 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 05 2020 11:42:50) complex          
  
 executed on             LinuxIFC date 2022.02.03  14:31:21
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE B 06Sep2000                   
   VRHFIN =B: s2p1                                                              
   LEXCH  = PE                                                                  
   EATOM  =    71.1703 eV,    5.2309 Ry                                         
                                                                                
   TITEL  = PAW_PBE B 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.700    outmost cutoff radius                                   
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)           
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  535.514                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.732    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.757    radius for radial grids                                 
   RDEPT  =    1.436    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -180.5896   2.0000                                         
     2  0  0.50        -9.4431   2.0000                                         
     2  1  0.50        -3.6068   1.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -9.4430752     23  1.500                                             
     0      0.8675899     23  1.500                                             
     1     -3.6067955     23  1.700                                             
     1      6.1086146     23  1.700                                             
     2     -4.0817478      7  1.700                                             
  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
 
 POTCAR:    PAW_PBE B 06Sep2000                   
   VRHFIN =B: s2p1                                                              
   LEXCH  = PE                                                                  
   EATOM  =    71.1703 eV,    5.2309 Ry                                         
                                                                                
   TITEL  = PAW_PBE B 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.700    outmost cutoff radius                                   
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)           
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  535.514                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.732    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.757    radius for radial grids                                 
   RDEPT  =    1.436    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -180.5896   2.0000                                         
     2  0  0.50        -9.4431   2.0000                                         
     2  1  0.50        -3.6068   1.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -9.4430752     23  1.500                                             
     0      0.8675899     23  1.500                                             
     1     -3.6067955     23  1.700                                             
     1      6.1086146     23  1.700                                             
     2     -4.0817478      7  1.700                                             
  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
 
 POTCAR:    PAW_PBE B 06Sep2000                   
   VRHFIN =B: s2p1                                                              
   LEXCH  = PE                                                                  
   EATOM  =    71.1703 eV,    5.2309 Ry                                         
                                                                                
   TITEL  = PAW_PBE B 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.700    outmost cutoff radius                                   
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)           
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  535.514                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.732    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.757    radius for radial grids                                 
   RDEPT  =    1.436    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -180.5896   2.0000                                         
     2  0  0.50        -9.4431   2.0000                                         
     2  1  0.50        -3.6068   1.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -9.4430752     23  1.500                                             
     0      0.8675899     23  1.500                                             
     1     -3.6067955     23  1.700                                             
     1      6.1086146     23  1.700                                             
     2     -4.0817478      7  1.700                                             
  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
 
 POTCAR:    PAW_PBE B 06Sep2000                   
   VRHFIN =B: s2p1                                                              
   LEXCH  = PE                                                                  
   EATOM  =    71.1703 eV,    5.2309 Ry                                         
                                                                                
   TITEL  = PAW_PBE B 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.700    outmost cutoff radius                                   
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)           
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  535.514                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.732    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.757    radius for radial grids                                 
   RDEPT  =    1.436    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -180.5896   2.0000                                         
     2  0  0.50        -9.4431   2.0000                                         
     2  1  0.50        -3.6068   1.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -9.4430752     23  1.500                                             
     0      0.8675899     23  1.500                                             
     1     -3.6067955     23  1.700                                             
     1      6.1086146     23  1.700                                             
     2     -4.0817478      7  1.700                                             
  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
 
 POTCAR:    PAW_PBE B 06Sep2000                   
   VRHFIN =B: s2p1                                                              
   LEXCH  = PE                                                                  
   EATOM  =    71.1703 eV,    5.2309 Ry                                         
                                                                                
   TITEL  = PAW_PBE B 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.700    outmost cutoff radius                                   
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)           
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  535.514                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.732    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.757    radius for radial grids                                 
   RDEPT  =    1.436    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -180.5896   2.0000                                         
     2  0  0.50        -9.4431   2.0000                                         
     2  1  0.50        -3.6068   1.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -9.4430752     23  1.500                                             
     0      0.8675899     23  1.500                                             
     1     -3.6067955     23  1.700                                             
     1      6.1086146     23  1.700                                             
     2     -4.0817478      7  1.700                                             
  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
 
  PAW_PBE B 06Sep2000                   :
 energy of atom  1       EATOM=  -71.1703
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE B 06Sep2000                   :
 energy of atom  3       EATOM=  -71.1703
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE B 06Sep2000                   :
 energy of atom  5       EATOM=  -71.1703
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE B 06Sep2000                   :
 energy of atom  7       EATOM=  -71.1703
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE B 06Sep2000                   :
 energy of atom  9       EATOM=  -71.1703
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom 10       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
 
 
 POSCAR: B8 O6                                   
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  1.000  0.904  0.839-   4 1.30   2 1.35  14 1.46
   2  0.728  0.962  0.825-   1 1.35  12 1.38
   3  0.168  0.556  0.506-  10 1.33  14 1.50   5 1.71
   4  0.201  0.948  0.032-   1 1.30  11 1.40
   5  0.336  0.372  0.591-   7 1.40   3 1.71   6 1.79   9 2.08
   6  0.195  0.016  0.516-  14 1.47   9 1.77   5 1.79  11 1.88
   7  0.640  0.401  0.537-   5 1.40   9 1.49
   8  0.050  0.564  0.131-  13 1.37  10 1.38  11 1.64
   9  0.590  0.108  0.465-   7 1.49  11 1.64  12 1.71   6 1.77   5 2.08
  10  0.132  0.443  0.262-   3 1.33   8 1.38
  11  0.296  0.877  0.207-   4 1.40   8 1.64   9 1.64   6 1.88
  12  0.692  0.146  0.753-  13 1.37   2 1.38   9 1.71
  13  0.763  0.412  0.941-  12 1.37   8 1.37
  14  0.103  0.819  0.608-   1 1.46   6 1.47   3 1.50
 
  LATTYP: Found a triclinic cell.
 ALAT       =    12.8260659206
 B/A-ratio  =     0.6475198108
 C/A-ratio  =     0.4858817341
 COS(alpha) =     0.0109955670
 COS(beta)  =     0.3775664644
 COS(gamma) =     0.9085816773
  
  Lattice vectors:
  
 A1 = (   8.6500128306,  -8.0520581611,  -4.9849377528)
 A2 = (   6.1943171792,  -5.5261467743,   0.2595194967)
 A3 = (  -1.9627402695,  -2.5535905087,  -5.3351702227)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 generate k-points for:    7    6    6
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    128 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.166667  0.000000      2.000000
  0.142857  0.166667  0.000000      2.000000
  0.285714  0.166667  0.000000      2.000000
  0.428571  0.166667  0.000000      2.000000
 -0.428571  0.166667  0.000000      2.000000
 -0.285714  0.166667  0.000000      2.000000
 -0.142857  0.166667  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.142857  0.333333  0.000000      2.000000
  0.285714  0.333333  0.000000      2.000000
  0.428571  0.333333  0.000000      2.000000
 -0.428571  0.333333  0.000000      2.000000
 -0.285714  0.333333  0.000000      2.000000
 -0.142857  0.333333  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.142857  0.500000  0.000000      2.000000
  0.285714  0.500000  0.000000      2.000000
  0.428571  0.500000  0.000000      2.000000
  0.000000  0.000000  0.166667      2.000000
  0.142857  0.000000  0.166667      2.000000
  0.285714  0.000000  0.166667      2.000000
  0.428571  0.000000  0.166667      2.000000
 -0.428571  0.000000  0.166667      2.000000
 -0.285714  0.000000  0.166667      2.000000
 -0.142857  0.000000  0.166667      2.000000
  0.000000  0.166667  0.166667      2.000000
  0.142857  0.166667  0.166667      2.000000
  0.285714  0.166667  0.166667      2.000000
  0.428571  0.166667  0.166667      2.000000
 -0.428571  0.166667  0.166667      2.000000
 -0.285714  0.166667  0.166667      2.000000
 -0.142857  0.166667  0.166667      2.000000
  0.000000  0.333333  0.166667      2.000000
  0.142857  0.333333  0.166667      2.000000
  0.285714  0.333333  0.166667      2.000000
  0.428571  0.333333  0.166667      2.000000
 -0.428571  0.333333  0.166667      2.000000
 -0.285714  0.333333  0.166667      2.000000
 -0.142857  0.333333  0.166667      2.000000
  0.000000  0.500000  0.166667      2.000000
  0.142857  0.500000  0.166667      2.000000
  0.285714  0.500000  0.166667      2.000000
  0.428571  0.500000  0.166667      2.000000
 -0.428571  0.500000  0.166667      2.000000
 -0.285714  0.500000  0.166667      2.000000
 -0.142857  0.500000  0.166667      2.000000
  0.000000 -0.333333  0.166667      2.000000
  0.142857 -0.333333  0.166667      2.000000
  0.285714 -0.333333  0.166667      2.000000
  0.428571 -0.333333  0.166667      2.000000
 -0.428571 -0.333333  0.166667      2.000000
 -0.285714 -0.333333  0.166667      2.000000
 -0.142857 -0.333333  0.166667      2.000000
  0.000000 -0.166667  0.166667      2.000000
  0.142857 -0.166667  0.166667      2.000000
  0.285714 -0.166667  0.166667      2.000000
  0.428571 -0.166667  0.166667      2.000000
 -0.428571 -0.166667  0.166667      2.000000
 -0.285714 -0.166667  0.166667      2.000000
 -0.142857 -0.166667  0.166667      2.000000
  0.000000  0.000000  0.333333      2.000000
  0.142857  0.000000  0.333333      2.000000
  0.285714  0.000000  0.333333      2.000000
  0.428571  0.000000  0.333333      2.000000
 -0.428571  0.000000  0.333333      2.000000
 -0.285714  0.000000  0.333333      2.000000
 -0.142857  0.000000  0.333333      2.000000
  0.000000  0.166667  0.333333      2.000000
  0.142857  0.166667  0.333333      2.000000
  0.285714  0.166667  0.333333      2.000000
  0.428571  0.166667  0.333333      2.000000
 -0.428571  0.166667  0.333333      2.000000
 -0.285714  0.166667  0.333333      2.000000
 -0.142857  0.166667  0.333333      2.000000
  0.000000  0.333333  0.333333      2.000000
  0.142857  0.333333  0.333333      2.000000
  0.285714  0.333333  0.333333      2.000000
  0.428571  0.333333  0.333333      2.000000
 -0.428571  0.333333  0.333333      2.000000
 -0.285714  0.333333  0.333333      2.000000
 -0.142857  0.333333  0.333333      2.000000
  0.000000  0.500000  0.333333      2.000000
  0.142857  0.500000  0.333333      2.000000
  0.285714  0.500000  0.333333      2.000000
  0.428571  0.500000  0.333333      2.000000
 -0.428571  0.500000  0.333333      2.000000
 -0.285714  0.500000  0.333333      2.000000
 -0.142857  0.500000  0.333333      2.000000
  0.000000 -0.333333  0.333333      2.000000
  0.142857 -0.333333  0.333333      2.000000
  0.285714 -0.333333  0.333333      2.000000
  0.428571 -0.333333  0.333333      2.000000
 -0.428571 -0.333333  0.333333      2.000000
 -0.285714 -0.333333  0.333333      2.000000
 -0.142857 -0.333333  0.333333      2.000000
  0.000000 -0.166667  0.333333      2.000000
  0.142857 -0.166667  0.333333      2.000000
  0.285714 -0.166667  0.333333      2.000000
  0.428571 -0.166667  0.333333      2.000000
 -0.428571 -0.166667  0.333333      2.000000
 -0.285714 -0.166667  0.333333      2.000000
 -0.142857 -0.166667  0.333333      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
  0.000000  0.166667  0.500000      2.000000
  0.142857  0.166667  0.500000      2.000000
  0.285714  0.166667  0.500000      2.000000
  0.428571  0.166667  0.500000      2.000000
 -0.428571  0.166667  0.500000      2.000000
 -0.285714  0.166667  0.500000      2.000000
 -0.142857  0.166667  0.500000      2.000000
  0.000000  0.333333  0.500000      2.000000
  0.142857  0.333333  0.500000      2.000000
  0.285714  0.333333  0.500000      2.000000
  0.428571  0.333333  0.500000      2.000000
 -0.428571  0.333333  0.500000      2.000000
 -0.285714  0.333333  0.500000      2.000000
 -0.142857  0.333333  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.142857  0.500000  0.500000      2.000000
  0.285714  0.500000  0.500000      2.000000
  0.428571  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032062  0.010554  0.009930      2.000000
  0.064124  0.021108  0.019860      2.000000
  0.096186  0.031662  0.029789      2.000000
 -0.000537  0.030351  0.016910      2.000000
  0.031525  0.040905  0.026839      2.000000
  0.063587  0.051459  0.036769      2.000000
  0.095649  0.062013  0.046699      2.000000
 -0.096724 -0.001310 -0.012880      2.000000
 -0.064661  0.009244 -0.002950      2.000000
 -0.032599  0.019798  0.006980      2.000000
 -0.001075  0.060703  0.033819      2.000000
  0.030987  0.071257  0.043749      2.000000
  0.063050  0.081811  0.053679      2.000000
  0.095112  0.092365  0.063609      2.000000
 -0.097261  0.029041  0.004030      2.000000
 -0.065199  0.039595  0.013960      2.000000
 -0.033137  0.050149  0.023890      2.000000
 -0.001612  0.091054  0.050729      1.000000
  0.030450  0.101608  0.060659      2.000000
  0.062512  0.112162  0.070589      2.000000
  0.094574  0.122716  0.080518      2.000000
 -0.000644  0.000740  0.031122      2.000000
  0.031418  0.011294  0.041052      2.000000
  0.063481  0.021848  0.050981      2.000000
  0.095543  0.032402  0.060911      2.000000
 -0.096830 -0.030922  0.001332      2.000000
 -0.064768 -0.020368  0.011262      2.000000
 -0.032706 -0.009814  0.021192      2.000000
 -0.001181  0.031092  0.048031      2.000000
  0.030881  0.041646  0.057961      2.000000
  0.062943  0.052199  0.067891      2.000000
  0.095005  0.062753  0.077821      2.000000
 -0.097367 -0.000570  0.018242      2.000000
 -0.065305  0.009984  0.028172      2.000000
 -0.033243  0.020538  0.038102      2.000000
 -0.001718  0.061443  0.064941      2.000000
  0.030344  0.071997  0.074871      2.000000
  0.062406  0.082551  0.084801      2.000000
  0.094468  0.093105  0.094730      2.000000
 -0.097904  0.029781  0.035152      2.000000
 -0.065842  0.040335  0.045081      2.000000
 -0.033780  0.050889  0.055011      2.000000
 -0.002255  0.091795  0.081851      2.000000
  0.029807  0.102349  0.091781      2.000000
  0.061869  0.112902  0.101710      2.000000
  0.093931  0.123456  0.111640      2.000000
 -0.098442  0.060133  0.052061      2.000000
 -0.066380  0.070687  0.061991      2.000000
 -0.034318  0.081241  0.071921      2.000000
  0.000431 -0.059963 -0.002698      2.000000
  0.032493 -0.049409  0.007232      2.000000
  0.064555 -0.038855  0.017162      2.000000
  0.096617 -0.028301  0.027092      2.000000
 -0.095755 -0.091625 -0.032487      2.000000
 -0.063693 -0.081071 -0.022557      2.000000
 -0.031631 -0.070517 -0.012627      2.000000
 -0.000106 -0.029611  0.014212      2.000000
  0.031956 -0.019057  0.024142      2.000000
  0.064018 -0.008504  0.034072      2.000000
  0.096080  0.002050  0.044001      2.000000
 -0.096293 -0.061273 -0.015577      2.000000
 -0.064230 -0.050719 -0.005648      2.000000
 -0.032168 -0.040165  0.004282      2.000000
 -0.001287  0.001480  0.062243      2.000000
  0.030775  0.012034  0.072173      2.000000
  0.062837  0.022588  0.082103      2.000000
  0.094899  0.033142  0.092033      2.000000
 -0.097473 -0.030181  0.032454      2.000000
 -0.065411 -0.019628  0.042384      2.000000
 -0.033349 -0.009074  0.052314      2.000000
 -0.001824  0.031832  0.079153      2.000000
  0.030238  0.042386  0.089083      2.000000
  0.062300  0.052940  0.099013      2.000000
  0.094362  0.063494  0.108943      2.000000
 -0.098011  0.000170  0.049364      2.000000
 -0.065949  0.010724  0.059294      2.000000
 -0.033887  0.021278  0.069223      2.000000
 -0.002362  0.062183  0.096063      2.000000
  0.029700  0.072737  0.105993      2.000000
  0.061762  0.083291  0.115922      2.000000
  0.093824  0.093845  0.125852      2.000000
 -0.098548  0.030522  0.066273      2.000000
 -0.066486  0.041075  0.076203      2.000000
 -0.034424  0.051629  0.086133      2.000000
 -0.002899  0.092535  0.112972      2.000000
  0.029163  0.103089  0.122902      2.000000
  0.061225  0.113643  0.132832      2.000000
  0.093287  0.124197  0.142762      2.000000
 -0.099085  0.060873  0.083183      2.000000
 -0.067023  0.071427  0.093113      2.000000
 -0.034961  0.081981  0.103043      2.000000
 -0.000213 -0.059223  0.028424      2.000000
  0.031850 -0.048669  0.038354      2.000000
  0.063912 -0.038115  0.048284      2.000000
  0.095974 -0.027561  0.058214      2.000000
 -0.096399 -0.090884 -0.001365      2.000000
 -0.064337 -0.080331  0.008565      2.000000
 -0.032275 -0.069777  0.018494      2.000000
 -0.000750 -0.028871  0.045334      2.000000
  0.031312 -0.018317  0.055264      2.000000
  0.063374 -0.007763  0.065193      2.000000
  0.095436  0.002791  0.075123      2.000000
 -0.096936 -0.060533  0.015544      2.000000
 -0.064874 -0.049979  0.025474      2.000000
 -0.032812 -0.039425  0.035404      2.000000
 -0.001931  0.002220  0.093365      1.000000
  0.030131  0.012774  0.103295      2.000000
  0.062193  0.023328  0.113225      2.000000
  0.094255  0.033882  0.123155      2.000000
 -0.002468  0.032572  0.110275      2.000000
  0.029594  0.043126  0.120205      2.000000
  0.061656  0.053680  0.130135      2.000000
  0.093718  0.064234  0.140064      2.000000
 -0.098654  0.000910  0.080486      2.000000
 -0.066592  0.011464  0.090415      2.000000
 -0.034530  0.022018  0.100345      2.000000
 -0.003005  0.062923  0.127185      2.000000
  0.029057  0.073477  0.137114      2.000000
  0.061119  0.084031  0.147044      2.000000
  0.093181  0.094585  0.156974      2.000000
 -0.099192  0.031262  0.097395      2.000000
 -0.067130  0.041816  0.107325      2.000000
 -0.035067  0.052370  0.117255      2.000000
 -0.003543  0.093275  0.144094      1.000000
  0.028519  0.103829  0.154024      2.000000
  0.060582  0.114383  0.163954      2.000000
  0.092644  0.124937  0.173884      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    128   k-points in BZ     NKDIM =    128   number of bands    NBANDS=     40
   number of dos      NEDOS =    301   number of ions     NIONS =     14
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6168
   dimension x,y,z NGX =    30 NGY =   40 NGZ =   42
   dimension x,y,z NGXF=    60 NGYF=   80 NGZF=   84
   support grid    NGXF=    60 NGYF=   80 NGZF=   84
   ions per type =               1   1   1   1   2   1   2   1   2   2

   NGX,Y,Z   is equivalent  to a cutoff of  11.29, 11.40, 11.19 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.57, 22.80, 22.38 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  B8 O6                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  400.0 eV  29.40 Ry    5.42 a.u.   7.21  9.51 10.18*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   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
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.446E-27a.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 =  10.81 16.00 10.81 16.00 10.81 16.00 10.81 16.00
   POMASS =  10.81 16.00
  Ionic Valenz
   ZVAL   =   3.00  6.00  3.00  6.00  3.00  6.00  3.00  6.00
   ZVAL   =   3.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   VCA    =   1.00  1.00
   NELECT =      60.0000    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 =     2;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.63E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       9.41        63.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.259758  2.380597 21.592304  1.586990
  Thomas-Fermi vector in A             =   2.393301
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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     =    --    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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 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           10
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 2 SIGMA  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :      131.68
      direct lattice vectors                 reciprocal lattice vectors
     4.418435921  0.027679122  0.090712973     0.224434578  0.073877482  0.069508631
    -1.775881258  5.553825896 -0.168806523    -0.003223805  0.182109000  0.101457996
    -0.679814393 -3.027914509  5.413263773    -0.003861502  0.004440859  0.186730497

  length of vectors
     4.419453695  5.833286550  6.239698595     0.246292939  0.208489342  0.186823208


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.004
   0.03206208  0.01055393  0.00992980       0.008
   0.06412417  0.02110785  0.01985961       0.008
   0.09618625  0.03166178  0.02978941       0.008
  -0.00053730  0.03035150  0.01690967       0.008
   0.03152478  0.04090543  0.02683947       0.008
   0.06358686  0.05145935  0.03676927       0.008
   0.09564895  0.06201328  0.04669908       0.008
  -0.09672355 -0.00131028 -0.01287975       0.008
  -0.06466147  0.00924365 -0.00294994       0.008
  -0.03259938  0.01979757  0.00697986       0.008
  -0.00107460  0.06070300  0.03381933       0.008
   0.03098748  0.07125693  0.04374914       0.008
   0.06304956  0.08181085  0.05367894       0.008
   0.09511165  0.09236478  0.06360875       0.008
  -0.09726085  0.02904122  0.00402992       0.008
  -0.06519877  0.03959515  0.01395972       0.008
  -0.03313668  0.05014907  0.02388953       0.008
  -0.00161190  0.09105450  0.05072900       0.004
   0.03045018  0.10160843  0.06065880       0.008
   0.06251226  0.11216235  0.07058861       0.008
   0.09457435  0.12271628  0.08051841       0.008
  -0.00064358  0.00074014  0.03112175       0.008
   0.03141850  0.01129407  0.04105155       0.008
   0.06348058  0.02184800  0.05098136       0.008
   0.09554266  0.03240192  0.06091116       0.008
  -0.09682983 -0.03092163  0.00133234       0.008
  -0.06476775 -0.02036771  0.01126214       0.008
  -0.03270567 -0.00981378  0.02119195       0.008
  -0.00118088  0.03109164  0.04803142       0.008
   0.03088120  0.04164557  0.05796122       0.008
   0.06294328  0.05219950  0.06789102       0.008
   0.09500536  0.06275342  0.07782083       0.008
  -0.09736713 -0.00057013  0.01824200       0.008
  -0.06530505  0.00998379  0.02817181       0.008
  -0.03324297  0.02053772  0.03810161       0.008
  -0.00171819  0.06144314  0.06494108       0.008
   0.03034390  0.07199707  0.07487089       0.008
   0.06240598  0.08255099  0.08480069       0.008
   0.09446806  0.09310492  0.09473049       0.008
  -0.09790443  0.02978137  0.03515167       0.008
  -0.06584235  0.04033529  0.04508147       0.008
  -0.03378027  0.05088922  0.05501128       0.008
  -0.00225549  0.09179464  0.08185075       0.008
   0.02980660  0.10234857  0.09178055       0.008
   0.06186868  0.11290249  0.10171036       0.008
   0.09393076  0.12345642  0.11164016       0.008
  -0.09844173  0.06013287  0.05206133       0.008
  -0.06637965  0.07068679  0.06199114       0.008
  -0.03431757  0.08124072  0.07192094       0.008
   0.00043102 -0.05996286 -0.00269758       0.008
   0.03249310 -0.04940893  0.00723222       0.008
   0.06455518 -0.03885500  0.01716203       0.008
   0.09661727 -0.02830108  0.02709183       0.008
  -0.09575523 -0.09162463 -0.03248700       0.008
  -0.06369315 -0.08107071 -0.02255719       0.008
  -0.03163106 -0.07051678 -0.01262739       0.008
  -0.00010628 -0.02961136  0.01421208       0.008
   0.03195580 -0.01905743  0.02414189       0.008
   0.06401788 -0.00850350  0.03407169       0.008
   0.09607996  0.00205042  0.04400150       0.008
  -0.09629253 -0.06127313 -0.01557733       0.008
  -0.06423045 -0.05071921 -0.00564753       0.008
  -0.03216837 -0.04016528  0.00428228       0.008
  -0.00128717  0.00148029  0.06224350       0.008
   0.03077492  0.01203421  0.07217330       0.008
   0.06283700  0.02258814  0.08210311       0.008
   0.09489908  0.03314206  0.09203291       0.008
  -0.09747341 -0.03018149  0.03245409       0.008
  -0.06541133 -0.01962757  0.04238389       0.008
  -0.03334925 -0.00907364  0.05231369       0.008
  -0.00182447  0.03183179  0.07915317       0.008
   0.03023761  0.04238571  0.08908297       0.008
   0.06229970  0.05293964  0.09901277       0.008
   0.09436178  0.06349356  0.10894258       0.008
  -0.09801072  0.00017001  0.04936375       0.008
  -0.06594863  0.01072393  0.05929356       0.008
  -0.03388655  0.02127786  0.06922336       0.008
  -0.00236177  0.06218329  0.09606283       0.008
   0.02970031  0.07273721  0.10599264       0.008
   0.06176240  0.08329114  0.11592244       0.008
   0.09382448  0.09384506  0.12585224       0.008
  -0.09854802  0.03052151  0.06627342       0.008
  -0.06648593  0.04107543  0.07620322       0.008
  -0.03442385  0.05162936  0.08613303       0.008
  -0.00289907  0.09253479  0.11297250       0.008
   0.02916301  0.10308871  0.12290230       0.008
   0.06122510  0.11364264  0.13283211       0.008
   0.09328718  0.12419656  0.14276191       0.008
  -0.09908532  0.06087301  0.08318308       0.008
  -0.06702323  0.07142693  0.09311289       0.008
  -0.03496115  0.08198086  0.10304269       0.008
  -0.00021257 -0.05922271  0.02842417       0.008
   0.03184952 -0.04866879  0.03835397       0.008
   0.06391160 -0.03811486  0.04828378       0.008
   0.09597368 -0.02756094  0.05821358       0.008
  -0.09639881 -0.09088449 -0.00136525       0.008
  -0.06433673 -0.08033057  0.00856456       0.008
  -0.03227465 -0.06977664  0.01849436       0.008
  -0.00074987 -0.02887121  0.04533383       0.008
   0.03131222 -0.01831729  0.05526364       0.008
   0.06337430 -0.00776336  0.06519344       0.008
   0.09543638  0.00279056  0.07512325       0.008
  -0.09693611 -0.06053299  0.01554442       0.008
  -0.06487403 -0.04997907  0.02547422       0.008
  -0.03281195 -0.03942514  0.03540403       0.008
  -0.00193075  0.00222043  0.09336525       0.004
   0.03013133  0.01277436  0.10329505       0.008
   0.06219341  0.02332828  0.11322486       0.008
   0.09425550  0.03388221  0.12315466       0.008
  -0.00246805  0.03257193  0.11027491       0.008
   0.02959403  0.04312586  0.12020472       0.008
   0.06165611  0.05367978  0.13013452       0.008
   0.09371820  0.06423371  0.14006433       0.008
  -0.09865430  0.00091015  0.08048550       0.008
  -0.06659222  0.01146408  0.09041531       0.008
  -0.03453013  0.02201800  0.10034511       0.008
  -0.00300535  0.06292343  0.12718458       0.008
   0.02905673  0.07347736  0.13711439       0.008
   0.06111881  0.08403128  0.14704419       0.008
   0.09318090  0.09458521  0.15697399       0.008
  -0.09919160  0.03126165  0.09739517       0.008
  -0.06712952  0.04181558  0.10732497       0.008
  -0.03506743  0.05236950  0.11725478       0.008
  -0.00354265  0.09327493  0.14409425       0.004
   0.02851943  0.10382886  0.15402405       0.008
   0.06058151  0.11438278  0.16395386       0.008
   0.09264359  0.12493671  0.17388366       0.008
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.004
   0.14285714  0.00000000  0.00000000       0.008
   0.28571429  0.00000000  0.00000000       0.008
   0.42857143  0.00000000  0.00000000       0.008
   0.00000000  0.16666667  0.00000000       0.008
   0.14285714  0.16666667  0.00000000       0.008
   0.28571429  0.16666667  0.00000000       0.008
   0.42857143  0.16666667  0.00000000       0.008
  -0.42857143  0.16666667  0.00000000       0.008
  -0.28571429  0.16666667  0.00000000       0.008
  -0.14285714  0.16666667  0.00000000       0.008
   0.00000000  0.33333333  0.00000000       0.008
   0.14285714  0.33333333  0.00000000       0.008
   0.28571429  0.33333333  0.00000000       0.008
   0.42857143  0.33333333  0.00000000       0.008
  -0.42857143  0.33333333  0.00000000       0.008
  -0.28571429  0.33333333  0.00000000       0.008
  -0.14285714  0.33333333  0.00000000       0.008
   0.00000000  0.50000000  0.00000000       0.004
   0.14285714  0.50000000  0.00000000       0.008
   0.28571429  0.50000000  0.00000000       0.008
   0.42857143  0.50000000  0.00000000       0.008
   0.00000000  0.00000000  0.16666667       0.008
   0.14285714  0.00000000  0.16666667       0.008
   0.28571429  0.00000000  0.16666667       0.008
   0.42857143  0.00000000  0.16666667       0.008
  -0.42857143  0.00000000  0.16666667       0.008
  -0.28571429  0.00000000  0.16666667       0.008
  -0.14285714  0.00000000  0.16666667       0.008
   0.00000000  0.16666667  0.16666667       0.008
   0.14285714  0.16666667  0.16666667       0.008
   0.28571429  0.16666667  0.16666667       0.008
   0.42857143  0.16666667  0.16666667       0.008
  -0.42857143  0.16666667  0.16666667       0.008
  -0.28571429  0.16666667  0.16666667       0.008
  -0.14285714  0.16666667  0.16666667       0.008
   0.00000000  0.33333333  0.16666667       0.008
   0.14285714  0.33333333  0.16666667       0.008
   0.28571429  0.33333333  0.16666667       0.008
   0.42857143  0.33333333  0.16666667       0.008
  -0.42857143  0.33333333  0.16666667       0.008
  -0.28571429  0.33333333  0.16666667       0.008
  -0.14285714  0.33333333  0.16666667       0.008
   0.00000000  0.50000000  0.16666667       0.008
   0.14285714  0.50000000  0.16666667       0.008
   0.28571429  0.50000000  0.16666667       0.008
   0.42857143  0.50000000  0.16666667       0.008
  -0.42857143  0.50000000  0.16666667       0.008
  -0.28571429  0.50000000  0.16666667       0.008
  -0.14285714  0.50000000  0.16666667       0.008
   0.00000000 -0.33333333  0.16666667       0.008
   0.14285714 -0.33333333  0.16666667       0.008
   0.28571429 -0.33333333  0.16666667       0.008
   0.42857143 -0.33333333  0.16666667       0.008
  -0.42857143 -0.33333333  0.16666667       0.008
  -0.28571429 -0.33333333  0.16666667       0.008
  -0.14285714 -0.33333333  0.16666667       0.008
   0.00000000 -0.16666667  0.16666667       0.008
   0.14285714 -0.16666667  0.16666667       0.008
   0.28571429 -0.16666667  0.16666667       0.008
   0.42857143 -0.16666667  0.16666667       0.008
  -0.42857143 -0.16666667  0.16666667       0.008
  -0.28571429 -0.16666667  0.16666667       0.008
  -0.14285714 -0.16666667  0.16666667       0.008
   0.00000000  0.00000000  0.33333333       0.008
   0.14285714  0.00000000  0.33333333       0.008
   0.28571429  0.00000000  0.33333333       0.008
   0.42857143  0.00000000  0.33333333       0.008
  -0.42857143  0.00000000  0.33333333       0.008
  -0.28571429  0.00000000  0.33333333       0.008
  -0.14285714  0.00000000  0.33333333       0.008
   0.00000000  0.16666667  0.33333333       0.008
   0.14285714  0.16666667  0.33333333       0.008
   0.28571429  0.16666667  0.33333333       0.008
   0.42857143  0.16666667  0.33333333       0.008
  -0.42857143  0.16666667  0.33333333       0.008
  -0.28571429  0.16666667  0.33333333       0.008
  -0.14285714  0.16666667  0.33333333       0.008
   0.00000000  0.33333333  0.33333333       0.008
   0.14285714  0.33333333  0.33333333       0.008
   0.28571429  0.33333333  0.33333333       0.008
   0.42857143  0.33333333  0.33333333       0.008
  -0.42857143  0.33333333  0.33333333       0.008
  -0.28571429  0.33333333  0.33333333       0.008
  -0.14285714  0.33333333  0.33333333       0.008
   0.00000000  0.50000000  0.33333333       0.008
   0.14285714  0.50000000  0.33333333       0.008
   0.28571429  0.50000000  0.33333333       0.008
   0.42857143  0.50000000  0.33333333       0.008
  -0.42857143  0.50000000  0.33333333       0.008
  -0.28571429  0.50000000  0.33333333       0.008
  -0.14285714  0.50000000  0.33333333       0.008
   0.00000000 -0.33333333  0.33333333       0.008
   0.14285714 -0.33333333  0.33333333       0.008
   0.28571429 -0.33333333  0.33333333       0.008
   0.42857143 -0.33333333  0.33333333       0.008
  -0.42857143 -0.33333333  0.33333333       0.008
  -0.28571429 -0.33333333  0.33333333       0.008
  -0.14285714 -0.33333333  0.33333333       0.008
   0.00000000 -0.16666667  0.33333333       0.008
   0.14285714 -0.16666667  0.33333333       0.008
   0.28571429 -0.16666667  0.33333333       0.008
   0.42857143 -0.16666667  0.33333333       0.008
  -0.42857143 -0.16666667  0.33333333       0.008
  -0.28571429 -0.16666667  0.33333333       0.008
  -0.14285714 -0.16666667  0.33333333       0.008
   0.00000000  0.00000000  0.50000000       0.004
   0.14285714  0.00000000  0.50000000       0.008
   0.28571429  0.00000000  0.50000000       0.008
   0.42857143  0.00000000  0.50000000       0.008
   0.00000000  0.16666667  0.50000000       0.008
   0.14285714  0.16666667  0.50000000       0.008
   0.28571429  0.16666667  0.50000000       0.008
   0.42857143  0.16666667  0.50000000       0.008
  -0.42857143  0.16666667  0.50000000       0.008
  -0.28571429  0.16666667  0.50000000       0.008
  -0.14285714  0.16666667  0.50000000       0.008
   0.00000000  0.33333333  0.50000000       0.008
   0.14285714  0.33333333  0.50000000       0.008
   0.28571429  0.33333333  0.50000000       0.008
   0.42857143  0.33333333  0.50000000       0.008
  -0.42857143  0.33333333  0.50000000       0.008
  -0.28571429  0.33333333  0.50000000       0.008
  -0.14285714  0.33333333  0.50000000       0.008
   0.00000000  0.50000000  0.50000000       0.004
   0.14285714  0.50000000  0.50000000       0.008
   0.28571429  0.50000000  0.50000000       0.008
   0.42857143  0.50000000  0.50000000       0.008
 
 position of ions in fractional coordinates (direct lattice) 
   0.99983605  0.90384909  0.83938552
   0.72781847  0.96186299  0.82534827
   0.16754100  0.55601349  0.50648126
   0.20122201  0.94777443  0.03181418
   0.33571174  0.37160672  0.59140742
   0.19469245  0.01560584  0.51606486
   0.64023977  0.40097010  0.53667590
   0.04981457  0.56354175  0.13102488
   0.58977299  0.10830304  0.46496569
   0.13218466  0.44311618  0.26189958
   0.29580309  0.87748310  0.20681433
   0.69199844  0.14579105  0.75340655
   0.76303714  0.41213039  0.94122286
   0.10330663  0.81941982  0.60836171
 
 position of ions in cartesian coordinates  (Angst):
   2.24195650  2.50590746  4.48193770
   0.94658119  2.86308097  4.37148173
  -0.59145801  1.55905757  2.66305608
  -0.81567603  5.17301319  0.03048149
   0.42134413  0.28240014  3.16916812
   0.48169369 -1.47053925  2.80862196
   1.75194308  0.61963069  2.89555987
  -0.86975336  2.73445945  0.61866153
   2.09745044 -0.79005574  2.55219972
  -0.38091539  1.67163935  1.35492148
  -0.39191415  4.25535983  0.99824881
   2.28646654 -1.45239860  4.11655115
   1.99967920 -0.53992171  5.09473469
  -1.41231161  2.71170719  3.16427026
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2391
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    2393
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    2395
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    2411
 k-point  5 :   0.0000 0.1667 0.0000  plane waves:    2381
 k-point  6 :   0.1429 0.1667 0.0000  plane waves:    2394
 k-point  7 :   0.2857 0.1667 0.0000  plane waves:    2392
 k-point  8 :   0.4286 0.1667 0.0000  plane waves:    2400
 k-point  9 :  -0.4286 0.1667 0.0000  plane waves:    2394
 k-point 10 :  -0.2857 0.1667 0.0000  plane waves:    2390
 k-point 11 :  -0.1429 0.1667 0.0000  plane waves:    2384
 k-point 12 :   0.0000 0.3333 0.0000  plane waves:    2383
 k-point 13 :   0.1429 0.3333 0.0000  plane waves:    2393
 k-point 14 :   0.2857 0.3333 0.0000  plane waves:    2398
 k-point 15 :   0.4286 0.3333 0.0000  plane waves:    2398
 k-point 16 :  -0.4286 0.3333 0.0000  plane waves:    2397
 k-point 17 :  -0.2857 0.3333 0.0000  plane waves:    2391
 k-point 18 :  -0.1429 0.3333 0.0000  plane waves:    2378
 k-point 19 :   0.0000 0.5000 0.0000  plane waves:    2378
 k-point 20 :   0.1429 0.5000 0.0000  plane waves:    2384
 k-point 21 :   0.2857 0.5000 0.0000  plane waves:    2386
 k-point 22 :   0.4286 0.5000 0.0000  plane waves:    2386
 k-point 23 :   0.0000 0.0000 0.1667  plane waves:    2389
 k-point 24 :   0.1429 0.0000 0.1667  plane waves:    2391
 k-point 25 :   0.2857 0.0000 0.1667  plane waves:    2390
 k-point 26 :   0.4286 0.0000 0.1667  plane waves:    2408
 k-point 27 :  -0.4286 0.0000 0.1667  plane waves:    2402
 k-point 28 :  -0.2857 0.0000 0.1667  plane waves:    2380
 k-point 29 :  -0.1429 0.0000 0.1667  plane waves:    2395
 k-point 30 :   0.0000 0.1667 0.1667  plane waves:    2393
 k-point 31 :   0.1429 0.1667 0.1667  plane waves:    2407
 k-point 32 :   0.2857 0.1667 0.1667  plane waves:    2399
 k-point 33 :   0.4286 0.1667 0.1667  plane waves:    2402
 k-point 34 :  -0.4286 0.1667 0.1667  plane waves:    2395
 k-point 35 :  -0.2857 0.1667 0.1667  plane waves:    2387
 k-point 36 :  -0.1429 0.1667 0.1667  plane waves:    2377
 k-point 37 :   0.0000 0.3333 0.1667  plane waves:    2392
 k-point 38 :   0.1429 0.3333 0.1667  plane waves:    2390
 k-point 39 :   0.2857 0.3333 0.1667  plane waves:    2385
 k-point 40 :   0.4286 0.3333 0.1667  plane waves:    2391
 k-point 41 :  -0.4286 0.3333 0.1667  plane waves:    2388
 k-point 42 :  -0.2857 0.3333 0.1667  plane waves:    2394
 k-point 43 :  -0.1429 0.3333 0.1667  plane waves:    2376
 k-point 44 :   0.0000 0.5000 0.1667  plane waves:    2383
 k-point 45 :   0.1429 0.5000 0.1667  plane waves:    2374
 k-point 46 :   0.2857 0.5000 0.1667  plane waves:    2389
 k-point 47 :   0.4286 0.5000 0.1667  plane waves:    2379
 k-point 48 :  -0.4286 0.5000 0.1667  plane waves:    2393
 k-point 49 :  -0.2857 0.5000 0.1667  plane waves:    2386
 k-point 50 :  -0.1429 0.5000 0.1667  plane waves:    2375
 k-point 51 :   0.0000-0.3333 0.1667  plane waves:    2389
 k-point 52 :   0.1429-0.3333 0.1667  plane waves:    2393
 k-point 53 :   0.2857-0.3333 0.1667  plane waves:    2387
 k-point 54 :   0.4286-0.3333 0.1667  plane waves:    2394
 k-point 55 :  -0.4286-0.3333 0.1667  plane waves:    2391
 k-point 56 :  -0.2857-0.3333 0.1667  plane waves:    2404
 k-point 57 :  -0.1429-0.3333 0.1667  plane waves:    2392
 k-point 58 :   0.0000-0.1667 0.1667  plane waves:    2396
 k-point 59 :   0.1429-0.1667 0.1667  plane waves:    2385
 k-point 60 :   0.2857-0.1667 0.1667  plane waves:    2389
 k-point 61 :   0.4286-0.1667 0.1667  plane waves:    2395
 k-point 62 :  -0.4286-0.1667 0.1667  plane waves:    2403
 k-point 63 :  -0.2857-0.1667 0.1667  plane waves:    2393
 k-point 64 :  -0.1429-0.1667 0.1667  plane waves:    2390
 k-point 65 :   0.0000 0.0000 0.3333  plane waves:    2393
 k-point 66 :   0.1429 0.0000 0.3333  plane waves:    2403
 k-point 67 :   0.2857 0.0000 0.3333  plane waves:    2400
 k-point 68 :   0.4286 0.0000 0.3333  plane waves:    2400
 k-point 69 :  -0.4286 0.0000 0.3333  plane waves:    2395
 k-point 70 :  -0.2857 0.0000 0.3333  plane waves:    2397
 k-point 71 :  -0.1429 0.0000 0.3333  plane waves:    2390
 k-point 72 :   0.0000 0.1667 0.3333  plane waves:    2396
 k-point 73 :   0.1429 0.1667 0.3333  plane waves:    2405
 k-point 74 :   0.2857 0.1667 0.3333  plane waves:    2395
 k-point 75 :   0.4286 0.1667 0.3333  plane waves:    2399
 k-point 76 :  -0.4286 0.1667 0.3333  plane waves:    2396
 k-point 77 :  -0.2857 0.1667 0.3333  plane waves:    2387
 k-point 78 :  -0.1429 0.1667 0.3333  plane waves:    2385
 k-point 79 :   0.0000 0.3333 0.3333  plane waves:    2388
 k-point 80 :   0.1429 0.3333 0.3333  plane waves:    2393
 k-point 81 :   0.2857 0.3333 0.3333  plane waves:    2387
 k-point 82 :   0.4286 0.3333 0.3333  plane waves:    2387
 k-point 83 :  -0.4286 0.3333 0.3333  plane waves:    2386
 k-point 84 :  -0.2857 0.3333 0.3333  plane waves:    2387
 k-point 85 :  -0.1429 0.3333 0.3333  plane waves:    2385
 k-point 86 :   0.0000 0.5000 0.3333  plane waves:    2388
 k-point 87 :   0.1429 0.5000 0.3333  plane waves:    2381
 k-point 88 :   0.2857 0.5000 0.3333  plane waves:    2382
 k-point 89 :   0.4286 0.5000 0.3333  plane waves:    2376
 k-point 90 :  -0.4286 0.5000 0.3333  plane waves:    2387
 k-point 91 :  -0.2857 0.5000 0.3333  plane waves:    2399
 k-point 92 :  -0.1429 0.5000 0.3333  plane waves:    2398
 k-point 93 :   0.0000-0.3333 0.3333  plane waves:    2398
 k-point 94 :   0.1429-0.3333 0.3333  plane waves:    2395
 k-point 95 :   0.2857-0.3333 0.3333  plane waves:    2388
 k-point 96 :   0.4286-0.3333 0.3333  plane waves:    2391
 k-point 97 :  -0.4286-0.3333 0.3333  plane waves:    2399
 k-point 98 :  -0.2857-0.3333 0.3333  plane waves:    2398
 k-point 99 :  -0.1429-0.3333 0.3333  plane waves:    2387
 k-point ** :   0.0000-0.1667 0.3333  plane waves:    2403
 k-point ** :   0.1429-0.1667 0.3333  plane waves:    2391
 k-point ** :   0.2857-0.1667 0.3333  plane waves:    2384
 k-point ** :   0.4286-0.1667 0.3333  plane waves:    2398
 k-point ** :  -0.4286-0.1667 0.3333  plane waves:    2396
 k-point ** :  -0.2857-0.1667 0.3333  plane waves:    2392
 k-point ** :  -0.1429-0.1667 0.3333  plane waves:    2404
 k-point ** :   0.0000 0.0000 0.5000  plane waves:    2400
 k-point ** :   0.1429 0.0000 0.5000  plane waves:    2391
 k-point ** :   0.2857 0.0000 0.5000  plane waves:    2396
 k-point ** :   0.4286 0.0000 0.5000  plane waves:    2399
 k-point ** :   0.0000 0.1667 0.5000  plane waves:    2395
 k-point ** :   0.1429 0.1667 0.5000  plane waves:    2391
 k-point ** :   0.2857 0.1667 0.5000  plane waves:    2406
 k-point ** :   0.4286 0.1667 0.5000  plane waves:    2398
 k-point ** :  -0.4286 0.1667 0.5000  plane waves:    2386
 k-point ** :  -0.2857 0.1667 0.5000  plane waves:    2399
 k-point ** :  -0.1429 0.1667 0.5000  plane waves:    2387
 k-point ** :   0.0000 0.3333 0.5000  plane waves:    2395
 k-point ** :   0.1429 0.3333 0.5000  plane waves:    2397
 k-point ** :   0.2857 0.3333 0.5000  plane waves:    2397
 k-point ** :   0.4286 0.3333 0.5000  plane waves:    2387
 k-point ** :  -0.4286 0.3333 0.5000  plane waves:    2391
 k-point ** :  -0.2857 0.3333 0.5000  plane waves:    2385
 k-point ** :  -0.1429 0.3333 0.5000  plane waves:    2395
 k-point ** :   0.0000 0.5000 0.5000  plane waves:    2386
 k-point ** :   0.1429 0.5000 0.5000  plane waves:    2394
 k-point ** :   0.2857 0.5000 0.5000  plane waves:    2390
 k-point ** :   0.4286 0.5000 0.5000  plane waves:    2392

 maximum and minimum number of plane-waves per node :       622      576

 maximum number of plane-waves:      2411
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    9   IZMAX=   10
   IXMIN=   -7   IYMIN=  -10   IZMIN=  -10


 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 MPI-rank0    99022. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      50600. kBytes
   fftplans  :       1305. kBytes
   grid      :       3834. kBytes
   one-center:         12. kBytes
   wavefun   :      13271. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 19   NGZ = 21
  (NGX  = 60   NGY  = 80   NGZ  = 84)
  gives a total of   5985 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      60.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          385 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.348
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 2x 3x 3

    FEWALD:  cpu time    0.0024: real time    0.0026


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


    POTLOK:  cpu time    0.0486: real time    0.0507
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    3.9920: real time    4.0057
       DOS:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    4.0515: real time    4.0673

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.2630383E+03  (-0.2764715E+04)
 number of electron      60.0000000 magnetization 
 augmentation part       60.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1056.60076398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       224.05028418
  PAW double counting   =      2427.29578539    -2431.24524980
  entropy T*S    EENTRO =        -0.00017706
  eigenvalues    EBANDS =      -122.75551221
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       263.03830454 eV

  energy without entropy =      263.03848160  energy(sigma->0) =      263.03834881


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




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


     EDDAV:  cpu time    4.6638: real time    4.7403
       DOS:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    4.6709: real time    4.7475

 eigenvalue-minimisations  : 12824
 total energy-change (2. order) :-0.3499719E+03  (-0.3375392E+03)
 number of electron      60.0000000 magnetization 
 augmentation part       60.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1056.60076398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       224.05028418
  PAW double counting   =      2427.29578539    -2431.24524980
  entropy T*S    EENTRO =         0.00003039
  eigenvalues    EBANDS =      -472.72765627
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.93363207 eV

  energy without entropy =      -86.93366246  energy(sigma->0) =      -86.93363967


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




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    4.5573: real time    4.6069
       DOS:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    4.5646: real time    4.6144

 eigenvalue-minimisations  : 12336
 total energy-change (2. order) :-0.1977494E+02  (-0.1961238E+02)
 number of electron      60.0000000 magnetization 
 augmentation part       60.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1056.60076398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       224.05028418
  PAW double counting   =      2427.29578539    -2431.24524980
  entropy T*S    EENTRO =         0.00217790
  eigenvalues    EBANDS =      -492.50474751
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -106.70857579 eV

  energy without entropy =     -106.71075369  energy(sigma->0) =     -106.70912027


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




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    4.7553: real time    4.8543
       DOS:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    4.7627: real time    4.8618

 eigenvalue-minimisations  : 12792
 total energy-change (2. order) :-0.2779531E+00  (-0.2776537E+00)
 number of electron      60.0000000 magnetization 
 augmentation part       60.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1056.60076398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       224.05028418
  PAW double counting   =      2427.29578539    -2431.24524980
  entropy T*S    EENTRO =         0.00218491
  eigenvalues    EBANDS =      -492.78270758
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -106.98652886 eV

  energy without entropy =     -106.98871377  energy(sigma->0) =     -106.98707509


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




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    4.6964: real time    4.7626
       DOS:  cpu time    0.0071: real time    0.0073
    CHARGE:  cpu time    0.3545: real time    0.3561
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    5.0598: real time    5.1277

 eigenvalue-minimisations  : 12672
 total energy-change (2. order) :-0.4251493E-02  (-0.4250900E-02)
 number of electron      60.0000006 magnetization 
 augmentation part        4.4686737 magnetization 

 Broyden mixing:
  rms(total) = 0.18298E+01    rms(broyden)= 0.18283E+01
  rms(prec ) = 0.32945E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1056.60076398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       224.05028418
  PAW double counting   =      2427.29578539    -2431.24524980
  entropy T*S    EENTRO =         0.00218825
  eigenvalues    EBANDS =      -492.78696242
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -106.99078035 eV

  energy without entropy =     -106.99296860  energy(sigma->0) =     -106.99132742


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




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0465
    SETDIJ:  cpu time    0.0036: real time    0.0040
    EDDIAG:  cpu time    0.7940: real time    0.7958
  RMM-DIIS:  cpu time    3.2860: real time    3.2960
    ORTHCH:  cpu time    0.0547: real time    0.0548
       DOS:  cpu time    0.0077: real time    0.0077
    CHARGE:  cpu time    0.3559: real time    0.3566
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    4.5484: real time    4.5631

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.7601924E+01  (-0.2216313E+01)
 number of electron      60.0000006 magnetization 
 augmentation part        3.9282890 magnetization 

 Broyden mixing:
  rms(total) = 0.78536E+00    rms(broyden)= 0.78495E+00
  rms(prec ) = 0.12502E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1199
  1.1199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1145.69573028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       229.73383638
  PAW double counting   =      3513.13519406    -3519.04458897
  entropy T*S    EENTRO =         0.00062476
  eigenvalues    EBANDS =      -399.81213054
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -99.38885655 eV

  energy without entropy =      -99.38948131  energy(sigma->0) =      -99.38901274


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




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0448
    SETDIJ:  cpu time    0.0036: real time    0.0036
    EDDIAG:  cpu time    0.7944: real time    0.7961
  RMM-DIIS:  cpu time    3.2961: real time    3.3066
    ORTHCH:  cpu time    0.0579: real time    0.0584
       DOS:  cpu time    0.0077: real time    0.0078
    CHARGE:  cpu time    0.3560: real time    0.3568
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    4.5603: real time    4.5758

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.8097187E+00  (-0.1586561E+00)
 number of electron      60.0000006 magnetization 
 augmentation part        3.9045046 magnetization 

 Broyden mixing:
  rms(total) = 0.42025E+00    rms(broyden)= 0.42020E+00
  rms(prec ) = 0.61185E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6338
  1.0269  2.2408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1163.06495530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       230.84918340
  PAW double counting   =      4409.87806289    -4416.11302928
  entropy T*S    EENTRO =         0.00150037
  eigenvalues    EBANDS =      -382.42383793
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.57913781 eV

  energy without entropy =      -98.58063818  energy(sigma->0) =      -98.57951290


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




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0457
    SETDIJ:  cpu time    0.0036: real time    0.0039
    EDDIAG:  cpu time    0.7935: real time    0.7957
  RMM-DIIS:  cpu time    3.2970: real time    3.3076
    ORTHCH:  cpu time    0.0537: real time    0.0539
       DOS:  cpu time    0.0075: real time    0.0075
    CHARGE:  cpu time    0.3573: real time    0.3579
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    4.5584: real time    4.5738

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.1326031E+00  (-0.6034512E-01)
 number of electron      60.0000006 magnetization 
 augmentation part        3.9033224 magnetization 

 Broyden mixing:
  rms(total) = 0.10296E+00    rms(broyden)= 0.10294E+00
  rms(prec ) = 0.14871E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5474
  2.4067  1.0644  1.1710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1177.13823050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       231.78206515
  PAW double counting   =      5412.41695662    -5418.85397147
  entropy T*S    EENTRO =         0.00165194
  eigenvalues    EBANDS =      -368.94894447
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.44653468 eV

  energy without entropy =      -98.44818662  energy(sigma->0) =      -98.44694766


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




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0446
    SETDIJ:  cpu time    0.0035: real time    0.0036
    EDDIAG:  cpu time    0.7913: real time    0.7932
  RMM-DIIS:  cpu time    3.3094: real time    3.3224
    ORTHCH:  cpu time    0.0537: real time    0.0539
       DOS:  cpu time    0.0079: real time    0.0079
    CHARGE:  cpu time    0.3592: real time    0.3597
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    4.5695: real time    4.5869

 eigenvalue-minimisations  : 10243
 total energy-change (2. order) :-0.4460786E-02  (-0.3635682E-02)
 number of electron      60.0000006 magnetization 
 augmentation part        3.8932577 magnetization 

 Broyden mixing:
  rms(total) = 0.34533E-01    rms(broyden)= 0.34518E-01
  rms(prec ) = 0.52857E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5774
  1.0036  1.0036  2.4386  1.8639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1180.68672003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       232.02681441
  PAW double counting   =      5666.65476593    -5673.10833363
  entropy T*S    EENTRO =         0.00170854
  eigenvalues    EBANDS =      -365.63316873
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.45099546 eV

  energy without entropy =      -98.45270400  energy(sigma->0) =      -98.45142260


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




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0444
    SETDIJ:  cpu time    0.0036: real time    0.0036
    EDDIAG:  cpu time    0.7985: real time    0.8004
  RMM-DIIS:  cpu time    3.2811: real time    3.3203
    ORTHCH:  cpu time    0.0538: real time    0.0539
       DOS:  cpu time    0.0075: real time    0.0075
    CHARGE:  cpu time    0.3587: real time    0.3612
    MIXING:  cpu time    0.0017: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    4.5474: real time    4.5931

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) :-0.1381779E-02  (-0.5191530E-03)
 number of electron      60.0000006 magnetization 
 augmentation part        3.8936367 magnetization 

 Broyden mixing:
  rms(total) = 0.92284E-02    rms(broyden)= 0.92258E-02
  rms(prec ) = 0.15739E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5674
  2.4958  1.9541  1.0167  1.0167  1.3538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1180.47955418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       232.02390403
  PAW double counting   =      5726.19905861    -5732.61878043
  entropy T*S    EENTRO =         0.00170012
  eigenvalues    EBANDS =      -365.87264344
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.45237724 eV

  energy without entropy =      -98.45407736  energy(sigma->0) =      -98.45280227


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0445
    SETDIJ:  cpu time    0.0035: real time    0.0036
    EDDIAG:  cpu time    0.7855: real time    0.8004
  RMM-DIIS:  cpu time    3.0134: real time    3.0798
    ORTHCH:  cpu time    0.0534: real time    0.0546
       DOS:  cpu time    0.0075: real time    0.0077
    CHARGE:  cpu time    0.3563: real time    0.3639
    MIXING:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    4.2636: real time    4.3564

 eigenvalue-minimisations  :  9287
 total energy-change (2. order) :-0.3580742E-03  (-0.7392879E-04)
 number of electron      60.0000006 magnetization 
 augmentation part        3.8950608 magnetization 

 Broyden mixing:
  rms(total) = 0.33056E-02    rms(broyden)= 0.33044E-02
  rms(prec ) = 0.56741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5707
  2.4625  2.2805  1.5796  1.0599  1.0599  0.9814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1180.34501552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       232.01929388
  PAW double counting   =      5734.97478683    -5741.38339865
  entropy T*S    EENTRO =         0.00169579
  eigenvalues    EBANDS =      -366.01403568
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.45273532 eV

  energy without entropy =      -98.45443110  energy(sigma->0) =      -98.45315926


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0458
    SETDIJ:  cpu time    0.0036: real time    0.0040
    EDDIAG:  cpu time    0.7917: real time    0.8036
  RMM-DIIS:  cpu time    2.3275: real time    2.3547
    ORTHCH:  cpu time    0.0560: real time    0.0564
       DOS:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.2291: real time    3.2721

 eigenvalue-minimisations  :  6471
 total energy-change (2. order) :-0.7512131E-04  (-0.1038277E-04)
 number of electron      60.0000006 magnetization 
 augmentation part        3.8950608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       146.90699857
  Ewald energy   TEWEN  =     -2087.53862760
  -Hartree energ DENC   =     -1180.42366802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       232.02471794
  PAW double counting   =      5732.01512049    -5738.42257917
  entropy T*S    EENTRO =         0.00169553
  eigenvalues    EBANDS =      -365.94203525
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.45281044 eV

  energy without entropy =      -98.45450596  energy(sigma->0) =      -98.45323432


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7215  0.7672  0.7215  0.7672  0.7215  0.7672  0.7215  0.7672  0.7215)
  (the norm of the test charge is              1.0000)
       1 -31.4910       2 -73.5987       3 -30.7881       4 -73.4456       5 -29.9123
       6 -30.4709       7 -73.1620       8 -29.8056       9 -28.7541      10 -73.6504
      11 -28.3096      12 -30.3858      13 -73.3662      14 -75.5409
 
 
 
 E-fermi :   3.0238     XC(G=0):  -9.9453     alpha+bet :-10.1552




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


 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
 
 pseudopotential strength for first ion, spin component:           1
  6.536   9.959   0.001  -0.003   0.002   0.002  -0.006   0.004
  9.959  15.169   0.002  -0.005   0.004   0.003  -0.008   0.006
  0.001   0.002  -2.219   0.002   0.002  -3.783   0.004   0.005
 -0.003  -0.005   0.002  -2.224  -0.003   0.004  -3.795  -0.006
  0.002   0.004   0.002  -0.003  -2.225   0.005  -0.006  -3.797
  0.002   0.003  -3.783   0.004   0.005  -6.250   0.010   0.010
 -0.006  -0.008   0.004  -3.795  -0.006   0.010  -6.276  -0.012
  0.004   0.006   0.005  -0.006  -3.797   0.010  -0.012  -6.282
 total augmentation occupancy for first ion, spin component:           1
  4.727  -1.518   0.111   0.663   0.010  -0.048  -0.234  -0.011
 -1.518   0.529  -0.054  -0.234  -0.022   0.020   0.083   0.007
  0.111  -0.054   2.218  -1.016  -1.015  -0.583   0.354   0.345
  0.663  -0.234  -1.016   5.184   0.737   0.357  -1.677  -0.262
  0.010  -0.022  -1.015   0.737   5.642   0.349  -0.262  -1.840
 -0.048   0.020  -0.583   0.357   0.349   0.166  -0.128  -0.124
 -0.234   0.083   0.354  -1.677  -0.262  -0.128   0.562   0.095
 -0.011   0.007   0.345  -0.262  -1.840  -0.124   0.095   0.621


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


    CHARGE:  cpu time    0.3647: real time    0.3663
    FORLOC:  cpu time    0.0192: real time    0.0192
    FORNL :  cpu time    6.7403: real time    6.8024
    STRESS:  cpu time    9.0721: real time    9.1463
    FORCOR:  cpu time    0.0552: real time    0.0555
    FORHAR:  cpu time    0.0237: real time    0.0240
    MIXING:  cpu time    0.0019: real time    0.0020
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   146.90700   146.90700   146.90700
  Ewald    -996.00977  -558.58478  -532.94918  -216.67300   -56.67284   202.94562
  Hartree   246.74680   453.02022   480.73523   -65.50640    25.92282   104.67418
  E(xc)    -260.53068  -259.71641  -259.84089    -0.74697    -0.41900     0.39454
  Local     -85.59585  -720.78419  -769.43584   262.43952    18.03006  -299.61373
  n-local  -154.34441  -156.37672  -157.01246     0.27805     0.00189     0.03615
  augment    41.98345    41.59174    41.76116     0.84276     0.48749    -0.21127
  Kinetic  1060.94997  1060.07476  1057.11370    19.62702    11.83309    -7.46750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10651     6.13162     7.27872     0.26099    -0.81649     0.75799
  in kB       1.29594    74.60561    88.56274     3.17553    -9.93448     9.22271
  external pressure =       54.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      131.68
      direct lattice vectors                 reciprocal lattice vectors
     4.418435921  0.027679122  0.090712973     0.224434578  0.073877482  0.069508631
    -1.775881258  5.553825896 -0.168806523    -0.003223805  0.182109000  0.101457996
    -0.679814393 -3.027914509  5.413263773    -0.003861502  0.004440859  0.186730497

  length of vectors
     4.419453695  5.833286550  6.239698595     0.246292939  0.208489342  0.186823208


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.721E+01 0.128E+02 -.583E+01   -.830E+01 -.133E+02 0.736E+01   0.891E+00 0.456E+00 -.144E+01   0.384E-03 0.249E-03 0.166E-03
   0.708E+02 0.709E+02 -.401E+02   -.950E+02 -.901E+02 0.505E+02   0.242E+02 0.190E+02 -.105E+02   -.903E-02 -.446E-02 0.161E-02
   -.208E+02 0.647E+02 -.607E+02   0.249E+02 -.700E+02 0.635E+02   -.426E+01 0.523E+01 -.297E+01   -.542E-03 -.161E-05 0.584E-03
   -.483E+02 0.670E+01 -.865E+02   0.605E+02 0.368E+01 0.977E+02   -.121E+02 -.103E+02 -.112E+02   0.127E-01 0.101E-02 0.146E-01
   0.949E+02 0.279E+02 -.463E+02   -.997E+02 -.267E+02 0.463E+02   0.490E+01 -.117E+01 -.258E+00   -.136E-02 0.137E-02 0.205E-02
   0.524E+02 -.560E+02 0.358E+02   -.516E+02 0.622E+02 -.362E+02   -.521E+00 -.619E+01 0.633E+00   -.995E-03 -.121E-02 0.190E-03
   -.407E+02 -.459E+02 0.370E+02   0.595E+02 0.754E+02 -.387E+02   -.191E+02 -.295E+02 0.158E+01   0.661E-02 0.150E-02 -.788E-02
   -.253E+02 -.732E+02 -.275E+01   0.273E+02 0.793E+02 0.383E+01   -.194E+01 -.631E+01 -.115E+01   0.141E-03 -.170E-02 -.112E-02
   -.791E+02 0.496E+02 0.507E+02   0.807E+02 -.532E+02 -.535E+02   -.161E+01 0.375E+01 0.279E+01   0.218E-02 0.101E-02 -.520E-02
   -.790E+02 0.503E+02 0.599E+02   0.963E+02 -.728E+02 -.783E+02   -.176E+02 0.225E+02 0.183E+02   0.355E-02 -.237E-02 -.902E-02
   -.539E+02 0.388E+02 -.193E+02   0.565E+02 -.429E+02 0.213E+02   -.243E+01 0.386E+01 -.208E+01   0.378E-02 0.386E-02 -.609E-03
   -.657E+01 -.217E+02 0.714E+02   0.646E+01 0.232E+02 -.761E+02   0.637E-01 -.169E+01 0.474E+01   -.502E-04 -.827E-03 0.141E-02
   0.112E+03 -.765E+02 -.465E+02   -.139E+03 0.945E+02 0.445E+02   0.268E+02 -.177E+02 0.216E+01   -.103E-01 -.309E-02 0.863E-02
   0.152E+02 -.340E+02 0.476E+02   -.184E+02 0.307E+02 -.524E+02   0.337E+01 0.345E+01 0.490E+01   0.174E-02 0.595E-03 -.388E-02
 -----------------------------------------------------------------------------------------------
   -.796E+00 0.145E+02 -.550E+01   0.746E-13 0.426E-13 0.711E-14   0.786E+00 -.145E+02 0.549E+01   0.885E-02 -.406E-02 0.150E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.24196      2.50591      4.48194        -0.200235     -0.020871      0.089420
      0.94658      2.86308      4.37148         0.081484     -0.111420     -0.062898
     -0.59146      1.55906      2.66306        -0.142833     -0.081043     -0.118951
     -0.81568      5.17301      0.03048         0.077666      0.084107      0.016233
      0.42134      0.28240      3.16917         0.081559      0.100077     -0.205656
      0.48169     -1.47054      2.80862         0.249108      0.001489      0.196299
      1.75194      0.61963      2.89556        -0.324637      0.008790     -0.122566
     -0.86975      2.73446      0.61866         0.043877     -0.217764     -0.068189
      2.09745     -0.79006      2.55220        -0.031059      0.063972     -0.015809
     -0.38092      1.67164      1.35492        -0.259103     -0.019027     -0.074499
     -0.39191      4.25536      0.99825         0.163447     -0.228514     -0.078013
      2.28647     -1.45240      4.11655        -0.044781     -0.153535      0.100983
      1.99968     -0.53992      5.09473         0.173558      0.373215      0.237758
     -1.41231      2.71171      3.16427         0.131951      0.200525      0.105887
 -----------------------------------------------------------------------------------
    total drift:                               -0.001731     -0.000967     -0.001856


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -98.45281044 eV

  energy  without entropy=      -98.45450596  energy(sigma->0) =      -98.45323432
 


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


    POTLOK:  cpu time    0.0462: real time    0.0467


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




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


    WAVPRE:  cpu time    0.0485: real time    0.0500
    FEWALD:  cpu time    0.0006: real time    0.0006
    GENKIN:  cpu time    0.0409: real time    0.0411
    ORTHCH:  cpu time    0.2588: real time    0.2670
     LOOP+:  cpu time   70.4560: real time   71.1624


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


    POTLOK:  cpu time    0.0424: real time    0.0461
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    4.3528: real time    4.4327
       DOS:  cpu time    0.0075: real time    0.0075
    CHARGE:  cpu time    0.3590: real time    0.3604
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    4.7666: real time    4.8516

 eigenvalue-minimisations  : 11944
 total energy-change (2. order) :-0.6519714E+00  (-0.2605428E+01)
 number of electron      59.9999996 magnetization 
 augmentation part        3.9994888 magnetization 

 Broyden mixing:
  rms(total) = 0.55755E+00    rms(broyden)= 0.55722E+00
  rms(prec ) = 0.90188E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.29769129
  Ewald energy   TEWEN  =     -2059.93155867
  -Hartree energ DENC   =     -1160.38367368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       228.66668738
  PAW double counting   =      5729.65280372    -5736.06034173
  entropy T*S    EENTRO =         0.00037579
  eigenvalues    EBANDS =      -404.27225789
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -99.10470671 eV

  energy without entropy =      -99.10508250  energy(sigma->0) =      -99.10480066


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




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


    POTLOK:  cpu time    0.0454: real time    0.0457
    SETDIJ:  cpu time    0.0036: real time    0.0036
    EDDIAG:  cpu time    0.7951: real time    0.8016
  RMM-DIIS:  cpu time    3.2841: real time    3.3332
    ORTHCH:  cpu time    0.0544: real time    0.0545
       DOS:  cpu time    0.0077: real time    0.0077
    CHARGE:  cpu time    0.3626: real time    0.3627
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.5544: real time    4.6105

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.5583429E+00  (-0.1863747E+00)
 number of electron      59.9999997 magnetization 
 augmentation part        3.8503091 magnetization 

 Broyden mixing:
  rms(total) = 0.15131E+00    rms(broyden)= 0.15112E+00
  rms(prec ) = 0.23307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2134
  1.2134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.29769129
  Ewald energy   TEWEN  =     -2059.93155867
  -Hartree energ DENC   =     -1184.96680992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       230.19975252
  PAW double counting   =      5620.91880603    -5627.47567820
  entropy T*S    EENTRO =         0.00156755
  eigenvalues    EBANDS =      -380.51570154
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.54636385 eV

  energy without entropy =      -98.54793140  energy(sigma->0) =      -98.54675574


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0458
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.8003: real time    0.8023
  RMM-DIIS:  cpu time    3.2933: real time    3.3450
    ORTHCH:  cpu time    0.0564: real time    0.0574
       DOS:  cpu time    0.0072: real time    0.0074
    CHARGE:  cpu time    0.3696: real time    0.3705
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    4.5748: real time    4.6335

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.3707170E-01  (-0.1084711E-01)
 number of electron      59.9999997 magnetization 
 augmentation part        3.8316504 magnetization 

 Broyden mixing:
  rms(total) = 0.65852E-01    rms(broyden)= 0.65805E-01
  rms(prec ) = 0.10507E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  1.0966  1.7293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.29769129
  Ewald energy   TEWEN  =     -2059.93155867
  -Hartree energ DENC   =     -1188.42830713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       230.41879260
  PAW double counting   =      5535.20857559    -5541.57292902
  entropy T*S    EENTRO =         0.00162106
  eigenvalues    EBANDS =      -377.42874495
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.50929215 eV

  energy without entropy =      -98.51091321  energy(sigma->0) =      -98.50969741


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0454
    SETDIJ:  cpu time    0.0036: real time    0.0040
    EDDIAG:  cpu time    0.7903: real time    0.8071
  RMM-DIIS:  cpu time    3.3044: real time    3.3636
    ORTHCH:  cpu time    0.0539: real time    0.0542
       DOS:  cpu time    0.0077: real time    0.0078
    CHARGE:  cpu time    0.3623: real time    0.3638
    MIXING:  cpu time    0.0016: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    4.5672: real time    4.6476

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.1025720E-01  (-0.1297386E-02)
 number of electron      59.9999997 magnetization 
 augmentation part        3.8400006 magnetization 

 Broyden mixing:
  rms(total) = 0.23541E-01    rms(broyden)= 0.23536E-01
  rms(prec ) = 0.35806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4358
  2.2593  1.0241  1.0241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.29769129
  Ewald energy   TEWEN  =     -2059.93155867
  -Hartree energ DENC   =     -1188.20022885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       230.41010345
  PAW double counting   =      5474.75326672    -5480.93634064
  entropy T*S    EENTRO =         0.00159953
  eigenvalues    EBANDS =      -377.81913485
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.49903495 eV

  energy without entropy =      -98.50063448  energy(sigma->0) =      -98.49943483


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0450
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.7902: real time    0.8037
  RMM-DIIS:  cpu time    3.2775: real time    3.3547
    ORTHCH:  cpu time    0.0534: real time    0.0541
       DOS:  cpu time    0.0077: real time    0.0078
    CHARGE:  cpu time    0.3565: real time    0.3623
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    4.5351: real time    4.6329

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.9081996E-03  (-0.2427374E-03)
 number of electron      59.9999997 magnetization 
 augmentation part        3.8401167 magnetization 

 Broyden mixing:
  rms(total) = 0.49618E-02    rms(broyden)= 0.49523E-02
  rms(prec ) = 0.83062E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3996
  2.2534  1.0894  1.0894  1.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.29769129
  Ewald energy   TEWEN  =     -2059.93155867
  -Hartree energ DENC   =     -1188.78552052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       230.44828319
  PAW double counting   =      5450.67573590    -5456.79606583
  entropy T*S    EENTRO =         0.00160745
  eigenvalues    EBANDS =      -377.33386664
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.49812675 eV

  energy without entropy =      -98.49973420  energy(sigma->0) =      -98.49852861


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




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0453
    SETDIJ:  cpu time    0.0035: real time    0.0036
    EDDIAG:  cpu time    0.7842: real time    0.8016
  RMM-DIIS:  cpu time    2.2622: real time    2.3232
    ORTHCH:  cpu time    0.0530: real time    0.0543
       DOS:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.1527: real time    3.2357

 eigenvalue-minimisations  :  6297
 total energy-change (2. order) : 0.6509581E-05  (-0.1431343E-04)
 number of electron      59.9999997 magnetization 
 augmentation part        3.8401167 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       140.29769129
  Ewald energy   TEWEN  =     -2059.93155867
  -Hartree energ DENC   =     -1188.85703207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       230.45308348
  PAW double counting   =      5450.13070654    -5456.25150828
  entropy T*S    EENTRO =         0.00160726
  eigenvalues    EBANDS =      -377.26667686
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.49812024 eV

  energy without entropy =      -98.49972750  energy(sigma->0) =      -98.49852205


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7215  0.7672  0.7215  0.7672  0.7215  0.7672  0.7215  0.7672  0.7215)
  (the norm of the test charge is              1.0000)
       1 -31.8932       2 -74.0458       3 -31.2133       4 -73.6236       5 -30.3247
       6 -30.8771       7 -73.6167       8 -30.1720       9 -29.3236      10 -73.8600
      11 -28.8674      12 -31.0183      13 -73.6700      14 -75.7277
 
 
 
 E-fermi :   2.7115     XC(G=0):  -9.7511     alpha+bet : -9.6983




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


 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
 
 pseudopotential strength for first ion, spin component:           1
  6.556   9.991   0.001  -0.004   0.001   0.002  -0.007   0.001
  9.991  15.221   0.002  -0.006   0.001   0.003  -0.010   0.002
  0.001   0.002  -2.233   0.001   0.002  -3.810   0.003   0.004
 -0.004  -0.006   0.001  -2.236  -0.002   0.003  -3.819  -0.005
  0.001   0.001   0.002  -0.002  -2.239   0.004  -0.005  -3.824
  0.002   0.003  -3.810   0.003   0.004  -6.303   0.007   0.010
 -0.007  -0.010   0.003  -3.819  -0.005   0.007  -6.322  -0.011
  0.001   0.002   0.004  -0.005  -3.824   0.010  -0.011  -6.334
 total augmentation occupancy for first ion, spin component:           1
  4.507  -1.426   0.190   0.571  -0.268  -0.078  -0.202   0.094
 -1.426   0.493  -0.083  -0.198   0.085   0.030   0.070  -0.034
  0.190  -0.083   2.127  -0.937  -1.020  -0.554   0.325   0.345
  0.571  -0.198  -0.937   4.745   0.741   0.328  -1.518  -0.263
 -0.268   0.085  -1.020   0.741   5.511   0.349  -0.264  -1.791
 -0.078   0.030  -0.554   0.328   0.349   0.156  -0.117  -0.124
 -0.202   0.070   0.325  -1.518  -0.264  -0.117   0.504   0.096
  0.094  -0.034   0.345  -0.263  -1.791  -0.124   0.096   0.603


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


    CHARGE:  cpu time    0.3564: real time    0.3649
    FORLOC:  cpu time    0.0188: real time    0.0192
    FORNL :  cpu time    6.7099: real time    6.8046
    STRESS:  cpu time    8.9242: real time    9.0802
    FORCOR:  cpu time    0.0547: real time    0.0566
    FORHAR:  cpu time    0.0235: real time    0.0238
    MIXING:  cpu time    0.0016: real time    0.0017
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   140.29769   140.29769   140.29769
  Ewald    -962.26912  -558.16190  -539.50559  -206.78766   -59.29309   200.01510
  Hartree   259.44808   450.71081   478.55243   -64.64985    24.20725   101.47116
  E(xc)    -258.92299  -258.09289  -258.23502    -0.72716    -0.44261     0.41147
  Local    -124.98283  -715.57203  -759.06929   253.39970    22.98229  -293.58752
  n-local  -153.23632  -154.62445  -155.28041    -0.01121    -0.04459     0.12335
  augment    41.93814    41.36973    41.53710     0.84868     0.50599    -0.24295
  Kinetic  1055.15300  1049.09832  1046.21223    19.87543    13.31325    -9.10796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.57435    -4.97472    -5.49085     1.94793     1.22848    -0.91735
  in kB     -29.91376   -57.80594   -63.80334    22.63485    14.27492   -10.65957
  external pressure =      -50.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      137.88
      direct lattice vectors                 reciprocal lattice vectors
     4.420319418  0.031982402  0.104451101     0.224111130  0.072337249  0.067435387
    -1.771979189  5.670050444 -0.193304893    -0.003642930  0.178618132  0.099475048
    -0.668647815 -3.107733066  5.555781533    -0.004340137  0.004854772  0.182185946

  length of vectors
     4.421668991  5.943630967  6.400922055     0.244961237  0.204482256  0.182302289


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.149E+01 0.176E+02 -.801E+01   0.126E+01 -.181E+02 0.100E+02   0.129E+01 0.279E+00 -.133E+01   -.382E-02 0.314E-02 -.174E-02
   0.749E+02 0.633E+02 -.390E+02   -.101E+03 -.809E+02 0.484E+02   0.251E+02 0.185E+02 -.969E+01   0.352E-01 0.398E-02 -.799E-02
   -.189E+02 0.623E+02 -.562E+02   0.230E+02 -.673E+02 0.583E+02   -.427E+01 0.536E+01 -.319E+01   0.221E-02 0.252E-02 -.325E-02
   -.467E+02 0.108E+02 -.862E+02   0.586E+02 -.587E+00 0.975E+02   -.122E+02 -.106E+02 -.116E+02   0.789E-03 0.111E-01 -.734E-02
   0.983E+02 0.303E+02 -.459E+02   -.103E+03 -.291E+02 0.459E+02   0.451E+01 -.115E+01 -.315E+00   0.216E-02 0.471E-02 -.368E-02
   0.498E+02 -.532E+02 0.359E+02   -.490E+02 0.592E+02 -.362E+02   -.656E+00 -.611E+01 0.793E+00   0.321E-02 -.436E-02 0.142E-02
   -.457E+02 -.428E+02 0.343E+02   0.658E+02 0.718E+02 -.367E+02   -.200E+02 -.295E+02 0.240E+01   -.263E-01 0.141E-02 -.808E-05
   -.273E+02 -.721E+02 -.571E+01   0.293E+02 0.780E+02 0.705E+01   -.179E+01 -.601E+01 -.101E+01   0.174E-02 -.339E-02 0.127E-02
   -.769E+02 0.480E+02 0.474E+02   0.784E+02 -.516E+02 -.502E+02   -.177E+01 0.364E+01 0.302E+01   -.320E-02 -.428E-02 -.150E-03
   -.725E+02 0.483E+02 0.564E+02   0.885E+02 -.703E+02 -.733E+02   -.166E+02 0.223E+02 0.176E+02   -.602E-02 0.708E-02 0.292E-02
   -.505E+02 0.358E+02 -.173E+02   0.527E+02 -.399E+02 0.189E+02   -.233E+01 0.426E+01 -.194E+01   0.106E-02 -.404E-02 0.855E-03
   -.358E+01 -.253E+02 0.664E+02   0.347E+01 0.273E+02 -.705E+02   0.509E-01 -.157E+01 0.471E+01   0.363E-02 -.466E-02 0.400E-03
   0.107E+03 -.738E+02 -.359E+02   -.133E+03 0.912E+02 0.317E+02   0.263E+02 -.182E+02 0.328E+01   0.167E-01 0.630E-02 0.162E-01
   0.126E+02 -.331E+02 0.469E+02   -.157E+02 0.303E+02 -.508E+02   0.326E+01 0.276E+01 0.420E+01   0.621E-03 0.478E-02 0.264E-02
 -----------------------------------------------------------------------------------------------
   -.989E+00 0.160E+02 -.690E+01   -.426E-13 0.284E-13 0.497E-13   0.959E+00 -.160E+02 0.690E+01   0.280E-01 0.242E-01 0.158E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.24709      2.54721      4.59756         1.064268     -0.240069      0.709699
      0.96484      2.90665      4.47246        -0.572670      0.894982     -0.260024
     -0.59023      1.57999      2.71803        -0.129602      0.311032     -1.092448
     -0.80749      5.28564      0.01536        -0.251615     -0.362281     -0.331039
      0.43394      0.28479      3.23879        -0.409538      0.124439     -0.376329
      0.49993     -1.50902      2.89420         0.190856     -0.082359      0.419314
      1.74502      0.62659      2.96491         0.186340     -0.558161     -0.081466
     -0.86390      2.77900      0.62088         0.262914     -0.080273      0.328385
      2.10268     -0.80889      2.62312        -0.231363      0.005539      0.164683
     -0.38853      1.70187      1.37949        -0.628758      0.269964      0.733729
     -0.37776      4.33087      1.00648        -0.163825      0.164810     -0.263355
      2.29460     -1.50019      4.23487        -0.055162      0.410388      0.635515
      2.02166     -0.54550      5.24099         0.564815     -0.779514     -0.833044
     -1.39574      2.76870      3.23754         0.173341     -0.078498      0.246379
 -----------------------------------------------------------------------------------
    total drift:                               -0.002427     -0.005668      0.002356


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -98.49812024 eV

  energy  without entropy=      -98.49972750  energy(sigma->0) =      -98.49852205
 
 d Force = 0.1456122E-01[-0.175E-01, 0.466E-01]  d Energy = 0.4530980E-01-0.307E-01
 d Force =-0.3274266E+01[-0.344E+01,-0.311E+01]  d Ewald  =-0.2760707E+02 0.243E+02


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


    POTLOK:  cpu time    0.0460: real time    0.0469


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


 Steepest descent step on ions:
 trial-energy change:   -0.045310  1 .order   -0.048945   -0.367204    0.269313
  (g-gl).g = 0.367E+00      g.g   = 0.367E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.460E-01   g(Stress)= 0.321E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.56849  (harmonic =   0.57690) maximal distance =0.01023556
 next E    =   -98.556518   (d E  =  -0.10371)


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


    WAVPRE:  cpu time    0.0481: real time    0.0500
    FEWALD:  cpu time    0.0006: real time    0.0006
    GENKIN:  cpu time    0.0407: real time    0.0413
    ORTHCH:  cpu time    0.2534: real time    0.2594
     LOOP+:  cpu time   43.0269: real time   43.7668


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0452
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    4.3258: real time    4.3883
       DOS:  cpu time    0.0077: real time    0.0078
    CHARGE:  cpu time    0.3553: real time    0.3624
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.7364: real time    4.8087

 eigenvalue-minimisations  : 11784
 total energy-change (2. order) :-0.1704091E+00  (-0.4864128E+00)
 number of electron      60.0000000 magnetization 
 augmentation part        3.7953909 magnetization 

 Broyden mixing:
  rms(total) = 0.24371E+00    rms(broyden)= 0.24357E+00
  rms(prec ) = 0.39611E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09345939
  Ewald energy   TEWEN  =     -2071.83328434
  -Hartree energ DENC   =     -1197.40864083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       231.89369250
  PAW double counting   =      5450.12539634    -5456.24725297
  entropy T*S    EENTRO =         0.00163668
  eigenvalues    EBANDS =      -361.21910969
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.66853584 eV

  energy without entropy =      -98.67017252  energy(sigma->0) =      -98.66894501


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0447
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.7901: real time    0.8029
  RMM-DIIS:  cpu time    3.3160: real time    3.3505
    ORTHCH:  cpu time    0.0537: real time    0.0542
       DOS:  cpu time    0.0077: real time    0.0078
    CHARGE:  cpu time    0.3618: real time    0.3649
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.5763: real time    4.6302

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.1042838E+00  (-0.3623114E-01)
 number of electron      60.0000000 magnetization 
 augmentation part        3.8610000 magnetization 

 Broyden mixing:
  rms(total) = 0.65185E-01    rms(broyden)= 0.65101E-01
  rms(prec ) = 0.10079E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1914
  1.1914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09345939
  Ewald energy   TEWEN  =     -2071.83328434
  -Hartree energ DENC   =     -1186.48680916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       231.21121294
  PAW double counting   =      5494.62030129    -5500.68491859
  entropy T*S    EENTRO =         0.00167467
  eigenvalues    EBANDS =      -371.41145528
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.56425202 eV

  energy without entropy =      -98.56592669  energy(sigma->0) =      -98.56467068


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




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0445
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.8048: real time    0.8077
  RMM-DIIS:  cpu time    3.3346: real time    3.3697
    ORTHCH:  cpu time    0.0543: real time    0.0548
       DOS:  cpu time    0.0078: real time    0.0078
    CHARGE:  cpu time    0.3596: real time    0.3620
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    4.6084: real time    4.6516

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.6706531E-02  (-0.1784655E-02)
 number of electron      60.0000000 magnetization 
 augmentation part        3.8673352 magnetization 

 Broyden mixing:
  rms(total) = 0.29845E-01    rms(broyden)= 0.29830E-01
  rms(prec ) = 0.47235E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4461
  1.0814  1.8109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09345939
  Ewald energy   TEWEN  =     -2071.83328434
  -Hartree energ DENC   =     -1185.27411615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       231.13214582
  PAW double counting   =      5528.97386257    -5535.12089719
  entropy T*S    EENTRO =         0.00166441
  eigenvalues    EBANDS =      -372.45594706
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.55754548 eV

  energy without entropy =      -98.55920989  energy(sigma->0) =      -98.55796159


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0463
    SETDIJ:  cpu time    0.0037: real time    0.0037
    EDDIAG:  cpu time    0.7926: real time    0.8034
  RMM-DIIS:  cpu time    3.3085: real time    3.3625
    ORTHCH:  cpu time    0.0533: real time    0.0544
       DOS:  cpu time    0.0069: real time    0.0070
    CHARGE:  cpu time    0.3544: real time    0.3624
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    4.5632: real time    4.6412

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) : 0.2032134E-02  (-0.2747340E-03)
 number of electron      60.0000000 magnetization 
 augmentation part        3.8635854 magnetization 

 Broyden mixing:
  rms(total) = 0.98421E-02    rms(broyden)= 0.98394E-02
  rms(prec ) = 0.14905E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4396
  2.2591  1.0299  1.0299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09345939
  Ewald energy   TEWEN  =     -2071.83328434
  -Hartree energ DENC   =     -1185.36396110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       231.13482864
  PAW double counting   =      5555.27082692    -5561.49777342
  entropy T*S    EENTRO =         0.00167183
  eigenvalues    EBANDS =      -372.28684834
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.55551335 eV

  energy without entropy =      -98.55718518  energy(sigma->0) =      -98.55593131


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0447
    SETDIJ:  cpu time    0.0036: real time    0.0036
    EDDIAG:  cpu time    0.7958: real time    0.8041
  RMM-DIIS:  cpu time    2.6408: real time    2.6585
    ORTHCH:  cpu time    0.0531: real time    0.0541
       DOS:  cpu time    0.0077: real time    0.0079
    CHARGE:  cpu time    0.3608: real time    0.3638
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    3.9060: real time    3.9385

 eigenvalue-minimisations  :  7579
 total energy-change (2. order) : 0.1425420E-03  (-0.4012904E-04)
 number of electron      60.0000000 magnetization 
 augmentation part        3.8637920 magnetization 

 Broyden mixing:
  rms(total) = 0.20458E-02    rms(broyden)= 0.20426E-02
  rms(prec ) = 0.34108E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4365
  2.2510  1.0427  1.0427  1.4097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09345939
  Ewald energy   TEWEN  =     -2071.83328434
  -Hartree energ DENC   =     -1185.11077540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       231.11841020
  PAW double counting   =      5564.07232556    -5570.32203541
  entropy T*S    EENTRO =         0.00166759
  eigenvalues    EBANDS =      -372.50070547
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.55537081 eV

  energy without entropy =      -98.55703840  energy(sigma->0) =      -98.55578771


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




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0451
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.8039: real time    0.8075
  RMM-DIIS:  cpu time    2.2802: real time    2.3100
    ORTHCH:  cpu time    0.0572: real time    0.0575
       DOS:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.1946: real time    3.2314

 eigenvalue-minimisations  :  6084
 total energy-change (2. order) :-0.4982669E-05  (-0.3814231E-05)
 number of electron      60.0000000 magnetization 
 augmentation part        3.8637920 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       143.09345939
  Ewald energy   TEWEN  =     -2071.83328434
  -Hartree energ DENC   =     -1185.09605586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       231.11745553
  PAW double counting   =      5564.18592911    -5570.43530033
  entropy T*S    EENTRO =         0.00166873
  eigenvalues    EBANDS =      -372.51481509
  atomic energy  EATOM  =      3162.92556708
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -98.55537579 eV

  energy without entropy =      -98.55704452  energy(sigma->0) =      -98.55579297


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7215  0.7672  0.7215  0.7672  0.7215  0.7672  0.7215  0.7672  0.7215)
  (the norm of the test charge is              1.0000)
       1 -31.7220       2 -73.8574       3 -31.0325       4 -73.5489       5 -30.1491
       6 -30.7060       7 -73.4225       8 -30.0144       9 -29.0800      10 -73.7729
      11 -28.6275      12 -30.7476      13 -73.5419      14 -75.6514
 
 
 
 E-fermi :   2.8432     XC(G=0):  -9.8327     alpha+bet : -9.8916


