      43 -57.2083      44 -56.6896      45 -56.7786
      46 -57.1221      47 -56.8649      48 -57.0536      49 -56.8469      50 -57.0814
      51 -57.1981      52 -56.7203      53 -56.8160      54 -57.1202      55 -56.9982
      56 -56.9827      57 -56.8717      58 -57.0411      59 -57.1920      60 -56.7113
      61 -56.9424      62 -57.0253      63 -56.8205      64 -57.0807      65 -58.4445
      66 -58.1240      67 -58.5062      68 -57.9477      69 -58.0177      70 -58.4818
      71 -58.0431      72 -58.4748      73 -58.5435      74 -58.2115      75 -58.4588
      76 -58.2478      77 -58.0956      78 -58.6113      79 -58.3367      80 -58.4125
      81 -58.3944      82 -58.1427      83 -58.4940      84 -57.9494      85 -58.1009
      86 -58.4337      87 -58.0009      88 -58.4768      89 -57.4155      90 -57.3573
      91 -57.6196      92 -57.0768      93 -57.1817      94 -57.5272      95 -57.2195
      96 -57.5065      97 -57.2895      98 -57.4559      99 -57.5956     100 -57.1473
     101 -57.2331     102 -57.5163     103 -57.3785     104 -57.4172     105 -57.3135
     106 -57.4099     107 -57.6166     108 -57.0781     109 -57.3245     110 -57.4379
     111 -57.1723     112 -57.5285     113 -73.3457     114 -73.0653     115 -73.3792
     116 -72.9241     117 -72.9829     118 -73.3693     119 -73.0043     120 -73.3580
     121 -73.7096     122 -73.1433     123 -73.3665     124 -73.4462     125 -73.0636
     126 -73.7274     127 -73.4872     128 -73.3596     129 -73.3165     130 -73.0761
     131 -73.3664     132 -72.9214     133 -73.0434     134 -73.3302     135 -72.9669
     136 -73.3660     137 -72.9258     138 -73.3790     139 -73.0661     140 -73.3498
     141 -73.3683     142 -72.9862     143 -73.3633     144 -73.0037     145 -73.3642
     146 -72.9671     147 -73.3316     148 -73.0442     149 -73.0741     150 -73.3170
     151 -72.9250     152 -73.3646     153 -73.5802     154 -73.0790     155 -73.3615
     156 -73.3101     157 -73.2622     158 -73.3781     159 -73.1528     160 -73.5616
     161 -72.2512     162 -71.9458     163 -72.3017     164 -71.7889     165 -71.8557
     166 -72.2923     167 -71.8734     168 -72.2701     169 -72.3824     170 -72.0334
     171 -72.2639     172 -72.0955     173 -71.9364     174 -72.4254     175 -72.1683
     176 -72.2368     177 -72.2115     178 -71.9664     179 -72.2906     180 -71.7846
     181 -71.9272     182 -72.2472     183 -71.8331     184 -72.2751     185 -71.7825
     186 -72.3009     187 -71.9486     188 -72.2531     189 -72.2822     190 -71.8452
     191 -72.2793     192 -71.8815     193 -72.2853     194 -71.8354     195 -72.2331
     196 -71.9249     197 -71.9577     198 -72.2118     199 -71.7940     200 -72.2864
     201 -72.4574     202 -71.9343     203 -72.2425     204 -72.1798     205 -72.1193
     206 -72.2718     207 -72.0403     208 -72.4132     209 -99.1206     210 -99.1807
     211 -99.1124     212 -78.2387
 
 
 
 E-fermi :  -3.4903     XC(G=0):  -3.8258     alpha+bet : -2.8717


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.8740      1.00000
      2     -29.8699      1.00000
      3     -29.8683      1.00000
      4     -29.8485      1.00000
      5     -29.8445      1.00000
      6     -29.8428      1.00000
      7     -28.0885      1.00000
      8     -28.0795      1.00000
      9     -28.0716      1.00000
     10     -26.6468      1.00000
     11     -26.6051      1.00000
     12     -26.4740      1.00000
     13     -26.4562      1.00000
     14     -26.4537      1.00000
     15     -26.4523      1.00000
     16     -26.4383      1.00000
     17     -26.4294      1.00000
     18     -26.4156      1.00000
     19     -26.4079      1.00000
     20     -26.4059      1.00000
     21     -26.4014      1.00000
     22     -26.3753      1.00000
     23     -26.3469      1.00000
     24     -26.2152      1.00000
     25     -26.1427      1.00000
     26     -26.1305      1.00000
     27     -26.1165      1.00000
     28     -26.1069      1.00000
     29     -26.0677      1.00000
     30     -26.0381      1.00000
     31     -26.0231      1.00000
     32     -25.9807      1.00000
     33     -25.9766      1.00000
     34     -22.2676      1.00000
     35     -21.6819      1.00000
     36     -21.6205      1.00000
     37     -21.4726      1.00000
     38     -21.4559      1.00000
     39     -21.4495      1.00000
     40     -21.4264      1.00000
     41     -21.4125      1.00000
     42     -21.4118      1.00000
     43     -21.4111      1.00000
     44     -21.3968      1.00000
     45     -21.3847      1.00000
     46     -21.3673      1.00000
     47     -21.3573      1.00000
     48     -21.3388      1.00000
     49     -21.2286      1.00000
     50     -21.1585      1.00000
     51     -21.1413      1.00000
     52     -21.1256      1.00000
     53     -21.1078      1.00000
     54     -21.0696      1.00000
     55     -21.0410      1.00000
     56     -21.0296      1.00000
     57     -20.9739      1.00000
     58     -20.9696      1.00000
     59     -20.4293      1.00000
     60     -20.3440      1.00000
     61     -20.3389      1.00000
     62     -20.2582      1.00000
     63     -20.2237      1.00000
     64     -20.1555      1.00000
     65     -20.1246      1.00000
     66     -19.9798      1.00000
     67     -19.9095      1.00000
     68     -19.8703      1.00000
     69     -19.8421      1.00000
     70     -19.8279      1.00000
     71     -19.7847      1.00000
     72     -19.7352      1.00000
     73     -19.6770      1.00000
     74     -19.6569      1.00000
     75     -19.6325      1.00000
     76     -19.6210      1.00000
     77     -19.5834      1.00000
     78     -19.5412      1.00000
     79     -19.4881      1.00000
     80     -19.4271      1.00000
     81     -19.3720      1.00000
     82     -19.3128      1.00000
     83     -19.1471      1.00000
     84     -18.9766      1.00000
     85     -18.9272      1.00000
     86     -18.9016      1.00000
     87     -18.8831      1.00000
     88     -18.8489      1.00000
     89     -18.8245      1.00000
     90     -18.7726      1.00000
     91     -18.7015      1.00000
     92     -18.6566      1.00000
     93     -18.5708      1.00000
     94     -17.1814      1.00000
     95     -17.1763      1.00000
     96     -17.1076      1.00000
     97     -17.1021      1.00000
     98     -17.0511      1.00000
     99     -17.0205      1.00000
    100     -17.0130      1.00000
    101     -16.9880      1.00000
    102     -16.9597      1.00000
    103     -16.9249      1.00000
    104     -16.8802      1.00000
    105     -16.8755      1.00000
    106     -16.8153      1.00000
    107     -16.7666      1.00000
    108     -16.7365      1.00000
    109     -16.6756      1.00000
    110     -14.7652      1.00000
    111     -14.7579      1.00000
    112     -14.7058      1.00000
    113     -14.6746      1.00000
    114     -14.6720      1.00000
    115     -14.6645      1.00000
    116     -14.6003      1.00000
    117     -14.5953      1.00000
    118     -14.5773      1.00000
    119     -14.5578      1.00000
    120     -14.5177      1.00000
    121     -14.4973      1.00000
    122     -14.4618      1.00000
    123     -14.4606      1.00000
    124     -14.3978      1.00000
    125     -14.3526      1.00000
    126     -14.3396      1.00000
    127     -14.3008      1.00000
    128     -14.2902      1.00000
    129     -14.2289      1.00000
    130     -14.1932      1.00000
    131     -14.1291      1.00000
    132     -14.0876      1.00000
    133     -14.0757      1.00000
    134     -14.0547      1.00000
    135     -14.0033      1.00000
    136     -13.9734      1.00000
    137     -13.9595      1.00000
    138     -13.9188      1.00000
    139     -13.8621      1.00000
    140     -13.8047      1.00000
    141     -13.7938      1.00000
    142     -13.7830      1.00000
    143     -13.7076      1.00000
    144     -13.6920      1.00000
    145     -13.6691      1.00000
    146     -13.6448      1.00000
    147     -13.6160      1.00000
    148     -13.6126      1.00000
    149     -13.5687      1.00000
    150     -13.5601      1.00000
    151     -13.5152      1.00000
    152     -13.4569      1.00000
    153     -13.4334      1.00000
    154     -13.4284      1.00000
    155     -13.4183      1.00000
    156     -13.3403      1.00000
    157     -13.3001      1.00000
    158     -12.6438      1.00000
    159     -12.6238      1.00000
    160     -12.5423      1.00000
    161     -12.5185      1.00000
    162     -12.5003      1.00000
    163     -12.4914      1.00000
    164     -12.4512      1.00000
    165     -12.4352      1.00000
    166     -12.4248      1.00000
    167     -12.3748      1.00000
    168     -12.3440      1.00000
    169     -12.3068      1.00000
    170     -12.2880      1.00000
    171     -12.2402      1.00000
    172     -12.2195      1.00000
    173     -12.1192      1.00000
    174     -11.7219      1.00000
    175     -11.5718      1.00000
    176     -11.5547      1.00000
    177     -11.4999      1.00000
    178     -11.4257      1.00000
    179     -11.3440      1.00000
    180     -11.3316      1.00000
    181     -11.2126      1.00000
    182     -10.6571      1.00000
    183     -10.6048      1.00000
    184     -10.4874      1.00000
    185     -10.4662      1.00000
    186     -10.4537      1.00000
    187     -10.4160      1.00000
    188     -10.4078      1.00000
    189     -10.3827      1.00000
    190     -10.3659      1.00000
    191     -10.3439      1.00000
    192     -10.2994      1.00000
    193     -10.2876      1.00000
    194     -10.2734      1.00000
    195     -10.2669      1.00000
    196     -10.2362      1.00000
    197     -10.2307      1.00000
    198     -10.1976      1.00000
    199     -10.1885      1.00000
    200     -10.1376      1.00000
    201     -10.1128      1.00000
    202     -10.1032      1.00000
    203     -10.0777      1.00000
    204     -10.0298      1.00000
    205     -10.0023      1.00000
    206      -9.9820      1.00000
    207      -9.9740      1.00000
    208      -9.9543      1.00000
    209      -9.9202      1.00000
    210      -9.8915      1.00000
    211      -9.8881      1.00000
    212      -9.8463      1.00000
    213      -9.8420      1.00000
    214      -9.8280      1.00000
    215      -9.8194      1.00000
    216      -9.8071      1.00000
    217      -9.7828      1.00000
    218      -9.7747      1.00000
    219      -9.7630      1.00000
    220      -9.7585      1.00000
    221      -9.7331      1.00000
    222      -9.7139      1.00000
    223      -9.7025      1.00000
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    479       0.7366      0.00000
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    481       0.9025      0.00000
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    550       3.3321      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.8740      1.00000
      2     -29.8699      1.00000
      3     -29.8683      1.00000
      4     -29.8485      1.00000
      5     -29.8445      1.00000
      6     -29.8428      1.00000
      7     -28.0885      1.00000
      8     -28.0796      1.00000
      9     -28.0716      1.00000
     10     -26.6175      1.00000
     11     -26.5752      1.00000
     12     -26.4740      1.00000
     13     -26.4562      1.00000
     14     -26.4537      1.00000
     15     -26.4521      1.00000
     16     -26.4383      1.00000
     17     -26.4294      1.00000
     18     -26.4154      1.00000
     19     -26.4059      1.00000
     20     -26.4014      1.00000
     21     -26.3753      1.00000
     22     -26.3665      1.00000
     23     -26.3010      1.00000
     24     -26.2150      1.00000
     25     -26.1427      1.00000
     26     -26.1305      1.00000
     27     -26.1162      1.00000
     28     -26.1069      1.00000
     29     -26.0677      1.00000
     30     -26.0381      1.00000
     31     -26.0231      1.00000
     32     -25.9804      1.00000
     33     -25.9767      1.00000
     34     -21.6746      1.00000
     35     -21.6110      1.00000
     36     -21.5928      1.00000
     37     -21.4726      1.00000
     38     -21.4559      1.00000
     39     -21.4490      1.00000
     40     -21.4264      1.00000
     41     -21.4123      1.00000
     42     -21.4111      1.00000
     43     -21.3964      1.00000
     44     -21.3847      1.00000
     45     -21.3674      1.00000
     46     -21.3630      1.00000
     47     -21.3388      1.00000
     48     -21.3160      1.00000
     49     -21.2279      1.00000
     50     -21.1584      1.00000
     51     -21.1413      1.00000
     52     -21.1252      1.00000
     53     -21.1078      1.00000
     54     -21.0696      1.00000
     55     -21.0410      1.00000
     56     -21.0296      1.00000
     57     -20.9737      1.00000
     58     -20.9698      1.00000
     59     -20.4292      1.00000
     60     -20.3432      1.00000
     61     -20.3318      1.00000
     62     -20.2580      1.00000
     63     -20.2172      1.00000
     64     -20.1414      1.00000
     65     -20.1243      1.00000
     66     -19.9654      1.00000
     67     -19.8963      1.00000
     68     -19.8698      1.00000
     69     -19.8398      1.00000
     70     -19.8279      1.00000
     71     -19.7837      1.00000
     72     -19.7194      1.00000
     73     -19.6646      1.00000
     74     -19.6562      1.00000
     75     -19.6312      1.00000
     76     -19.6184      1.00000
     77     -19.5832      1.00000
     78     -19.5306      1.00000
     79     -19.4628      1.00000
     80     -19.4263      1.00000
     81     -19.3719      1.00000
     82     -19.3126      1.00000
     83     -19.1429      1.00000
     84     -18.9738      1.00000
     85     -18.9232      1.00000
     86     -18.8891      1.00000
     87     -18.8804      1.00000
     88     -18.8483      1.00000
     89     -18.8182      1.00000
     90     -18.7683      1.00000
     91     -18.6995      1.00000
     92     -18.6528      1.00000
     93     -18.5605      1.00000
     94     -17.1814      1.00000
     95     -17.1762      1.00000
     96     -17.1072      1.00000
     97     -17.0968      1.00000
     98     -17.0510      1.00000
     99     -17.0203      1.00000
    100     -17.0114      1.00000
    101     -16.9820      1.00000
    102     -16.9596      1.00000
    103     -16.9197      1.00000
    104     -16.8800      1.00000
    105     -16.8685      1.00000
    106     -16.8153      1.00000
    107     -16.7659      1.00000
    108     -16.7230      1.00000
    109     -16.6736      1.00000
    110     -14.7639      1.00000
    111     -14.7573      1.00000
    112     -14.6951      1.00000
    113     -14.6717      1.00000
    114     -14.6658      1.00000
    115     -14.6630      1.00000
    116     -14.5989      1.00000
    117     -14.5949      1.00000
    118     -14.5664      1.00000
    119     -14.5490      1.00000
    120     -14.5029      1.00000
    121     -14.4839      1.00000
    122     -14.4613      1.00000
    123     -14.4602      1.00000
    124     -14.3972      1.00000
    125     -14.3344      1.00000
    126     -14.3245      1.00000
    127     -14.2964      1.00000
    128     -14.2873      1.00000
    129     -14.2286      1.00000
    130     -14.1837      1.00000
    131     -14.1220      1.00000
    132     -14.0869      1.00000
    133     -14.0712      1.00000
    134     -14.0417      1.00000
    135     -14.0006      1.00000
    136     -13.9649      1.00000
    137     -13.9570      1.00000
    138     -13.9008      1.00000
    139     -13.8478      1.00000
    140     -13.8029      1.00000
    141     -13.7924      1.00000
    142     -13.7824      1.00000
    143     -13.6892      1.00000
    144     -13.6805      1.00000
    145     -13.6661      1.00000
    146     -13.6400      1.00000
    147     -13.6157      1.00000
    148     -13.6076      1.00000
    149     -13.5599      1.00000
    150     -13.5575      1.00000
    151     -13.5089      1.00000
    152     -13.4563      1.00000
    153     -13.4316      1.00000
    154     -13.4256      1.00000
    155     -13.4137      1.00000
    156     -13.3295      1.00000
    157     -13.2938      1.00000
    158     -12.6402      1.00000
    159     -12.6231      1.00000
    160     -12.5324      1.00000
    161     -12.5148      1.00000
    162     -12.4993      1.00000
    163     -12.4859      1.00000
    164     -12.4496      1.00000
    165     -12.4329      1.00000
    166     -12.4140      1.00000
    167     -12.3683      1.00000
    168     -12.3334      1.00000
    169     -12.3055      1.00000
    170     -12.2830      1.00000
    171     -12.2358      1.00000
    172     -12.2052      1.00000
    173     -12.1137      1.00000
    174     -11.7161      1.00000
    175     -11.5574      1.00000
    176     -11.5513      1.00000
    177     -11.4970      1.00000
    178     -11.4134      1.00000
    179     -11.3343      1.00000
    180     -11.3242      1.00000
    181     -11.1929      1.00000
    182     -10.6061      1.00000
    183     -10.5356      1.00000
    184     -10.4680      1.00000
    185     -10.4503      1.00000
    186     -10.4424      1.00000
    187     -10.4080      1.00000
    188     -10.4006      1.00000
    189     -10.3802      1.00000
    190     -10.3653      1.00000
    191     -10.3337      1.00000
    192     -10.2991      1.00000
    193     -10.2866      1.00000
    194     -10.2730      1.00000
    195     -10.2665      1.00000
    196     -10.2242      1.00000
    197     -10.2120      1.00000
    198     -10.1909      1.00000
    199     -10.1715      1.00000
    200     -10.1251      1.00000
    201     -10.0962      1.00000
    202     -10.0767      1.00000
    203     -10.0313      1.00000
    204      -9.9788      1.00000
    205      -9.9644      1.00000
    206      -9.9616      1.00000
    207      -9.9195      1.00000
    208      -9.8935      1.00000
    209      -9.8796      1.00000
    210      -9.8688      1.00000
    211      -9.8454      1.00000
    212      -9.8340      1.00000
    213      -9.8226      1.00000
    214      -9.8095      1.00000
    215      -9.7949      1.00000
    216      -9.7789      1.00000
    217      -9.7742      1.00000
    218      -9.7592      1.00000
    219      -9.7434      1.00000
    220      -9.7153      1.00000
    221      -9.7002      1.00000
    222      -9.6777      1.00000
    223      -9.6652      1.00000
    224      -9.6219      1.00000
    225      -9.6020      1.00000
    226      -9.5877      1.00000
    227      -9.5796      1.00000
    228      -9.5542      1.00000
    229      -9.4868      1.00000
    230      -9.4691      1.00000
    231      -9.3748      1.00000
    232      -9.3561      1.00000
    233      -9.3239      1.00000
    234      -9.2822      1.00000
    235      -9.2426      1.00000
    236      -9.2356      1.00000
    237      -9.1439      1.00000
    238      -9.1376      1.00000
    239      -9.1136      1.00000
    240      -9.0986      1.00000
    241      -9.0624      1.00000
    242      -8.9884      1.00000
    243      -8.5655      1.00000
    244      -8.5556      1.00000
    245      -8.5418      1.00000
    246      -8.5130      1.00000
    247      -8.4842      1.00000
    248      -8.4625      1.00000
    249      -8.3501      1.00000
    250      -8.3293      1.00000
    251      -8.2260      1.00000
    252      -8.1743      1.00000
    253      -8.1145      1.00000
    254      -8.0892      1.00000
    255      -8.0398      1.00000
    256      -8.0129      1.00000
    257      -7.9971      1.00000
    258      -7.9787      1.00000
    259      -7.9526      1.00000
    260      -7.9164      1.00000
    261      -7.9052      1.00000
    262      -7.8816      1.00000
    263      -7.8735      1.00000
    264      -7.8494      1.00000
    265      -7.8385      1.00000
    266      -7.8103      1.00000
    267      -7.7620      1.00000
    268      -7.7398      1.00000
    269      -7.6935      1.00000
    270      -7.6790      1.00000
    271      -7.6695      1.00000
    272      -7.6625      1.00000
    273      -7.5752      1.00000
    274      -7.5286      1.00000
    275      -7.4975      1.00000
    276      -7.4854      1.00000
    277      -7.4808      1.00000
    278      -7.4721      1.00000
    279      -7.4387      1.00000
    280      -7.2367      1.00000
    281      -7.1963      1.00000
    282      -7.1629      1.00000
    283      -7.1322      1.00000
    284      -7.1186      1.00000
    285      -7.1144      1.00000
    286      -7.1052      1.00000
    287      -7.0590      1.00000
    288      -7.0433      1.00000
    289      -7.0076      1.00000
    290      -6.9895      1.00000
    291      -6.9569      1.00000
    292      -6.9410      1.00000
    293      -6.9181      1.00000
    294      -6.8985      1.00000
    295      -6.8750      1.00000
    296      -6.8582      1.00000
    297      -6.8385      1.00000
    298      -6.8252      1.00000
    299      -6.7948      1.00000
    300      -6.7724      1.00000
    301      -6.7619      1.00000
    302      -6.7564      1.00000
    303      -6.7428      1.00000
    304      -6.7122      1.00000
    305      -6.7002      1.00000
    306      -6.6739      1.00000
    307      -6.6567      1.00000
    308      -6.6225      1.00000
    309      -6.6091      1.00000
    310      -6.5748      1.00000
    311      -6.5525      1.00000
    312      -6.5157      1.00000
    313      -6.4583      1.00000
    314      -6.4410      1.00000
    315      -6.4353      1.00000
    316      -6.4132      1.00000
    317      -6.4012      1.00000
    318      -6.3939      1.00000
    319      -6.3659      1.00000
    320      -6.3630      1.00000
    321      -6.3489      1.00000
    322      -6.3325      1.00000
    323      -6.3041      1.00000
    324      -6.2839      1.00000
    325      -6.2672      1.00000
    326      -6.2403      1.00000
    327      -6.2277      1.00000
    328      -6.2136      1.00000
    329      -6.1987      1.00000
    330      -6.1748      1.00000
    331      -6.1558      1.00000
    332      -6.1387      1.00000
    333      -6.1246      1.00000
    334      -6.1119      1.00000
    335      -6.0873      1.00000
    336      -6.0814      1.00000
    337      -6.0714      1.00000
    338      -6.0592      1.00000
    339      -6.0454      1.00000
    340      -6.0426      1.00000
    341      -6.0239      1.00000
    342      -5.9761      1.00000
    343      -5.9583      1.00000
    344      -5.9451      1.00000
    345      -5.9281      1.00000
    346      -5.9032      1.00000
    347      -5.9014      1.00000
    348      -5.8882      1.00000
    349      -5.8843      1.00000
    350      -5.8754      1.00000
    351      -5.8195      1.00000
    352      -5.8090      1.00000
    353      -5.8024      1.00000
    354      -5.7933      1.00000
    355      -5.7794      1.00000
    356      -5.7630      1.00000
    357      -5.6773      1.00000
    358      -5.6734      1.00000
    359      -5.6501      1.00000
    360      -5.6416      1.00000
    361      -5.6265      1.00000
    362      -5.5655      1.00000
    363      -5.5136      1.00000
    364      -5.4955      1.00000
    365      -5.4937      1.00000
    366      -5.4779      1.00000
    367      -5.4557      1.00000
    368      -5.4438      1.00000
    369      -5.4401      1.00000
    370      -5.4301      1.00000
    371      -5.3797      1.00000
    372      -5.3476      1.00000
    373      -5.3065      1.00000
    374      -5.2982      1.00000
    375      -5.2768      1.00000
    376      -5.2738      1.00000
    377      -5.2544      1.00000
    378      -5.2420      1.00000
    379      -5.2267      1.00000
    380      -5.2170      1.00000
    381      -5.2009      1.00000
    382      -5.1764      1.00000
    383      -5.1016      1.00000
    384      -5.0947      1.00000
    385      -5.0821      1.00000
    386      -5.0654      1.00000
    387      -5.0585      1.00000
    388      -5.0484      1.00000
    389      -5.0260      1.00000
    390      -5.0097      1.00000
    391      -5.0079      1.00000
    392      -4.9970      1.00000
    393      -4.9854      1.00000
    394      -4.9773      1.00000
    395      -4.9362      1.00000
    396      -4.9219      1.00000
    397      -4.8979      1.00000
    398      -4.8725      1.00000
    399      -4.8605      1.00000
    400      -4.8568      1.00000
    401      -4.8403      1.00000
    402      -4.8273      1.00000
    403      -4.8149      1.00000
    404      -4.8006      1.00000
    405      -4.7869      1.00000
    406      -4.7837      1.00000
    407      -4.7643      1.00000
    408      -4.7343      1.00000
    409      -4.7192      1.00000
    410      -4.6717      1.00000
    411      -4.6435      1.00000
    412      -4.6402      1.00000
    413      -4.6193      1.00000
    414      -4.5910      1.00000
    415      -4.5400      1.00000
    416      -4.4553      1.00000
    417      -4.4270      1.00000
    418      -4.1712      1.00000
    419      -4.1688      1.00000
    420      -4.0957      1.00000
    421      -4.0838      1.00000
    422      -4.0133      1.00000
    423      -3.9712      1.00000
    424      -3.9404      1.00000
    425      -3.9320      1.00000
    426      -3.8831      1.00000
    427      -3.8384      1.00000
    428      -3.8300      1.00000
    429      -3.8199      1.00000
    430      -3.7343      1.00000
    431      -3.6794      1.00000
    432      -3.6476      1.00000
    433      -3.5814      1.00000
    434      -3.0775      0.00000
    435      -2.6108      0.00000
    436      -2.3003      0.00000
    437      -1.7244      0.00000
    438      -1.5949      0.00000
    439      -1.4427      0.00000
    440      -1.3943      0.00000
    441      -0.5747      0.00000
    442      -0.5478      0.00000
    443      -0.4215      0.00000
    444      -0.3979      0.00000
    445      -0.3758      0.00000
    446      -0.3421      0.00000
    447      -0.3291      0.00000
    448      -0.3188      0.00000
    449      -0.3003      0.00000
    450      -0.2212      0.00000
    451      -0.1918      0.00000
    452      -0.1659      0.00000
    453      -0.1505      0.00000
    454      -0.1427      0.00000
    455      -0.1211      0.00000
    456      -0.0847      0.00000
    457      -0.0746      0.00000
    458       0.0058      0.00000
    459       0.0313      0.00000
    460       0.0389      0.00000
    461       0.0425      0.00000
    462       0.0737      0.00000
    463       0.0784      0.00000
    464       0.1038      0.00000
    465       0.1379      0.00000
    466       0.1461      0.00000
    467       0.2726      0.00000
    468       0.3272      0.00000
    469       0.3415      0.00000
    470       0.3613      0.00000
    471       0.4278      0.00000
    472       0.4403      0.00000
    473       0.4991      0.00000
    474       0.5313      0.00000
    475       0.6239      0.00000
    476       0.6481      0.00000
    477       0.6628      0.00000
    478       0.6882      0.00000
    479       0.7581      0.00000
    480       0.8653      0.00000
    481       0.9034      0.00000
    482       0.9284      0.00000
    483       1.0480      0.00000
    484       1.0502      0.00000
    485       1.0612      0.00000
    486       1.1150      0.00000
    487       1.1470      0.00000
    488       1.2193      0.00000
    489       1.2817      0.00000
    490       1.2887      0.00000
    491       1.3019      0.00000
    492       1.3084      0.00000
    493       1.3212      0.00000
    494       1.3615      0.00000
    495       1.4813      0.00000
    496       1.4872      0.00000
    497       1.5107      0.00000
    498       1.5373      0.00000
    499       1.6235      0.00000
    500       1.6726      0.00000
    501       1.6755      0.00000
    502       1.6812      0.00000
    503       1.6921      0.00000
    504       1.7469      0.00000
    505       1.7690      0.00000
    506       1.8141      0.00000
    507       1.9459      0.00000
    508       2.0868      0.00000
    509       2.1405      0.00000
    510       2.2304      0.00000
    511       2.3209      0.00000
    512       2.3602      0.00000
    513       2.4012      0.00000
    514       2.4273      0.00000
    515       2.4547      0.00000
    516       2.4942      0.00000
    517       2.5318      0.00000
    518       2.5599      0.00000
    519       2.5843      0.00000
    520       2.6401      0.00000
    521       2.6930      0.00000
    522       2.7131      0.00000
    523       2.7758      0.00000
    524       2.7823      0.00000
    525       2.8169      0.00000
    526       2.8402      0.00000
    527       2.8835      0.00000
    528       2.9456      0.00000
    529       2.9634      0.00000
    530       2.9762      0.00000
    531       2.9933      0.00000
    532       3.0019      0.00000
    533       3.0060      0.00000
    534       3.0448      0.00000
    535       3.0538      0.00000
    536       3.0610      0.00000
    537       3.0806      0.00000
    538       3.0873      0.00000
    539       3.1106      0.00000
    540       3.1444      0.00000
    541       3.1574      0.00000
    542       3.1755      0.00000
    543       3.1887      0.00000
    544       3.2082      0.00000
    545       3.2235      0.00000
    546       3.2533      0.00000
    547       3.2798      0.00000
    548       3.2904      0.00000
    549       3.2927      0.00000
    550       3.3443      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
-31.815  -0.000  -0.000   5.706   0.000   0.000   0.002   0.007
 -0.000 -31.817  -0.000   0.000   5.707   0.000  -0.009  -0.030
 -0.000  -0.000 -31.816   0.000   0.000   5.707   0.001   0.004
  5.706   0.000   0.000   5.440  -0.000  -0.000  -0.000   0.001
  0.000   5.707   0.000  -0.000   5.440  -0.000   0.000  -0.003
  0.000   0.000   5.707  -0.000  -0.000   5.440  -0.000   0.000
  0.002  -0.009   0.001  -0.000   0.000  -0.000   1.412   7.134
  0.007  -0.030   0.004   0.001  -0.003   0.000   7.134  35.427
 pseudopotential strength for first ion, spin component:           2
-31.815  -0.000  -0.000   5.706   0.000   0.000   0.002   0.007
 -0.000 -31.817  -0.000   0.000   5.707   0.000  -0.009  -0.030
 -0.000  -0.000 -31.816   0.000   0.000   5.707   0.001   0.004
  5.706   0.000   0.000   5.440  -0.000  -0.000  -0.000   0.001
  0.000   5.707   0.000  -0.000   5.440  -0.000   0.000  -0.003
  0.000   0.000   5.707  -0.000  -0.000   5.440  -0.000   0.000
  0.002  -0.009   0.001  -0.000   0.000  -0.000   1.412   7.134
  0.007  -0.030   0.004   0.001  -0.003   0.000   7.134  35.427
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000  -0.008   0.000   0.000  -0.008   0.003
  0.000   2.000   0.000   0.000  -0.008   0.000   0.035  -0.011
  0.000   0.000   2.000   0.000   0.000  -0.008  -0.005   0.002
 -0.008   0.000   0.000   0.001  -0.000  -0.000  -0.001  -0.000
  0.000  -0.008   0.000  -0.000   0.001  -0.000   0.003   0.000
  0.000   0.000  -0.008  -0.000  -0.000   0.001  -0.000  -0.000
 -0.008   0.035  -0.005  -0.001   0.003  -0.000   0.018  -0.000
  0.003  -0.011   0.002  -0.000   0.000  -0.000  -0.000   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        0.002   5.945   0.000   5.947
  2        0.026   5.964   0.000   5.991
  3        0.002   5.945   0.000   5.947
  4        0.142   0.148   0.053   0.343
  5        0.142   0.148   0.053   0.344
  6        0.143   0.151   0.054   0.348
  7        0.142   0.147   0.052   0.341
  8        0.142   0.148   0.052   0.342
  9        0.141   0.146   0.051   0.338
 10        0.143   0.149   0.053   0.344
 11        0.142   0.148   0.053   0.343
 12        0.142   0.148   0.052   0.342
 13        0.142   0.150   0.054   0.345
 14        0.142   0.148   0.053   0.343
 15        0.368   0.500   5.897   6.765
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.685
 19        0.637   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.684
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.636   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.636   0.048   0.000   0.684
 40        0.602   0.117   0.000   0.720
 41        0.869   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.869   1.772   0.000   2.640
 44        0.870   1.770   0.000   2.640
 45        0.870   1.770   0.000   2.640
 46        0.869   1.773   0.000   2.641
 47        0.869   1.772   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.869   1.770   0.000   2.639
 50        0.870   1.772   0.000   2.642
 51        0.869   1.772   0.000   2.641
 52        0.869   1.769   0.000   2.638
 53        0.870   1.771   0.000   2.641
 54        0.868   1.769   0.000   2.637
 55        0.868   1.770   0.000   2.639
 56        0.870   1.771   0.000   2.640
 57        0.869   1.772   0.000   2.641
 58        0.870   1.770   0.000   2.640
 59        0.869   1.771   0.000   2.641
 60        0.869   1.772   0.000   2.642
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.641
 63        0.869   1.772   0.000   2.641
 64        0.869   1.771   0.000   2.641
 65        0.874   1.769   0.000   2.643
 66        0.874   1.776   0.000   2.649
 67        0.874   1.773   0.000   2.647
 68        0.874   1.773   0.000   2.647
 69        0.874   1.774   0.000   2.648
 70        0.875   1.773   0.000   2.647
 71        0.874   1.776   0.000   2.650
 72        0.874   1.769   0.000   2.643
 73        0.875   1.763   0.000   2.638
 74        0.874   1.777   0.000   2.651
 75        0.874   1.774   0.000   2.648
 76        0.874   1.767   0.000   2.641
 77        0.874   1.774   0.000   2.648
 78        0.874   1.766   0.000   2.640
 79        0.873   1.770   0.000   2.643
 80        0.875   1.770   0.000   2.645
 81        0.875   1.768   0.000   2.643
 82        0.874   1.777   0.000   2.650
 83        0.874   1.773   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.874   1.776   0.000   2.649
 86        0.874   1.770   0.000   2.644
 87        0.874   1.775   0.000   2.648
 88        0.874   1.772   0.000   2.646
 89        0.861   1.785   0.000   2.646
 90        0.863   1.784   0.000   2.646
 91        0.862   1.784   0.000   2.646
 92        0.862   1.785   0.000   2.647
 93        0.862   1.784   0.000   2.646
 94        0.862   1.786   0.000   2.648
 95        0.863   1.785   0.000   2.648
 96        0.861   1.784   0.000   2.645
 97        0.861   1.787   0.000   2.648
 98        0.863   1.784   0.000   2.647
 99        0.862   1.784   0.000   2.647
100        0.862   1.786   0.000   2.648
101        0.862   1.785   0.000   2.647
102        0.861   1.784   0.000   2.645
103        0.862   1.784   0.000   2.645
104        0.862   1.786   0.000   2.648
105        0.861   1.787   0.000   2.648
106        0.863   1.784   0.000   2.647
107        0.862   1.784   0.000   2.646
108        0.863   1.786   0.000   2.649
109        0.863   1.784   0.000   2.647
110        0.861   1.785   0.000   2.647
111        0.863   1.785   0.000   2.648
112        0.862   1.785   0.000   2.647
113        1.267   2.572   0.000   3.839
114        1.264   2.582   0.000   3.846
115        1.267   2.573   0.000   3.840
116        1.264   2.585   0.000   3.848
117        1.264   2.584   0.000   3.848
118        1.267   2.572   0.000   3.839
119        1.264   2.584   0.000   3.847
120        1.267   2.574   0.000   3.841
121        1.262   2.564   0.000   3.826
122        1.264   2.582   0.000   3.846
123        1.267   2.576   0.000   3.843
124        1.259   2.571   0.000   3.830
125        1.264   2.582   0.000   3.846
126        1.262   2.562   0.000   3.823
127        1.260   2.569   0.000   3.829
128        1.267   2.577   0.000   3.845
129        1.267   2.573   0.000   3.839
130        1.264   2.581   0.000   3.845
131        1.267   2.573   0.000   3.839
132        1.264   2.584   0.000   3.847
133        1.264   2.582   0.000   3.845
134        1.267   2.570   0.000   3.837
135        1.263   2.583   0.000   3.847
136        1.267   2.574   0.000   3.841
137        1.263   2.583   0.000   3.847
138        1.267   2.573   0.000   3.840
139        1.264   2.582   0.000   3.846
140        1.267   2.571   0.000   3.838
141        1.267   2.575   0.000   3.842
142        1.263   2.583   0.000   3.846
143        1.266   2.569   0.000   3.835
144        1.264   2.584   0.000   3.848
145        1.267   2.571   0.000   3.838
146        1.264   2.583   0.000   3.847
147        1.267   2.574   0.000   3.841
148        1.264   2.583   0.000   3.847
149        1.264   2.582   0.000   3.846
150        1.267   2.574   0.000   3.840
151        1.264   2.585   0.000   3.848
152        1.267   2.572   0.000   3.839
153        1.268   2.570   0.000   3.837
154        1.263   2.583   0.000   3.845
155        1.265   2.574   0.000   3.839
156        1.265   2.581   0.000   3.846
157        1.265   2.581   0.000   3.846
158        1.266   2.576   0.000   3.842
159        1.264   2.581   0.000   3.845
160        1.267   2.570   0.000   3.837
161        1.279   2.562   0.000   3.841
162        1.279   2.566   0.000   3.845
163        1.279   2.564   0.000   3.843
164        1.279   2.566   0.000   3.845
165        1.278   2.567   0.000   3.846
166        1.279   2.563   0.000   3.842
167        1.279   2.566   0.000   3.845
168        1.279   2.564   0.000   3.843
169        1.281   2.560   0.000   3.840
170        1.279   2.567   0.000   3.846
171        1.279   2.566   0.000   3.845
172        1.278   2.569   0.000   3.847
173        1.279   2.567   0.000   3.846
174        1.281   2.559   0.000   3.840
175        1.278   2.568   0.000   3.846
176        1.280   2.565   0.000   3.845
177        1.279   2.562   0.000   3.841
178        1.279   2.566   0.000   3.845
179        1.279   2.564   0.000   3.843
180        1.279   2.566   0.000   3.844
181        1.279   2.566   0.000   3.845
182        1.278   2.562   0.000   3.840
183        1.279   2.566   0.000   3.844
184        1.279   2.564   0.000   3.843
185        1.279   2.565   0.000   3.844
186        1.279   2.564   0.000   3.843
187        1.279   2.566   0.000   3.845
188        1.279   2.562   0.000   3.841
189        1.279   2.565   0.000   3.844
190        1.279   2.565   0.000   3.844
191        1.278   2.562   0.000   3.840
192        1.279   2.567   0.000   3.846
193        1.279   2.563   0.000   3.841
194        1.279   2.566   0.000   3.845
195        1.279   2.564   0.000   3.843
196        1.279   2.566   0.000   3.845
197        1.279   2.566   0.000   3.845
198        1.279   2.563   0.000   3.842
199        1.278   2.567   0.000   3.845
200        1.279   2.564   0.000   3.842
201        1.280   2.561   0.000   3.842
202        1.279   2.565   0.000   3.844
203        1.279   2.561   0.000   3.840
204        1.280   2.564   0.000   3.843
205        1.280   2.562   0.000   3.842
206        1.279   2.564   0.000   3.843
207        1.279   2.566   0.000   3.845
208        1.281   2.559   0.000   3.839
209        1.589   3.626   0.000   5.215
210        1.592   3.621   0.000   5.213
211        1.589   3.626   0.000   5.215
212        1.569   3.485   0.000   5.054
------------------------------------------------
tot      208.811 410.267   6.476 625.554
 


 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   0.001   0.000   0.001
  7       -0.000  -0.000  -0.000  -0.000
  8        0.000   0.000  -0.000  -0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.018   0.061   3.781   3.860
 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        0.007   0.006   0.000   0.013
 41        0.000   0.002   0.000   0.003
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.005   0.000   0.006
 45        0.000   0.001   0.000   0.001
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.004   0.000   0.004
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.002   0.000   0.003
 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   0.002   0.000   0.002
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.001   0.003   0.000   0.005
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.001   0.007   0.000   0.009
 77        0.000   0.000   0.000   0.000
 78        0.001   0.003   0.000   0.004
 79        0.001   0.006   0.000   0.007
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.001   0.000  -0.001
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.001   0.000  -0.001
 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   0.002   0.000   0.002
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.001   0.000   0.001
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000   0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.015   0.037   0.000   0.052
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.017   0.054   0.000   0.071
125        0.000   0.000   0.000   0.000
126        0.014   0.036   0.000   0.051
127        0.017   0.050   0.000   0.067
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.001   0.006   0.000   0.007
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.001   0.009   0.000   0.011
157        0.002   0.012   0.000   0.013
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.001   0.006   0.000   0.007
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.002   0.002   0.000   0.004
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172        0.001  -0.002   0.000  -0.001
173        0.000   0.000   0.000   0.000
174        0.002   0.002   0.000   0.004
175        0.001  -0.001   0.000   0.001
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   0.011   0.000   0.011
202        0.000   0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.000   0.018   0.000   0.019
205        0.001   0.023   0.000   0.024
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.012   0.000   0.012
209       -0.000  -0.000   0.000  -0.000
210        0.002   0.015   0.000   0.017
211        0.000   0.000   0.000   0.000
212        0.011   0.364   0.000   0.376
------------------------------------------------
tot        0.121   0.767   3.781   4.670
 
    FORLOC:  cpu time    0.2489: real time    0.2491
    FORNL :  cpu time   14.0811: real time   14.1120
    STRESS:  cpu time   18.0187: real time   18.0538
    FORCOR:  cpu time    0.9850: real time    0.9856
    OFIELD:  cpu time    0.0022: real time    0.0022

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.67867

 E6    (eV) :   -10.0106
 E8    (eV) :    -4.6680
 % E8        : 31.80
    FORVDW:  cpu time    1.8643: real time    1.8662

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   538.48292   538.48292   538.48292
  Ewald   19558.40854 17227.52750 14676.19989  -247.69630    29.93089    59.24334
  Hartree 31467.08779 29050.70556 26684.31336  -229.89712     9.47497    39.26780
  E(xc)   -3541.77066 -3542.29996 -3542.35584     0.19014     0.14109     0.11384
  Local  -61859.70073-57123.33262-52215.30386   473.38131   -37.37933   -97.04646
  n-local -1262.48083 -1260.87430 -1261.55489    -1.41639    -0.78831    -0.56588
  augment   176.11379   177.31432   178.21613     0.24918     0.02353     0.06121
  Kinetic 14927.49521 14937.44547 14946.16385     5.17094    -1.30155    -0.74089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.48351    -4.76280    -4.76238    -0.12594    -0.37704    -0.10876
  -------------------------------------------------------------------------------------
  Total      -1.84748     0.20608    -0.60080    -0.14419    -0.27577     0.22419
  in kB      -0.43711     0.04876    -0.14215    -0.03412    -0.06525     0.05304
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6771.75
      direct lattice vectors                 reciprocal lattice vectors
    18.910700000  0.000000000  0.000000000     0.052880115  0.000015874  0.000019940
    -0.005684463 18.935799147  0.000000000     0.000000000  0.052810024  0.000015306
    -0.007129203 -0.005481065 18.910797862     0.000000000  0.000000000  0.052879842

  length of vectors
    18.910700000 18.935800000 18.910800000     0.052880122  0.052810026  0.052879842


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.139E+01 -.153E+01 0.283E+03   -.174E+01 0.940E+00 -.280E+03   0.286E+00 0.480E+00 -.203E+01
   0.352E+03 -.817E+02 -.304E+01   -.347E+03 0.803E+02 0.245E+01   -.549E+01 0.130E+01 0.574E+00
   0.796E+00 0.288E+03 0.193E+01   -.120E+01 -.285E+03 -.260E+01   0.334E+00 -.204E+01 0.539E+00
   0.107E+03 -.119E+01 -.941E+01   -.106E+03 0.112E+01 0.985E+01   -.144E+01 0.876E-01 -.550E+00
   -.106E+03 -.146E+01 -.946E+01   0.105E+03 0.137E+01 0.981E+01   0.143E+01 0.110E+00 -.438E+00
   -.109E+02 -.121E+03 -.139E+01   0.111E+02 0.120E+03 0.131E+01   -.255E+00 0.161E+01 0.892E-01
   -.104E+01 -.759E+01 0.109E+03   0.977E+00 0.803E+01 -.108E+03   0.738E-01 -.561E+00 -.146E+01
   -.112E+01 -.735E+01 -.109E+03   0.108E+01 0.768E+01 0.107E+03   0.507E-01 -.400E+00 0.143E+01
   -.576E+00 0.108E+03 -.883E+01   0.500E+00 -.107E+03 0.931E+01   0.911E-01 -.147E+01 -.606E+00
   -.130E+01 -.108E+03 -.959E+01   0.123E+01 0.107E+03 0.993E+01   0.967E-01 0.143E+01 -.419E+00
   0.105E+03 -.621E+01 -.134E+01   -.104E+03 0.661E+01 0.122E+01   -.145E+01 -.512E+00 0.142E+00
   -.105E+03 -.665E+01 -.126E+01   0.104E+03 0.699E+01 0.117E+01   0.145E+01 -.415E+00 0.116E+00
   -.109E+02 -.155E+02 -.124E+03   0.112E+02 0.156E+02 0.123E+03   -.358E+00 -.671E-01 0.161E+01
   -.130E+02 -.173E+02 0.126E+03   0.134E+02 0.173E+02 -.124E+03   -.503E+00 0.117E-01 -.165E+01
   -.104E+02 0.311E+03 -.437E+01   0.122E+02 -.315E+03 0.425E+01   -.196E+01 0.466E+01 0.137E+00
   -.414E+02 0.503E+02 -.483E+02   0.462E+02 -.528E+02 0.507E+02   -.482E+01 0.246E+01 -.249E+01
   0.412E+02 -.472E+02 0.507E+02   -.461E+02 0.497E+02 -.532E+02   0.482E+01 -.246E+01 0.251E+01
   0.403E+02 -.491E+02 -.492E+02   -.451E+02 0.516E+02 0.516E+02   0.479E+01 -.250E+01 -.249E+01
   -.434E+02 0.467E+02 0.478E+02   0.483E+02 -.491E+02 -.503E+02   -.489E+01 0.240E+01 0.244E+01
   0.437E+02 0.478E+02 0.485E+02   -.485E+02 -.502E+02 -.510E+02   0.486E+01 0.245E+01 0.245E+01
   -.407E+02 -.483E+02 -.484E+02   0.456E+02 0.507E+02 0.509E+02   -.485E+01 -.243E+01 -.244E+01
   -.412E+02 -.467E+02 0.506E+02   0.460E+02 0.492E+02 -.530E+02   -.485E+01 -.242E+01 0.247E+01
   0.423E+02 0.498E+02 -.475E+02   -.472E+02 -.523E+02 0.500E+02   0.484E+01 0.247E+01 -.246E+01
   -.433E+02 -.425E+02 0.512E+02   0.457E+02 0.474E+02 -.537E+02   -.235E+01 -.490E+01 0.243E+01
   0.493E+02 0.398E+02 -.482E+02   -.518E+02 -.446E+02 0.507E+02   0.252E+01 0.480E+01 -.248E+01
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   -.134E+03 0.373E+03 0.242E+01   0.145E+03 -.405E+03 0.161E+02   -.111E+02 0.319E+02 -.186E+02
   -.616E+02 -.388E+03 -.630E+02   0.739E+02 0.419E+03 0.831E+02   -.122E+02 -.305E+02 -.201E+02
   0.130E+03 0.397E+03 0.516E+01   -.143E+03 -.428E+03 -.251E+02   0.127E+02 0.312E+02 0.199E+02
   -.131E+03 0.373E+03 0.270E+01   0.143E+03 -.405E+03 -.216E+02   -.113E+02 0.316E+02 0.190E+02
   0.329E+02 -.433E+03 -.249E+02   -.422E+02 0.466E+03 0.419E+02   0.935E+01 -.335E+02 -.170E+02
   -.535E+02 0.405E+02 0.412E+03   0.729E+02 -.517E+02 -.443E+03   -.194E+02 0.111E+02 0.313E+02
   0.713E+02 -.453E+02 -.386E+03   -.911E+02 0.571E+02 0.417E+03   0.199E+02 -.118E+02 -.309E+02
   0.573E+02 0.422E+02 -.398E+03   -.773E+02 -.538E+02 0.429E+03   0.201E+02 0.116E+02 -.307E+02
   -.736E+02 -.557E+02 0.388E+03   0.930E+02 0.672E+02 -.419E+03   -.194E+02 -.116E+02 0.313E+02
   -.735E+02 -.509E+02 -.382E+03   0.935E+02 0.631E+02 0.413E+03   -.200E+02 -.122E+02 -.306E+02
   0.660E+02 0.543E+02 0.396E+03   -.865E+02 -.664E+02 -.426E+03   0.206E+02 0.121E+02 0.300E+02
   0.711E+02 -.465E+02 0.394E+03   -.904E+02 0.576E+02 -.425E+03   0.193E+02 -.112E+02 0.315E+02
   -.460E+02 0.313E+02 -.411E+03   0.647E+02 -.418E+02 0.443E+03   -.188E+02 0.105E+02 -.320E+02
   -.701E+02 0.382E+03 -.536E+02   0.895E+02 -.414E+03 0.651E+02   -.194E+02 0.313E+02 -.115E+02
   0.543E+02 -.401E+03 0.374E+02   -.740E+02 0.432E+03 -.488E+02   0.198E+02 -.310E+02 0.114E+02
   0.685E+02 -.382E+03 -.482E+02   -.884E+02 0.412E+03 0.599E+02   0.199E+02 -.309E+02 -.118E+02
   -.565E+02 0.405E+03 0.378E+02   0.763E+02 -.435E+03 -.492E+02   -.198E+02 0.309E+02 0.115E+02
   -.471E+02 -.410E+03 0.299E+02   0.661E+02 0.441E+03 -.405E+02   -.191E+02 -.318E+02 0.106E+02
   0.692E+02 0.388E+03 -.475E+02   -.884E+02 -.419E+03 0.588E+02   0.192E+02 0.315E+02 -.113E+02
   0.662E+02 0.393E+03 0.494E+02   -.866E+02 -.423E+03 -.617E+02   0.204E+02 0.301E+02 0.123E+02
   -.709E+02 -.378E+03 -.523E+02   0.909E+02 0.409E+03 0.642E+02   -.200E+02 -.307E+02 -.119E+02
   0.388E+03 0.549E+02 0.627E+02   -.418E+03 -.670E+02 -.833E+02   0.301E+02 0.121E+02 0.206E+02
   -.363E+03 -.479E+02 -.632E+02   0.394E+03 0.600E+02 0.831E+02   -.307E+02 -.121E+02 -.200E+02
   -.408E+03 0.312E+02 -.399E+02   0.440E+03 -.414E+02 0.584E+02   -.322E+02 0.103E+02 -.186E+02
   0.373E+03 -.401E+02 0.601E+02   -.405E+03 0.512E+02 -.796E+02   0.313E+02 -.111E+02 0.195E+02
   -.367E+03 -.419E+02 0.628E+02   0.398E+03 0.536E+02 -.829E+02   -.309E+02 -.118E+02 0.201E+02
   0.404E+03 0.418E+02 -.491E+02   -.435E+03 -.529E+02 0.685E+02   0.313E+02 0.112E+02 -.195E+02
   0.367E+03 -.492E+02 -.619E+02   -.398E+03 0.606E+02 0.813E+02   0.311E+02 -.114E+02 -.195E+02
   -.395E+03 0.419E+02 0.523E+02   0.426E+03 -.532E+02 -.721E+02   -.310E+02 0.114E+02 0.198E+02
   0.610E+02 -.576E+02 -.447E+03   -.713E+02 0.766E+02 0.479E+03   0.103E+02 -.191E+02 -.320E+02
   -.556E+02 0.510E+02 0.403E+03   0.667E+02 -.702E+02 -.435E+03   -.111E+02 0.192E+02 0.315E+02
   0.826E+02 0.571E+02 0.393E+03   -.957E+02 -.785E+02 -.422E+03   0.131E+02 0.215E+02 0.291E+02
   -.815E+02 -.841E+02 -.411E+03   0.934E+02 0.104E+03 0.441E+03   -.119E+02 -.199E+02 -.308E+02
   -.924E+02 -.889E+02 0.413E+03   0.104E+03 0.109E+03 -.444E+03   -.120E+02 -.198E+02 0.309E+02
   0.601E+02 0.460E+02 -.404E+03   -.722E+02 -.665E+02 0.434E+03   0.121E+02 0.205E+02 -.303E+02
   -.567E+02 0.547E+02 -.392E+03   0.686E+02 -.748E+02 0.423E+03   -.119E+02 0.201E+02 -.307E+02
   0.630E+02 -.566E+02 0.459E+03   -.733E+02 0.755E+02 -.491E+03   0.104E+02 -.189E+02 0.322E+02
   0.378E+00 0.323E+00 -.666E+02   -.392E+00 -.321E+00 0.669E+02   0.123E-01 -.808E-02 -.395E+00
   -.124E+03 -.109E+03 -.362E+01   0.125E+03 0.108E+03 0.363E+01   -.987E+00 0.264E+00 -.925E-02
   -.748E+00 -.578E+02 0.325E+00   0.756E+00 0.581E+02 -.337E+00   -.158E-01 -.388E+00 0.376E-02
   0.404E+02 0.621E+03 -.438E+01   -.742E+02 -.628E+03 0.484E+01   0.337E+02 0.697E+01 -.459E+00
 -----------------------------------------------------------------------------------------------
   -.122E+02 -.644E+01 0.117E+02   -.924E-12 0.455E-12 -.141E-11   0.122E+02 0.644E+01 -.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.75875     18.76741      5.70734         0.002497     -0.002884      0.002638
      6.94666     18.46967     18.77174         0.001813     -0.018736     -0.007703
     18.75938      5.69458     18.72960         0.003637     -0.003244     -0.004255
     16.33138      0.01216      9.53998         0.003344     -0.000086     -0.000682
      2.55096      0.01154      9.52697         0.002552      0.003111     -0.000218
      9.48556      2.59419      0.04468         0.007386     -0.002355      0.002427
     -0.00104      9.52579     16.38851        -0.000530      0.002115     -0.001545
      0.00692      9.51299      2.60223         0.001303      0.002035     -0.000709
     18.88835     16.38801      9.53010        -0.000140     -0.002684      0.001009
     -0.00304      2.57263      9.53169         0.001132     -0.001509      0.000677
     16.35727      9.52190      0.04137         0.001970      0.003507      0.001111
      2.57426      9.52020      0.03907         0.000390      0.002924      0.001665
      9.48957      0.01817      2.56083         0.000729      0.001404     -0.013374
      9.49035      0.02015     16.41499         0.000207      0.004320      0.008798
      9.49810     15.98775      0.02368         0.000322      0.016674     -0.000877
     16.88463     13.89853      5.10045        -0.014311      0.004983     -0.006406
      1.98971      5.05079     13.91995         0.004751     -0.000197     -0.000011
      1.90077      4.96664      4.98474         0.004990     -0.002245     -0.004573
     16.86414     13.87826     13.88153        -0.013953      0.006176      0.008735
      2.03523     13.86389     13.86486         0.010522      0.006985      0.008151
     16.99203      4.99902      5.02601        -0.004868     -0.003439     -0.005153
     16.88318      5.10133     13.87273        -0.006511     -0.006340      0.007175
      1.97002     13.95016      5.04476         0.010389     -0.000830     -0.000819
      5.05581     16.94292     13.88474         0.004757     -0.009152      0.004312
     13.90313      1.98309      5.05548         0.001352      0.005528     -0.003480
      4.94824      1.90960      4.98823        -0.005964      0.007360     -0.002263
     13.81892     16.93389     13.90571         0.001394     -0.013572      0.012726
     13.82558      2.06003     13.87180        -0.000799      0.004463     -0.000185
      5.00178     17.02453      5.00929        -0.000284     -0.008402     -0.010905
     13.83990     16.96091      5.05277        -0.001637     -0.010563     -0.012632
      5.02779      1.99055     13.92974        -0.008301      0.002454      0.003880
     13.83750      5.09823     16.93469        -0.005383     -0.003367     -0.005017
      5.03085     13.91708      2.00810        -0.003994      0.000364      0.001445
      4.96357      4.96606      1.94284        -0.002637      0.001693      0.000868
     13.83285     13.86845     16.94905         0.004817      0.004151     -0.005779
     13.86349     13.88295      2.02466        -0.000169      0.002796      0.004274
      5.00507      5.01385     17.01070        -0.005422     -0.002739     -0.003911
      5.06459     13.88284     16.93538         0.000226     -0.005658     -0.005721
     13.90536      5.03304      2.00673         0.002032     -0.002742      0.005526
     10.58916     13.87011      0.02768        -0.023097     -0.016903     -0.004666
     16.00146     14.34519      4.64388        -0.002429     -0.002156     -0.005569
      2.87081      4.59881     14.37462        -0.001197      0.000070     -0.001614
      2.78100      4.51117      4.53131        -0.007760      0.004068      0.000289
     15.97225     14.31743     14.32798        -0.003249      0.005123      0.001529
      2.92153     14.31238     14.31326        -0.002508      0.000580     -0.002448
     16.10027      4.55698      4.58204         0.005873      0.001930      0.001956
     15.99459      4.65739     14.32090         0.004789     -0.002019     -0.003188
      2.85561     14.39744      4.59384         0.003839      0.002783      0.002311
      4.62183     16.04572     14.32523         0.003529     -0.005238     -0.003171
     14.36000      2.86176      4.60097        -0.000223     -0.000557      0.001087
      4.49671      2.79196      4.53514         0.000375     -0.001769     -0.001159
     14.25877     16.03756     14.34247         0.000442      0.000815     -0.002311
     14.27059      2.94908     14.31725        -0.006061     -0.005648     -0.003850
      4.56094     16.12876      4.57176         0.007667      0.004096      0.001333
     14.28835     16.06897      4.61551        -0.003539     -0.002434      0.001428
      4.58094      2.87696     14.37906        -0.000248     -0.002183      0.003642
     14.27992      4.65536     16.04298        -0.002920     -0.002410     -0.003289
      4.57769     14.37826      2.88522         0.005199      0.001443      0.000152
      4.50537      4.51293      2.82147        -0.002077     -0.001605     -0.001620
     14.26673     14.31256     16.05408        -0.000505      0.002247     -0.001707
     14.29824     14.33482      2.91544        -0.003205     -0.006748     -0.003894
      4.56590      4.57696     16.11421         0.000073      0.002409      0.003718
      4.62389     14.32405     16.04204         0.003134     -0.002666     -0.006541
     14.36159      4.57849      2.88578        -0.000947      0.003006     -0.003274
     16.02287     16.10009      6.39313         0.002788      0.003385      0.005660
      2.86765      2.88082     12.58584         0.000439      0.000293      0.001977
      2.76649      2.78456      6.31308        -0.002117      0.000535      0.000255
     16.00240     16.06818     12.57653         0.006241      0.002623     -0.005506
      2.88196     16.05845     12.55524        -0.000087      0.001219     -0.005298
     16.11154      2.82096      6.35278         0.006072      0.001247      0.000216
     16.01292      2.91709     12.55595         0.000067     -0.004296     -0.000580
      2.81152     16.15321      6.34050         0.004014      0.006089      0.004832
      6.37142     16.07361     16.08961         0.006885     -0.006848      0.008016
     12.56238      2.87219      2.89515        -0.007041     -0.001310     -0.004111
      6.28062      2.78249      2.81177         0.006559     -0.003106     -0.005671
     12.51404     16.05890     16.10622        -0.002741      0.003581      0.006314
     12.50407      2.92387     16.05556        -0.011204     -0.005929     -0.001444
      6.32790     16.12748      2.81951         0.003217     -0.000195     -0.004504
     12.53164     16.07404      2.86281        -0.004828      0.001965      0.003718
      6.30988      2.81695     16.15662         0.000682     -0.005728      0.003615
     16.03494      6.40693     16.07674        -0.000922      0.003339      0.002721
      2.85868     12.59125      2.89458         0.001202     -0.008080     -0.006219
      2.78041      6.29699      2.80844        -0.005888      0.011727     -0.005485
     16.01745     12.56087     16.07709         0.004598     -0.005285      0.005015
     16.03207     12.56277      2.91993        -0.000850     -0.004852     -0.005984
      2.82812      6.34722     16.13445        -0.003809      0.008829      0.004712
      2.89175     12.55171     16.06010        -0.002583     -0.004821      0.000708
     16.11721      6.33078      2.84907         0.002039      0.003765     -0.003013
     15.42772     15.49723      5.19935        -0.002287      0.010999      0.008286
      3.44903      3.46122     13.79524        -0.006840     -0.006315     -0.011687
      3.35132      3.36579      5.10399        -0.007430     -0.005609      0.014607
     15.39821     15.46375     13.76256        -0.000920      0.006733     -0.005287
      3.48649     15.46200     13.74553         0.000904      0.004806     -0.004114
     15.51859      3.41930      5.15778         0.001711     -0.005664      0.008249
     15.41576      3.51849     13.74598         0.004277     -0.002259     -0.009717
      3.41787     15.55535      5.14890        -0.004590      0.002679      0.006891
      5.18949     15.47271     15.47168         0.019025      0.002284      0.014010
     13.77926      3.44403      3.46707        -0.009633     -0.005795     -0.006908
      5.07381      3.36736      3.39510         0.008498     -0.006521     -0.002852
     13.69361     15.45951     15.48862        -0.011728      0.005949      0.012224
     13.70047      3.51885     15.46275        -0.011381     -0.002139      0.004647
      5.13781     15.53863      3.43722         0.013933      0.001346     -0.011479
     13.72312     15.48474      3.47226        -0.017631      0.018623     -0.001740
      5.13690      3.43401     15.53828         0.005448     -0.011640      0.002364
     15.42665      5.22277     15.47043         0.001394      0.009791      0.006475
      3.43788     13.80605      3.46516        -0.002146     -0.014409     -0.010505
      3.35926      5.08511      3.39033        -0.008567      0.013063     -0.001872
     15.40644     13.74305     15.47412         0.006559     -0.013886      0.010047
     15.43487     13.76328      3.50197         0.007740     -0.012096     -0.002792
      3.43015      5.15681     15.53238        -0.006986      0.009931      0.003042
      3.48915     13.74383     15.46115        -0.000986     -0.012307      0.010181
     15.52044      5.13487      3.44438         0.004141      0.011999     -0.008315
     16.36950     17.40134      8.03764         0.001638     -0.005956     -0.009057
      2.53388      1.59568     10.93639         0.002098      0.004136      0.006247
      2.45276      1.52194      7.99010         0.002053      0.005537     -0.008694
     16.37326     17.38807     10.96189         0.000609     -0.004767      0.010127
      2.51123     17.37438     10.93740         0.004476     -0.004385      0.009444
     16.45602      1.51636      7.99308         0.001031      0.007006     -0.009274
     16.36276      1.60825     10.92872         0.002886      0.005994      0.007402
      2.47697     17.42155      8.01063         0.007604     -0.005753     -0.008535
      7.96483     16.43880     17.44770        -0.005301     -0.005047     -0.004670
     10.89740      2.56307      1.62517         0.006187      0.001832      0.005502
      7.95077      2.47392      1.54278        -0.007405      0.003268      0.009126
     10.89400     16.41581     17.42271         0.004280     -0.005893      0.000159
     10.87803      2.57180     17.36743         0.002089      0.002473     -0.006854
      7.93232     16.47637      1.47184        -0.006106      0.005381      0.003705
     10.89001     16.41030      1.56916         0.002207     -0.005830      0.005696
      7.94706      2.48253     17.46304        -0.008730      0.000255     -0.003569
     17.35630      8.03164     16.44306        -0.006026     -0.008268     -0.002073
      1.58272     10.93113      2.57983         0.004882      0.005258      0.000081
      1.51954      7.97658      2.49851         0.006537     -0.005080      0.003516
     17.34658     10.95318     16.44492        -0.000786      0.006846     -0.002390
     17.34293     10.93457      2.57939        -0.002670      0.007549      0.001889
      1.50728      7.97200     16.50428         0.008991     -0.004163     -0.003547
      1.59169     10.91731     16.41213         0.002860      0.006020     -0.000771
     17.38783      8.00144      2.53306        -0.004481     -0.005957      0.000944
     17.32247     16.43072     10.95901         0.000036     -0.004374      0.007420
      1.50477      2.47962      7.99242         0.007567      0.000466     -0.007979
      1.57836      2.54757     10.93973         0.007514     -0.000775      0.005676
     17.33363     16.45795      8.02851        -0.001109     -0.004411     -0.006863
     17.38195      2.49516      8.02088        -0.005765      0.002171     -0.010980
      1.57290     16.40584     10.92583         0.007391     -0.002157      0.005433
      1.49066     16.50282      7.97068         0.011334     -0.001754     -0.004879
     17.33247      2.54513     10.94220        -0.003188      0.001391      0.007954
     16.47160      7.96992      1.54469         0.000864     -0.006007      0.006647
      2.53083     10.93479     17.38008        -0.001115      0.009637     -0.006119
      2.49890      8.00737     17.41722         0.000014     -0.008394     -0.008827
     16.37813     10.91410      1.63739        -0.001782      0.010210      0.005269
      2.53473     10.92925      1.62394         0.002994      0.009828      0.006077
     16.40326      8.03083     17.39767         0.000015     -0.007241     -0.008782
     16.39525     10.95031     17.39992         0.000684      0.009188     -0.005836
      2.47732      7.97974      1.55000        -0.001948     -0.008675      0.006977
      7.97781     17.41796      2.44723        -0.002080     -0.001274      0.007691
     10.85615      1.63567     16.39504         0.004865      0.009561     -0.001820
      7.87392      1.44856     16.59683        -0.007818      0.005633     -0.000364
     10.89734     17.38149      2.50527         0.007065     -0.011447     -0.000727
     10.90583     17.39332     16.49054         0.009477     -0.012155      0.008150
      7.93045      1.49410      2.47023        -0.010609      0.002703      0.002504
     10.89847      1.60284      2.57346         0.006935      0.009920      0.000734
      8.00804     17.38211     16.47100        -0.003696      0.000210      0.000383
     15.54114     17.20091      7.01999         0.015650     -0.006139      0.009251
      3.35199      1.78467     11.95861        -0.011960      0.003031     -0.009201
      3.25108      1.68863      6.94372        -0.011308      0.004801      0.008398
     15.53632     17.18163     11.96574         0.012865     -0.003390     -0.007225
      3.34092     17.17698     11.94858        -0.007993     -0.002201     -0.006403
     15.65293      1.69553      6.95054         0.010935      0.001782      0.008850
     15.52580      1.82102     11.93063         0.013202      0.004067     -0.009674
      3.31185     17.22582      6.99930        -0.009046     -0.005072      0.007625
      6.94510     15.61923     17.22911         0.015516      0.018590     -0.001835
     11.93009      3.36789      1.80740        -0.011269     -0.010839      0.003709
      6.92565      3.28886      1.73452         0.011439     -0.010042      0.007010
     11.88929     15.57180     17.20071        -0.017581      0.018291      0.001738
     11.90055      3.38709     17.17440        -0.014515     -0.009707     -0.005522
      6.90345     15.66542      1.68513         0.010777      0.023749     -0.004119
     11.90209     15.58171      1.77348        -0.021392      0.015231      0.001333
      6.98025      3.34626     17.20935         0.006287     -0.014312      0.000678
     17.14966      7.02004     15.60860        -0.005080      0.007426      0.011125
      1.76593     11.96399      3.38620         0.005132     -0.013212     -0.013921
      1.68531      6.92818      3.29440         0.005836      0.013034     -0.010810
     17.13068     11.95314     15.60591        -0.006425     -0.010377      0.017091
     17.14629     11.95909      3.39333        -0.006971     -0.011032     -0.017687
      1.68854      6.93359     15.69450         0.005595      0.012172      0.008251
      1.79756     11.92111     15.57526         0.005029     -0.012019      0.013991
     17.18920      6.98356      3.35854        -0.002546      0.011786     -0.013794
     17.11073     15.59353     11.96150        -0.005517      0.016636     -0.010859
      1.67706      3.27871      6.94770         0.004975     -0.011528      0.010514
      1.76751      3.36294     11.96412         0.002965     -0.012184     -0.010030
     17.14065     15.63607      7.00377        -0.003956      0.011557      0.010414
     17.18999      3.32060      7.00176        -0.004628     -0.010722      0.007932
      1.78475     15.57127     11.93064         0.008582      0.013683     -0.012872
      1.67527     15.70192      6.92607         0.007805      0.009714      0.012486
     17.13363      3.37507     11.95290        -0.003285     -0.012064     -0.006781
     15.66886      6.92569      1.71789         0.012973      0.011863      0.003983
      3.35489     11.94986     17.17978        -0.009508     -0.008616     -0.002687
      3.33404      6.99925     17.20912        -0.011753      0.007658     -0.002625
     15.54678     11.92459      1.83056         0.012136     -0.007275      0.006807
      3.34388     11.95995      1.80141        -0.007957     -0.009005      0.005176
     15.56870      7.01957     17.19222         0.011541      0.009125     -0.004085
     15.55233     11.94827     17.19037         0.016128     -0.006802     -0.007974
      3.27513      6.93366      1.72031        -0.015341      0.008419      0.002950
      6.98289     17.21610      3.29547         0.017661     -0.003543     -0.011853
     11.86630      1.83661     15.56381        -0.011829      0.004717      0.008747
      6.84864      1.63828     15.77047         0.009121      0.001360      0.014117
     11.91355     17.18953      3.32534        -0.005075     -0.000437     -0.008481
     11.90646     17.18815     15.65759        -0.002280      0.005871      0.011318
      6.88907      1.66619      3.27409         0.007147      0.000165     -0.012970
     11.93341      1.77694      3.37909        -0.008953      0.006505     -0.009107
      7.01971     17.16880     15.61655         0.010288      0.002588      0.019002
     18.89990      0.01135      9.51378         0.002077      0.000578      0.000691
      9.57206      0.03816      0.03652        -0.002978     -0.000065      0.001320
      0.00963      9.50168      0.04403        -0.002443     -0.000000     -0.000806
      9.66465     14.19293      0.03687        -0.024446     -0.012767      0.002634
 -----------------------------------------------------------------------------------
    total drift:                                0.003486      0.002719     -0.003190


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1594.07780145 eV

  energy  without entropy=    -1594.07780145  energy(sigma->0) =    -1594.07780145
 


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


    POTLOK:  cpu time    0.9176: real time    0.9303


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


 stress matrix after NEB project (eV)
     -1.84748     -0.14419      0.22419
     -0.14419      0.20608     -0.27577
      0.22419     -0.27577     -0.60080
  FORCES: max atom, RMS     0.029000    0.012550
  FORCE total and by dimension    0.182731    0.024446
  Stress total and by dimension    2.027517    1.847485
 writing wavefunctions
     LOOP+:  cpu time  129.9511: real time  130.3251
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   5.945   0.000   5.947
  2        0.026   5.964   0.000   5.991
  3        0.002   5.945   0.000   5.947
  4        0.142   0.148   0.053   0.343
  5        0.142   0.148   0.053   0.344
  6        0.143   0.151   0.054   0.348
  7        0.142   0.147   0.052   0.341
  8        0.142   0.148   0.052   0.342
  9        0.141   0.146   0.051   0.338
 10        0.143   0.149   0.053   0.344
 11        0.142   0.148   0.053   0.343
 12        0.142   0.148   0.052   0.342
 13        0.142   0.150   0.054   0.345
 14        0.142   0.148   0.053   0.343
 15        0.368   0.500   5.897   6.765
 16        0.637   0.048   0.000   0.685
 17        0.637   0.048   0.000   0.685
 18        0.636   0.048   0.000   0.685
 19        0.637   0.048   0.000   0.685
 20        0.636   0.048   0.000   0.684
 21        0.637   0.048   0.000   0.685
 22        0.637   0.048   0.000   0.685
 23        0.636   0.048   0.000   0.685
 24        0.637   0.048   0.000   0.685
 25        0.637   0.048   0.000   0.685
 26        0.636   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.636   0.048   0.000   0.685
 35        0.638   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.637   0.048   0.000   0.685
 39        0.636   0.048   0.000   0.684
 40        0.602   0.117   0.000   0.720
 41        0.869   1.771   0.000   2.640
 42        0.869   1.771   0.000   2.640
 43        0.869   1.772   0.000   2.640
 44        0.870   1.770   0.000   2.640
 45        0.870   1.770   0.000   2.640
 46        0.869   1.773   0.000   2.641
 47        0.869   1.772   0.000   2.641
 48        0.870   1.771   0.000   2.641
 49        0.869   1.770   0.000   2.639
 50        0.870   1.772   0.000   2.642
 51        0.869   1.772   0.000   2.641
 52        0.869   1.769   0.000   2.638
 53        0.870   1.771   0.000   2.641
 54        0.868   1.769   0.000   2.637
 55        0.868   1.770   0.000   2.639
 56        0.870   1.771   0.000   2.640
 57        0.869   1.772   0.000   2.641
 58        0.870   1.770   0.000   2.640
 59        0.869   1.771   0.000   2.641
 60        0.869   1.772   0.000   2.642
 61        0.870   1.771   0.000   2.641
 62        0.869   1.772   0.000   2.641
 63        0.869   1.772   0.000   2.641
 64        0.869   1.771   0.000   2.641
 65        0.874   1.769   0.000   2.643
 66        0.874   1.776   0.000   2.649
 67        0.874   1.773   0.000   2.647
 68        0.874   1.773   0.000   2.647
 69        0.874   1.774   0.000   2.648
 70        0.875   1.773   0.000   2.647
 71        0.874   1.776   0.000   2.650
 72        0.874   1.769   0.000   2.643
 73        0.875   1.763   0.000   2.638
 74        0.874   1.777   0.000   2.651
 75        0.874   1.774   0.000   2.648
 76        0.874   1.767   0.000   2.641
 77        0.874   1.774   0.000   2.648
 78        0.874   1.766   0.000   2.640
 79        0.873   1.770   0.000   2.643
 80        0.875   1.770   0.000   2.645
 81        0.875   1.768   0.000   2.643
 82        0.874   1.777   0.000   2.650
 83        0.874   1.773   0.000   2.646
 84        0.874   1.774   0.000   2.648
 85        0.874   1.776   0.000   2.649
 86        0.874   1.770   0.000   2.644
 87        0.874   1.775   0.000   2.648
 88        0.874   1.772   0.000   2.646
 89        0.861   1.785   0.000   2.646
 90        0.863   1.784   0.000   2.646
 91        0.862   1.784   0.000   2.646
 92        0.862   1.785   0.000   2.647
 93        0.862   1.784   0.000   2.646
 94        0.862   1.786   0.000   2.648
 95        0.863   1.785   0.000   2.648
 96        0.861   1.784   0.000   2.645
 97        0.861   1.787   0.000   2.648
 98        0.863   1.784   0.000   2.647
 99        0.862   1.784   0.000   2.647
100        0.862   1.786   0.000   2.648
101        0.862   1.785   0.000   2.647
102        0.861   1.784   0.000   2.645
103        0.862   1.784   0.000   2.645
104        0.862   1.786   0.000   2.648
105        0.861   1.787   0.000   2.648
106        0.863   1.784   0.000   2.647
107        0.862   1.784   0.000   2.646
108        0.863   1.786   0.000   2.649
109        0.863   1.784   0.000   2.647
110        0.861   1.785   0.000   2.647
111        0.863   1.785   0.000   2.648
112        0.862   1.785   0.000   2.647
113        1.267   2.572   0.000   3.839
114        1.264   2.582   0.000   3.846
115        1.267   2.573   0.000   3.840
116        1.264   2.585   0.000   3.848
117        1.264   2.584   0.000   3.848
118        1.267   2.572   0.000   3.839
119        1.264   2.584   0.000   3.847
120        1.267   2.574   0.000   3.841
121        1.262   2.564   0.000   3.826
122        1.264   2.582   0.000   3.846
123        1.267   2.576   0.000   3.843
124        1.259   2.571   0.000   3.830
125        1.264   2.582   0.000   3.846
126        1.262   2.562   0.000   3.823
127        1.260   2.569   0.000   3.829
128        1.267   2.577   0.000   3.845
129        1.267   2.573   0.000   3.839
130        1.264   2.581   0.000   3.845
131        1.267   2.573   0.000   3.839
132        1.264   2.584   0.000   3.847
133        1.264   2.582   0.000   3.845
134        1.267   2.570   0.000   3.837
135        1.263   2.583   0.000   3.847
136        1.267   2.574   0.000   3.841
137        1.263   2.583   0.000   3.847
138        1.267   2.573   0.000   3.840
139        1.264   2.582   0.000   3.846
140        1.267   2.571   0.000   3.838
141        1.267   2.575   0.000   3.842
142        1.263   2.583   0.000   3.846
143        1.266   2.569   0.000   3.835
144        1.264   2.584   0.000   3.848
145        1.267   2.571   0.000   3.838
146        1.264   2.583   0.000   3.847
147        1.267   2.574   0.000   3.841
148        1.264   2.583   0.000   3.847
149        1.264   2.582   0.000   3.846
150        1.267   2.574   0.000   3.840
151        1.264   2.585   0.000   3.848
152        1.267   2.572   0.000   3.839
153        1.268   2.570   0.000   3.837
154        1.263   2.583   0.000   3.845
155        1.265   2.574   0.000   3.839
156        1.265   2.581   0.000   3.846
157        1.265   2.581   0.000   3.846
158        1.266   2.576   0.000   3.842
159        1.264   2.581   0.000   3.845
160        1.267   2.570   0.000   3.837
161        1.279   2.562   0.000   3.841
162        1.279   2.566   0.000   3.845
163        1.279   2.564   0.000   3.843
164        1.279   2.566   0.000   3.845
165        1.278   2.567   0.000   3.846
166        1.279   2.563   0.000   3.842
167        1.279   2.566   0.000   3.845
168        1.279   2.564   0.000   3.843
169        1.281   2.560   0.000   3.840
170        1.279   2.567   0.000   3.846
171        1.279   2.566   0.000   3.845
172        1.278   2.569   0.000   3.847
173        1.279   2.567   0.000   3.846
174        1.281   2.559   0.000   3.840
175        1.278   2.568   0.000   3.846
176        1.280   2.565   0.000   3.845
177        1.279   2.562   0.000   3.841
178        1.279   2.566   0.000   3.845
179        1.279   2.564   0.000   3.843
180        1.279   2.566   0.000   3.844
181        1.279   2.566   0.000   3.845
182        1.278   2.562   0.000   3.840
183        1.279   2.566   0.000   3.844
184        1.279   2.564   0.000   3.843
185        1.279   2.565   0.000   3.844
186        1.279   2.564   0.000   3.843
187        1.279   2.566   0.000   3.845
188        1.279   2.562   0.000   3.841
189        1.279   2.565   0.000   3.844
190        1.279   2.565   0.000   3.844
191        1.278   2.562   0.000   3.840
192        1.279   2.567   0.000   3.846
193        1.279   2.563   0.000   3.841
194        1.279   2.566   0.000   3.845
195        1.279   2.564   0.000   3.843
196        1.279   2.566   0.000   3.845
197        1.279   2.566   0.000   3.845
198        1.279   2.563   0.000   3.842
199        1.278   2.567   0.000   3.845
200        1.279   2.564   0.000   3.842
201        1.280   2.561   0.000   3.842
202        1.279   2.565   0.000   3.844
203        1.279   2.561   0.000   3.840
204        1.280   2.564   0.000   3.843
205        1.280   2.562   0.000   3.842
206        1.279   2.564   0.000   3.843
207        1.279   2.566   0.000   3.845
208        1.281   2.559   0.000   3.839
209        1.589   3.626   0.000   5.215
210        1.592   3.621   0.000   5.213
211        1.589   3.626   0.000   5.215
212        1.569   3.485   0.000   5.054
------------------------------------------------
tot      208.811 410.267   6.476 625.554
 


 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   0.001   0.000   0.001
  7       -0.000  -0.000  -0.000  -0.000
  8        0.000   0.000  -0.000  -0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000  -0.000  -0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.018   0.061   3.781   3.860
 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        0.007   0.006   0.000   0.013
 41        0.000   0.002   0.000   0.003
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.005   0.000   0.006
 45        0.000   0.001   0.000   0.001
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.004   0.000   0.004
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.002   0.000   0.003
 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   0.002   0.000   0.002
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.001   0.003   0.000   0.005
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76        0.001   0.007   0.000   0.009
 77        0.000   0.000   0.000   0.000
 78        0.001   0.003   0.000   0.004
 79        0.001   0.006   0.000   0.007
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.001   0.000  -0.001
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.001   0.000  -0.001
 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   0.002   0.000   0.002
101        0.000   0.000   0.000   0.000
102        0.000   0.000   0.000   0.000
103        0.000   0.001   0.000   0.001
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000   0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114        0.000   0.000   0.000   0.000
115        0.000   0.000   0.000   0.000
116        0.000   0.000   0.000   0.000
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119        0.000   0.000   0.000   0.000
120        0.000   0.000   0.000   0.000
121        0.015   0.037   0.000   0.052
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.017   0.054   0.000   0.071
125        0.000   0.000   0.000   0.000
126        0.014   0.036   0.000   0.051
127        0.017   0.050   0.000   0.067
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000   0.000   0.000   0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134        0.000   0.000   0.000   0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000   0.000   0.000   0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141       -0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.001   0.006   0.000   0.007
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.001   0.009   0.000   0.011
157        0.002   0.012   0.000   0.013
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.001   0.006   0.000   0.007
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169        0.002   0.002   0.000   0.004
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172        0.001  -0.002   0.000  -0.001
173        0.000   0.000   0.000   0.000
174        0.002   0.002   0.000   0.004
175        0.001  -0.001   0.000   0.001
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   0.011   0.000   0.011
202        0.000   0.000   0.000   0.000
203        0.000   0.000   0.000   0.000
204        0.000   0.018   0.000   0.019
205        0.001   0.023   0.000   0.024
206        0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.012   0.000   0.012
209       -0.000  -0.000   0.000  -0.000
210        0.002   0.015   0.000   0.017
211        0.000   0.000   0.000   0.000
212        0.011   0.364   0.000   0.376
------------------------------------------------
tot        0.121   0.767   3.781   4.670
 

 total amount of memory used by VASP on root node   192225. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41395. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48576. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      263.557
                            User time (sec):      259.461
                          System time (sec):        4.096
                         Elapsed time (sec):      266.369
  
                   Maximum memory used (kb):      478700.
                   Average memory used (kb):           0.
  
                          Minor page faults:       107950
                          Major page faults:            8
                 Voluntary context switches:         6783
