 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.30  15:07:35
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Na_pv 19Sep2006               
   VRHFIN =Na: p6s1                                                             
   LEXCH  = PE                                                                  
   EATOM  =   766.0439 eV,   56.3026 Ry                                         
                                                                                
   TITEL  = PAW_PBE Na_pv 19Sep2006                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.800    partial core radius                                     
   POMASS =   22.990; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.200    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  259.561; ENMIN  =  194.671 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  368.056                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.245    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.259    radius for radial grids                                 
   RDEPT  =    1.738    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    5 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1033.6933   2.0000                                         
     2  0  0.50       -56.7526   2.0000                                         
     2  1  1.50       -28.6721   6.0000                                         
     3  0  0.50        -2.7440   1.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -28.6720912     23  2.000                                             
     1      6.8029130     23  2.000                                             
     0     -2.7439560     23  2.200                                             
     0     34.0145650     23  2.200                                             
     2     -1.3605826     23  2.200                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
   VRHFIN =Mg: s2p0                                                             
   LEXCH  = PE                                                                  
   EATOM  =    23.0369 eV,    1.6932 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mg 13Apr2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   24.305; ZVAL   =    2.000    mass and valenz                      
   RCORE  =    2.000    outmost cutoff radius                                   
   RWIGS  =    2.880; RWIGS  =    1.524    wigner-seitz radius (au A)           
   ENMAX  =  200.000; ENMIN  =  100.000 eV                                      
   RCLOC  =    1.506    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  454.734                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.045    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.025    radius for radial grids                                 
   RDEPT  =    1.942    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1259.6230   2.0000                                         
     2  0  0.50       -79.8442   2.0000                                         
     2  1  1.50       -46.6121   6.0000                                         
     3  0  0.50        -4.7055   2.0000                                         
     3  1  0.50        -1.3660   0.0000                                         
     3  2  1.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -4.7054661     23  2.000                                             
     0     27.2116520     23  2.000                                             
     1      1.3605826     23  2.000                                             
     1     27.2116520     23  2.000                                             
     2     -1.3605826     23  2.000                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Na_pv 19Sep2006               :
 energy of atom  1       EATOM= -766.0439
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  3       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  5       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  6       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  7       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  8       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Na Mg Mn  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Na Mg Mn  H  C  N Cl  O                 
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.980  0.977  0.364-
   2  0.367  0.982  0.982- 210 2.73
   3  0.976  0.363  0.978-
   4  0.865  0.000  0.503- 119 2.11 116 2.11 113 2.16 118 2.19 209 2.59   9 3.65
   5  0.139  0.001  0.505- 114 2.12 117 2.12 115 2.14 120 2.15 209 2.60
   6  0.503  0.138  0.003- 125 2.12 122 2.12 123 2.14 128 2.16 210 2.53  13 3.59  14 3.59
   7  0.000  0.503  0.866- 135 2.11 132 2.11 129 2.16 134 2.19 211 2.58  11 3.63
   8  0.002  0.502  0.140- 133 2.12 130 2.12 131 2.14 136 2.15 211 2.60  12 3.64
   9  0.002  0.864  0.504- 137 2.12 142 2.14 143 2.19 140 2.21 209 2.56   4 3.65
  10  0.002  0.138  0.504- 139 2.11 144 2.12 141 2.14 138 2.14 209 2.61
  11  0.864  0.502  0.002- 148 2.11 151 2.12 150 2.17 145 2.19 211 2.58   7 3.63
  12  0.138  0.502  0.004- 149 2.12 146 2.12 152 2.14 147 2.15 211 2.59   8 3.64
  13  0.503  0.000  0.134- 159 2.12 153 2.13 156 2.14 158 2.16 210 2.51   6 3.59
  14  0.502  0.002  0.870- 157 2.11 154 2.12 155 2.16 160 2.22 210 2.48   6 3.59
  15  0.509  0.841  0.995- 212 1.79 127 2.04 124 2.05 121 2.06
  16  0.888  0.728  0.274-  41 1.09
  17  0.103  0.265  0.740-  42 1.09
  18  0.106  0.266  0.268-  43 1.09
  19  0.895  0.734  0.736-  44 1.09
  20  0.113  0.729  0.730-  45 1.09
  21  0.903  0.262  0.263-  46 1.09
  22  0.888  0.273  0.727-  47 1.09
  23  0.104  0.740  0.265-  48 1.09
  24  0.275  0.890  0.735-  49 1.09
  25  0.739  0.103  0.266-  50 1.09
  26  0.266  0.104  0.267-  51 1.09
  27  0.736  0.898  0.736-  52 1.09
  28  0.726  0.112  0.727-  53 1.09
  29  0.265  0.902  0.262-  54 1.09
  30  0.726  0.890  0.269-  55 1.09
  31  0.265  0.106  0.738-  56 1.09
  32  0.727  0.273  0.889-  57 1.09
  33  0.264  0.739  0.103-  58 1.09
  34  0.267  0.266  0.107-  59 1.09
  35  0.736  0.738  0.899-  60 1.09
  36  0.728  0.725  0.111-  61 1.09
  37  0.264  0.265  0.902-  62 1.09
  38  0.274  0.723  0.891-  63 1.09
  39  0.738  0.264  0.105-  64 1.09
  40  0.423  0.757  0.033- 212 0.98
  41  0.841  0.751  0.250-  16 1.09 109 1.40  89 1.40
  42  0.150  0.242  0.763-  17 1.09  90 1.40 110 1.40
  43  0.152  0.242  0.245-  18 1.09 107 1.40  91 1.40
  44  0.848  0.758  0.759-  19 1.09  92 1.40 108 1.40
  45  0.161  0.751  0.754-  20 1.09 111 1.40  93 1.40
  46  0.855  0.239  0.241-  21 1.09  94 1.40 112 1.40
  47  0.841  0.250  0.750-  22 1.09 105 1.40  95 1.40
  48  0.151  0.763  0.241-  23 1.09 106 1.40  96 1.40
  49  0.251  0.842  0.757-  24 1.09  93 1.40  97 1.41
  50  0.763  0.150  0.242-  25 1.09  94 1.40  98 1.40
  51  0.243  0.151  0.244-  26 1.09  99 1.40  91 1.40
  52  0.759  0.850  0.760-  27 1.09 100 1.40  92 1.40
  53  0.749  0.160  0.750-  28 1.09 101 1.40  95 1.40
  54  0.241  0.855  0.240-  29 1.09  96 1.40 102 1.40
  55  0.750  0.842  0.247-  30 1.09 103 1.40  89 1.41
  56  0.242  0.152  0.762-  31 1.09 104 1.40  90 1.40
  57  0.750  0.250  0.841-  32 1.09 105 1.40 101 1.40
  58  0.241  0.763  0.150-  33 1.09 102 1.40 106 1.40
  59  0.243  0.242  0.154-  34 1.09 107 1.40  99 1.40
  60  0.759  0.760  0.851-  35 1.09 108 1.40 100 1.40
  61  0.751  0.749  0.158-  36 1.09 109 1.40 103 1.40
  62  0.241  0.242  0.854-  37 1.09 104 1.40 110 1.40
  63  0.251  0.748  0.845-  38 1.09  97 1.40 111 1.40
  64  0.762  0.241  0.152-  39 1.09 112 1.40  98 1.40
  65  0.843  0.845  0.341- 161 1.36 188 1.36  89 1.47
  66  0.151  0.152  0.668- 187 1.35 162 1.35  90 1.46
  67  0.151  0.150  0.338- 163 1.35 186 1.35  91 1.46
  68  0.850  0.850  0.666- 164 1.35 185 1.35  92 1.46
  69  0.159  0.845  0.662- 165 1.35 190 1.35  93 1.47
  70  0.857  0.146  0.333- 166 1.35 189 1.36  94 1.46
  71  0.842  0.157  0.658- 167 1.35 192 1.35  95 1.46
  72  0.149  0.857  0.334- 191 1.35 168 1.36  96 1.46
  73  0.345  0.840  0.850- 208 1.36 169 1.36  97 1.47
  74  0.668  0.150  0.152- 170 1.35 207 1.35  98 1.46
  75  0.337  0.150  0.152- 171 1.35 206 1.35  99 1.46
  76  0.667  0.853  0.853- 172 1.35 205 1.36 100 1.46
  77  0.657  0.158  0.843- 202 1.35 173 1.35 101 1.46
  78  0.332  0.858  0.145- 174 1.35 201 1.36 102 1.46
  79  0.658  0.841  0.152- 175 1.35 204 1.36 103 1.47
  80  0.333  0.149  0.856- 203 1.35 176 1.36 104 1.46
  81  0.844  0.342  0.844- 198 1.36 177 1.36 105 1.46
  82  0.150  0.668  0.151- 197 1.35 178 1.35 106 1.46
  83  0.152  0.336  0.153- 200 1.35 179 1.35 107 1.46
  84  0.850  0.666  0.852- 199 1.35 180 1.35 108 1.46
  85  0.843  0.657  0.159- 196 1.35 181 1.35 109 1.46
  86  0.147  0.333  0.858- 182 1.35 195 1.36 110 1.46
  87  0.158  0.657  0.845- 183 1.35 194 1.35 111 1.46
  88  0.857  0.332  0.148- 193 1.35 184 1.36 112 1.46
  89  0.810  0.812  0.279-  41 1.40  55 1.41  65 1.47
  90  0.181  0.183  0.732-  56 1.40  42 1.40  66 1.46
  91  0.183  0.181  0.274-  43 1.40  51 1.40  67 1.46
  92  0.818  0.819  0.729-  44 1.40  52 1.40  68 1.46
  93  0.191  0.812  0.725-  45 1.40  49 1.40  69 1.47
  94  0.824  0.179  0.271-  50 1.40  46 1.40  70 1.46
  95  0.810  0.190  0.720-  53 1.40  47 1.40  71 1.46
  96  0.181  0.824  0.271-  48 1.40  54 1.40  72 1.46
  97  0.282  0.810  0.816-  63 1.40  49 1.41  73 1.47
  98  0.732  0.181  0.182-  50 1.40  64 1.40  74 1.46
  99  0.273  0.181  0.184-  51 1.40  59 1.40  75 1.46
 100  0.729  0.821  0.821-  60 1.40  52 1.40  76 1.46
 101  0.719  0.190  0.811-  53 1.40  57 1.40  77 1.46
 102  0.271  0.824  0.179-  58 1.40  54 1.40  78 1.46
 103  0.720  0.810  0.187-  61 1.40  55 1.40  79 1.47
 104  0.271  0.182  0.823-  56 1.40  62 1.40  80 1.46
 105  0.811  0.280  0.811-  57 1.40  47 1.40  81 1.46
 106  0.181  0.732  0.181-  48 1.40  58 1.40  82 1.46
 107  0.183  0.273  0.184-  43 1.40  59 1.40  83 1.46
 108  0.818  0.729  0.820-  60 1.40  44 1.40  84 1.46
 109  0.811  0.720  0.190-  61 1.40  41 1.40  85 1.46
 110  0.180  0.272  0.824-  42 1.40  62 1.40  86 1.46
 111  0.190  0.719  0.814-  45 1.40  63 1.40  87 1.46
 112  0.824  0.270  0.181-  64 1.40  46 1.40  88 1.46
 113  0.865  0.916  0.425- 161 1.33 140 1.36   4 2.16
 114  0.133  0.083  0.581- 162 1.32 139 1.35   5 2.12
 115  0.134  0.082  0.425- 163 1.33 138 1.35   5 2.14
 116  0.870  0.919  0.580- 164 1.32 137 1.35   4 2.11
 117  0.139  0.916  0.577- 165 1.32 142 1.35   5 2.12
 118  0.882  0.073  0.415- 166 1.33 141 1.35   4 2.19
 119  0.863  0.088  0.572- 167 1.32 144 1.35   4 2.11
 120  0.133  0.923  0.423- 168 1.32 143 1.35   5 2.15
 121  0.435  0.851  0.916- 169 1.32 160 1.36  15 2.06
 122  0.580  0.133  0.085- 170 1.32 159 1.35   6 2.12
 123  0.424  0.134  0.084- 171 1.32 158 1.35   6 2.14
 124  0.582  0.874  0.923- 172 1.32 157 1.35  15 2.05
 125  0.573  0.140  0.915- 173 1.32 154 1.35   6 2.12
 126  0.409  0.888  0.069- 174 1.34 153 1.35
 127  0.574  0.857  0.080- 175 1.32 156 1.36  15 2.04
 128  0.419  0.129  0.925- 176 1.32 155 1.35   6 2.16
 129  0.916  0.426  0.866- 177 1.33 150 1.36   7 2.16
 130  0.083  0.580  0.135- 178 1.32 149 1.35   8 2.12
 131  0.084  0.424  0.136- 179 1.32 152 1.35   8 2.14
 132  0.919  0.580  0.872- 180 1.32 151 1.35   7 2.11
 133  0.915  0.573  0.140- 181 1.32 148 1.35   8 2.12
 134  0.073  0.414  0.883- 182 1.33 147 1.35   7 2.19
 135  0.088  0.571  0.864- 183 1.32 146 1.35   7 2.11
 136  0.925  0.419  0.131- 184 1.32 145 1.35   8 2.15
 137  0.920  0.868  0.580- 185 1.32 116 1.35   9 2.12
 138  0.083  0.132  0.425- 186 1.32 115 1.35  10 2.14
 139  0.083  0.133  0.581- 187 1.32 114 1.35  10 2.11
 140  0.917  0.867  0.423- 188 1.33 113 1.36   9 2.21
 141  0.925  0.130  0.421- 189 1.32 118 1.35  10 2.14
 142  0.090  0.864  0.575- 190 1.32 117 1.35   9 2.14
 143  0.077  0.880  0.417- 191 1.33 120 1.35   9 2.19
 144  0.915  0.137  0.574- 192 1.32 119 1.35  10 2.12
 145  0.882  0.413  0.075- 193 1.33 136 1.35  11 2.19
 146  0.137  0.573  0.917- 194 1.32 135 1.35  12 2.12
 147  0.129  0.420  0.927- 195 1.32 134 1.35  12 2.15
 148  0.863  0.570  0.090- 196 1.32 133 1.35  11 2.11
 149  0.133  0.580  0.084- 197 1.32 130 1.35  12 2.12
 150  0.866  0.425  0.917- 198 1.33 129 1.36  11 2.17
 151  0.869  0.580  0.922- 199 1.32 132 1.35  11 2.12
 152  0.134  0.424  0.085- 200 1.32 131 1.35  12 2.14
 153  0.420  0.925  0.129- 201 1.32 126 1.35  13 2.13
 154  0.571  0.089  0.865- 202 1.32 125 1.35  14 2.12
 155  0.414  0.074  0.880- 203 1.33 128 1.35  14 2.16
 156  0.573  0.911  0.127- 204 1.32 127 1.36  13 2.14
 157  0.580  0.922  0.871- 205 1.32 124 1.35  14 2.11
 158  0.424  0.082  0.132- 206 1.33 123 1.35  13 2.16
 159  0.581  0.082  0.134- 207 1.32 122 1.35  13 2.12
 160  0.427  0.912  0.879- 208 1.33 121 1.36  14 2.22
 161  0.819  0.904  0.374- 113 1.33  65 1.36
 162  0.176  0.094  0.635- 114 1.32  66 1.35
 163  0.177  0.092  0.371- 115 1.33  67 1.35
 164  0.826  0.909  0.633- 116 1.32  68 1.35
 165  0.182  0.905  0.631- 117 1.32  69 1.35
 166  0.840  0.082  0.359- 118 1.33  70 1.35
 167  0.817  0.100  0.624- 119 1.32  71 1.35
 168  0.179  0.910  0.371- 120 1.32  72 1.36
 169  0.385  0.806  0.899- 121 1.32  73 1.36
 170  0.633  0.177  0.095- 122 1.32  74 1.35
 171  0.370  0.177  0.095- 123 1.32  75 1.35
 172  0.636  0.830  0.913- 124 1.32  76 1.35
 173  0.626  0.183  0.903- 125 1.32  77 1.35
 174  0.353  0.845  0.078- 126 1.34  78 1.35
 175  0.626  0.813  0.094- 127 1.32  79 1.35
 176  0.369  0.176  0.911- 128 1.32  80 1.36
 177  0.903  0.374  0.820- 129 1.33  81 1.36
 178  0.093  0.635  0.177- 130 1.32  82 1.35
 179  0.094  0.370  0.179- 131 1.32  83 1.35
 180  0.909  0.633  0.828- 132 1.32  84 1.35
 181  0.903  0.626  0.183- 133 1.32  85 1.35
 182  0.083  0.359  0.840- 134 1.33  86 1.35
 183  0.100  0.623  0.819- 135 1.32  87 1.35
 184  0.911  0.369  0.177- 136 1.32  88 1.36
 185  0.909  0.824  0.633- 137 1.32  68 1.35
 186  0.093  0.175  0.371- 138 1.32  67 1.35
 187  0.092  0.177  0.635- 139 1.32  66 1.35
 188  0.904  0.822  0.371- 140 1.33  65 1.36
 189  0.911  0.176  0.371- 141 1.32  70 1.36
 190  0.101  0.819  0.628- 142 1.32  69 1.35
 191  0.086  0.838  0.361- 143 1.33  72 1.35
 192  0.903  0.181  0.627- 144 1.32  71 1.35
 193  0.838  0.358  0.084- 145 1.33  88 1.35
 194  0.181  0.626  0.905- 146 1.32  87 1.35
 195  0.176  0.370  0.912- 147 1.32  86 1.36
 196  0.818  0.622  0.101- 148 1.32  85 1.35
 197  0.176  0.635  0.093- 149 1.32  82 1.35
 198  0.820  0.373  0.905- 150 1.33  81 1.36
 199  0.825  0.633  0.911- 151 1.32  84 1.35
 200  0.177  0.369  0.095- 152 1.32  83 1.35
 201  0.373  0.907  0.177- 153 1.32  78 1.36
 202  0.623  0.100  0.819- 154 1.32  77 1.35
 203  0.360  0.085  0.836- 155 1.33  80 1.35
 204  0.625  0.901  0.172- 156 1.32  79 1.36
 205  0.632  0.911  0.827- 157 1.32  76 1.36
 206  0.369  0.091  0.176- 158 1.33  75 1.35
 207  0.635  0.091  0.177- 159 1.32  74 1.35
 208  0.370  0.905  0.837- 160 1.33  73 1.36
 209  0.002  0.000  0.507-   9 2.56   4 2.59   5 2.60  10 2.61
 210  0.509  0.004  0.001-  14 2.48  13 2.51   6 2.53   2 2.73
 211  0.001  0.505  0.003-  11 2.58   7 2.58  12 2.59   8 2.60
 212  0.474  0.758  0.025-  40 0.98  15 1.79
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    212
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18962
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =               3  11   1  25  72  96   3   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.66, 12.66, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.32, 25.32, 25.32 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Na Mg Mn  H  C  N Cl  O                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.16 35.15 35.16*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.817E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  22.99 24.30 54.94  1.00 12.01 14.00 35.45 16.00
  Ionic Valenz
   ZVAL   =   7.00  2.00 13.00  1.00  4.00  5.00  7.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     876.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.89       215.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828452  1.565547  9.338115  0.686332
  Thomas-Fermi vector in A             =   1.940830
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          112
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     6759.70
      direct lattice vectors                 reciprocal lattice vectors
    18.908800000  0.000000000  0.000000000     0.052885429 -0.000026675  0.000066928
     0.009536340 18.906297595  0.000000000     0.000000000  0.052892429 -0.000017481
    -0.023926123  0.006249364 18.908483830     0.000000000  0.000000000  0.052886313

  length of vectors
    18.908800000 18.906300000 18.908500000     0.052885478  0.052892432  0.052886313


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     6759.70
      direct lattice vectors                 reciprocal lattice vectors
    18.908800000  0.000000000  0.000000000     0.052885429 -0.000026675  0.000066928
     0.009536340 18.906297595  0.000000000     0.000000000  0.052892429 -0.000017481
    -0.023926123  0.006249364 18.908483830     0.000000000  0.000000000  0.052886313

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.97964352  0.97658535  0.36430578
   0.36747194  0.98160129  0.98153719
   0.97638265  0.36329195  0.97837247
   0.86497408  0.00017385  0.50294567
   0.13945767  0.00144632  0.50492732
   0.50281698  0.13765372  0.00285639
   0.00005502  0.50269424  0.86617627
   0.00228848  0.50236458  0.14014344
   0.00219569  0.86442849  0.50368660
   0.00193782  0.13778854  0.50387541
   0.86445169  0.50186224  0.00209271
   0.13783487  0.50240062  0.00389032
   0.50345528  0.00012563  0.13359506
   0.50150384  0.00164557  0.87023794
   0.50855204  0.84061036  0.99536378
   0.88780708  0.72841223  0.27388394
   0.10259506  0.26543625  0.73980601
   0.10575163  0.26575499  0.26835467
   0.89452056  0.73377791  0.73550688
   0.11324725  0.72891053  0.72977401
   0.90285976  0.26195736  0.26342884
   0.88817840  0.27279193  0.72720267
   0.10430467  0.73981228  0.26544963
   0.27480021  0.88988859  0.73469825
   0.73922605  0.10283818  0.26574103
   0.26648552  0.10366907  0.26749210
   0.73576643  0.89771569  0.73606536
   0.72593021  0.11248407  0.72689911
   0.26471618  0.90230568  0.26247319
   0.72610753  0.88984786  0.26907340
   0.26535108  0.10579054  0.73808086
   0.72687248  0.27319503  0.88863762
   0.26355766  0.73918163  0.10274277
   0.26688548  0.26589454  0.10699166
   0.73571163  0.73768499  0.89896790
   0.72781204  0.72484652  0.11137487
   0.26357181  0.26464321  0.90196127
   0.27429693  0.72329658  0.89121953
   0.73837408  0.26437459  0.10485981
   0.42267563  0.75698993  0.03250869
   0.84060885  0.75115281  0.24984817
   0.14998133  0.24226961  0.76306806
   0.15248945  0.24200888  0.24451723
   0.84804095  0.75809106  0.75925971
   0.16059878  0.75130941  0.75377593
   0.85498971  0.23924384  0.24078028
   0.84067786  0.24995749  0.75035683
   0.15103378  0.76340758  0.24147626
   0.25139315  0.84202058  0.75660535
   0.76298730  0.14964788  0.24204902
   0.24294617  0.15075586  0.24400793
   0.75871783  0.85034329  0.75954318
   0.74934181  0.15972362  0.75012254
   0.24124790  0.85477290  0.23989337
   0.74960356  0.84201337  0.24716101
   0.24162087  0.15244007  0.76211663
   0.74995719  0.25018188  0.84118484
   0.24069413  0.76317500  0.14983539
   0.24312857  0.24209760  0.15373522
   0.75873230  0.76026996  0.85126868
   0.75054877  0.74912499  0.15842307
   0.24062098  0.24180309  0.85429430
   0.25120337  0.74826185  0.84468169
   0.76248735  0.24059196  0.15151611
   0.84320579  0.84527767  0.34064921
   0.15050015  0.15175499  0.66807525
   0.15134252  0.14985897  0.33789806
   0.85043370  0.84985653  0.66560493
   0.15892777  0.84498788  0.66210121
   0.85742793  0.14621472  0.33300660
   0.84248514  0.15731534  0.65757308
   0.14908249  0.85665083  0.33353600
   0.34458001  0.83962007  0.85017234
   0.66754939  0.15007378  0.15209469
   0.33657732  0.15007014  0.15189637
   0.66666952  0.85338704  0.85299489
   0.65675029  0.15825676  0.84339179
   0.33181898  0.85763443  0.14534005
   0.65762929  0.84082298  0.15209363
   0.33298790  0.14853206  0.85588724
   0.84357572  0.34190698  0.84405974
   0.15022022  0.66826385  0.15116812
   0.15164468  0.33631875  0.15322752
   0.84985493  0.66582748  0.85247819
   0.84333633  0.65660860  0.15880861
   0.14656528  0.33303191  0.85761768
   0.15778090  0.65667425  0.84508785
   0.85685964  0.33167019  0.14797643
   0.81007362  0.81230440  0.27862678
   0.18117420  0.18278336  0.73182758
   0.18262126  0.18121236  0.27446674
   0.81839563  0.81885124  0.72883263
   0.19101405  0.81249486  0.72492698
   0.82449076  0.17895125  0.27114707
   0.81002846  0.18967283  0.71992340
   0.18113780  0.82444208  0.27085778
   0.28155416  0.80961639  0.81634943
   0.73177731  0.18061708  0.18236364
   0.27323498  0.18122916  0.18364191
   0.72896046  0.82092176  0.82070092
   0.71928023  0.18995911  0.81072286
   0.27066457  0.82431059  0.17901858
   0.71988144  0.81028567  0.18688225
   0.27119570  0.18182062  0.82333571
   0.81060472  0.28013056  0.81099152
   0.18105283  0.73246479  0.18125462
   0.18280684  0.27251232  0.18418293
   0.81828939  0.72882078  0.82046875
   0.81083035  0.71956468  0.18979047
   0.17973748  0.27167715  0.82424218
   0.19043817  0.71933625  0.81363689
   0.82405762  0.26976306  0.18069667
   0.86477281  0.91632814  0.42524880
   0.13343781  0.08333459  0.58110370
   0.13387570  0.08191086  0.42547727
   0.87031302  0.91900635  0.57964933
   0.13880305  0.91563367  0.57722820
   0.88241327  0.07295550  0.41468581
   0.86260811  0.08791336  0.57186605
   0.13300341  0.92323838  0.42251775
   0.43499553  0.85090048  0.91565036
   0.57960726  0.13331008  0.08480479
   0.42403136  0.13400334  0.08367884
   0.58213348  0.87378190  0.92318137
   0.57295810  0.13953550  0.91535155
   0.40854142  0.88849291  0.06858456
   0.57375339  0.85682780  0.07979328
   0.41911689  0.12928745  0.92536346
   0.91569189  0.42553281  0.86570029
   0.08276846  0.58036361  0.13486327
   0.08388915  0.42419193  0.13618279
   0.91925484  0.57987888  0.87167274
   0.91497038  0.57253976  0.13967751
   0.07270601  0.41395417  0.88318028
   0.08815710  0.57103451  0.86435275
   0.92515766  0.41913232  0.13116335
   0.91999764  0.86777266  0.57956577
   0.08327205  0.13216297  0.42526413
   0.08266394  0.13342749  0.58088423
   0.91694714  0.86699443  0.42330311
   0.92514466  0.12985614  0.42103111
   0.08984923  0.86361987  0.57538987
   0.07669387  0.87955067  0.41656328
   0.91466978  0.13671798  0.57433690
   0.88156868  0.41336560  0.07472043
   0.13697727  0.57281773  0.91650500
   0.12915895  0.41969130  0.92673057
   0.86324710  0.57011400  0.09042449
   0.13292819  0.58018042  0.08423150
   0.86570766  0.42466531  0.91710315
   0.86861078  0.57973800  0.92184070
   0.13394457  0.42406377  0.08547962
   0.41982131  0.92501855  0.12866817
   0.57092479  0.08937906  0.86453944
   0.41357852  0.07400018  0.88017898
   0.57309443  0.91090957  0.12683619
   0.57957049  0.92221903  0.87088950
   0.42371316  0.08200454  0.13246805
   0.58064982  0.08174215  0.13419690
   0.42673379  0.91184907  0.87851729
   0.81850944  0.90371382  0.37404533
   0.17648159  0.09375712  0.63525136
   0.17693584  0.09180278  0.37113658
   0.82628286  0.90883761  0.63295873
   0.18242594  0.90495492  0.63092631
   0.83963773  0.08217341  0.35925197
   0.81694438  0.09978226  0.62356242
   0.17860990  0.90998773  0.37142957
   0.38457439  0.80561310  0.89913661
   0.63347329  0.17661819  0.09504041
   0.36992487  0.17708431  0.09462842
   0.63582572  0.83012729  0.91313244
   0.62613185  0.18309804  0.90311154
   0.35310848  0.84548661  0.07817866
   0.62584351  0.81275086  0.09447664
   0.36941010  0.17616593  0.91120844
   0.90284189  0.37412491  0.81979233
   0.09255568  0.63507155  0.17734262
   0.09377640  0.36962557  0.17905402
   0.90857248  0.63326028  0.82772792
   0.90348124  0.62618853  0.18296126
   0.08261229  0.35940530  0.83953056
   0.10016639  0.62315801  0.81914289
   0.91079314  0.36886978  0.17733786
   0.90860266  0.82394105  0.63292542
   0.09300120  0.17513650  0.37078013
   0.09228583  0.17681423  0.63488750
   0.90438594  0.82234951  0.37052151
   0.91064760  0.17606687  0.37082138
   0.10146483  0.81892844  0.62808632
   0.08574216  0.83755036  0.36063124
   0.90307423  0.18059955  0.62744534
   0.83845081  0.35835115  0.08426112
   0.18099430  0.62587091  0.90543642
   0.17570492  0.36994083  0.91185418
   0.81794092  0.62230409  0.10138888
   0.17569920  0.63474492  0.09337872
   0.82038148  0.37258840  0.90455587
   0.82463598  0.63309051  0.91089218
   0.17679859  0.36940319  0.09495632
   0.37297929  0.90694714  0.17720353
   0.62297772  0.10009690  0.81900855
   0.35963122  0.08519988  0.83621247
   0.62505979  0.90134952  0.17245328
   0.63213712  0.91055238  0.82661361
   0.36917549  0.09085504  0.17562222
   0.63530007  0.09125661  0.17688568
   0.36993846  0.90549121  0.83747275
   0.00180286  0.00002138  0.50656309
   0.50871876  0.00402259  0.00123701
   0.00070943  0.50540478  0.00267975
   0.47404074  0.75784542  0.02543514
 
 position of ions in cartesian coordinates  (Angst):
  18.52448000 18.46589000  6.88847000
   6.93433000 18.56458000 18.55938000
  18.44228000  6.87462000 18.49954000
  16.34359000  0.00643000  9.50994000
   2.62491000  0.03050000  9.54741000
   9.50891000  2.60254000  0.05401000
  -0.01489000  9.50950000 16.37808000
   0.04471000  9.49873000  2.64990000
   0.03771000 16.34629000  9.52395000
   0.02590000  2.60822000  9.52752000
  16.35048000  9.48837000  0.03957000
   2.61099000  9.49856000  0.07356000
   9.51654000  0.00321000  2.52608000
   9.46203000  0.03655000 16.45488000
   9.60031000 15.89905000 18.82082000
  16.78776000 13.77329000  5.17873000
   1.92478000  5.02304000 13.98861000
   1.99575000  5.02612000  5.07418000
  16.90371000 13.87762000 13.90732000
   2.13086000 13.78556000 13.79892000
  17.06819000  4.95429000  4.98104000
  16.77959000  5.16203000 13.75030000
   1.97298000 13.98877000  5.01925000
   5.18705000 16.82909000 13.89203000
  13.97250000  1.94595000  5.02476000
   5.03351000  1.96167000  5.05787000
  13.90341000 16.97708000 13.91788000
  13.71015000  2.13120000 13.74456000
   5.00779000 17.06090000  4.96297000
  13.73187000 16.82541000  5.08777000
   5.00082000  2.00472000 13.95599000
  13.72563000  5.17066000 16.80279000
   4.98815000 13.97583000  1.94271000
   5.04646000  5.02775000  2.02305000
  13.89695000 13.95251000 16.99812000
  13.76630000 13.70486000  2.10593000
   4.96477000  5.00906000 17.05472000
   5.17220000 13.68043000 16.85161000
  13.96178000  4.99900000  1.98274000
   7.99873000 14.31208000  0.61469000
  15.89609000 14.20308000  4.72425000
   2.82002000  4.58519000 14.42846000
   2.87985000  4.57702000  4.62345000
  16.02450000 14.33744000 14.35645000
   3.02586000 14.20919000 14.25276000
  16.16335000  4.52472000  4.55279000
  15.88064000  4.73046000 14.18811000
   2.85737000 14.43472000  4.56595000
   4.74347000 15.92422000 14.30626000
  14.42281000  2.83080000  4.57678000
   4.58942000  2.85176000  4.61382000
  14.33638000 16.08159000 14.36181000
  14.15273000  3.02447000 14.18368000
   4.56412000 16.16209000  4.53602000
  14.17622000 15.92090000  4.67344000
   4.55198000  2.88684000 14.41047000
  14.16305000  4.73527000 15.90553000
   4.55493000 14.42975000  2.83316000
   4.59590000  4.57813000  2.90690000
  14.33360000 14.37921000 16.09620000
  14.19533000 14.16417000  2.99554000
   4.53172000  4.57694000 16.15341000
   4.73688000 14.15214000 15.97165000
  14.41639000  4.54965000  2.86494000
  15.94392000 15.98320000  6.44116000
   2.83124000  2.87330000 12.63229000
   2.85505000  2.83539000  6.38914000
  16.07286000 16.07180000 12.58558000
   2.99735000 15.97973000 12.51933000
  16.20636000  2.76646000  6.29665000
  15.91615000  2.97836000 12.43371000
   2.81916000 16.19818000  6.30666000
   6.50326000 15.87942000 16.07547000
  12.62035000  2.83829000  2.87588000
   6.36207000  2.83822000  2.87213000
  12.59365000 16.13972000 16.12884000
  12.39969000  2.99732000 15.94726000
   6.27900000 16.21560000  2.74816000
  12.43936000 15.89780000  2.87586000
   6.27734000  2.81354000 16.18353000
  15.93407000  6.46947000 15.95989000
   2.84324000 12.63534000  2.85836000
   2.86696000  6.35950000  2.89730000
  16.05569000 12.59366000 16.11907000
  15.94894000 12.41503000  3.00283000
   2.75403000  6.30176000 16.21625000
   2.96949000 12.42056000 15.97933000
  16.20181000  6.27158000  2.79801000
  15.31860000 15.35941000  5.26841000
   3.41002000  3.46033000 13.83775000
   3.44831000  3.42777000  5.18975000
  15.46525000 15.48600000 13.78112000
   3.60225000 15.36580000 13.70727000
  15.58535000  3.38500000  5.12698000
  15.30125000  3.59051000 13.61266000
   3.42648000 15.58884000  5.12151000
   5.31204000 15.31195000 15.43593000
  13.83439000  3.41594000  3.44822000
   5.16388000  3.42752000  3.47239000
  13.77196000 15.52572000 15.51821000
  13.58314000  3.59649000 15.32954000
   5.12152000 15.58578000  3.38497000
  13.61535000 15.32067000  3.53366000
   5.11002000  3.44270000 15.56803000
  15.31083000  5.30130000 15.33462000
   3.42614000 13.84933000  3.42725000
   3.45485000  5.15335000  3.48262000
  15.46019000 13.78443000 15.51382000
  15.33415000 13.60549000  3.58865000
   3.38149000  5.14156000 15.58517000
   3.58835000 13.60507000 15.38464000
  15.58019000  5.10135000  3.41670000
  16.35038000 17.32703000  8.04081000
   2.51004000  1.57918000 10.98779000
   2.52203000  1.55129000  8.04513000
  16.45147000 17.37863000 10.96029000
   2.61952000 17.31485000 10.91451000
  16.67615000  1.38191000  7.84108000
  16.29804000  1.66569000 10.81312000
   2.51363000 17.45766000  7.98917000
   8.21145000 16.09310000 17.31356000
  10.95892000  2.52093000  1.60353000
   8.01720000  2.53403000  1.58224000
  10.99369000 16.52575000 17.45596000
  10.81338000  2.64382000 17.30791000
   7.73186000 16.79854000  1.29683000
  10.85525000 16.19994000  1.50877000
   7.90409000  2.45013000 17.49722000
  17.29798000  8.05066000 16.36908000
   1.56736000 10.97337000  2.55006000
   1.58703000  8.02075000  2.57501000
  17.36668000 10.96881000 16.48201000
  17.30311000 10.82548000  2.64109000
   1.35760000  7.83186000 16.69960000
   1.65171000 10.80155000 16.34360000
  17.49448000  7.92506000  2.48010000
  17.39046000 16.40999000 10.95871000
   1.56566000  2.50137000  8.04110000
   1.55045000  2.52625000 10.98364000
  17.33651000 16.39430000  8.00402000
  17.48454000  2.45773000  7.96106000
   1.69341000 16.33145000 10.87975000
   1.44861000 16.63165000  7.87658000
  17.28287000  2.58842000 10.85984000
  16.67156000  7.81568000  1.41285000
   2.57361000 10.83559000 17.32972000
   2.42407000  7.94060000 17.52307000
  16.32624000 10.77931000  1.70979000
   2.51703000 10.96959000  1.59269000
  16.35160000  8.03458000 17.34103000
  16.40786000 10.96646000 17.43061000
   2.53473000  8.01801000  1.61629000
   7.94406000 17.48948000  2.43292000
  10.77567000  1.69523000 16.34713000
   7.79992000  1.40457000 16.64285000
  10.84218000 17.22272000  2.39828000
  10.94694000 17.44119000 16.46720000
   8.00952000  1.55123000  2.50477000
  10.97696000  1.54628000  2.53746000
   8.05670000 17.24518000 16.61143000
  15.47670000 17.08822000  7.07263000
   3.32275000  1.77657000 12.01164000
   3.33764000  1.73797000  7.01763000
  15.61754000 17.18671000 11.96829000
   3.44299000 17.11329000 11.92986000
  15.86873000  1.55584000  6.79291000
  15.43347000  1.89041000 11.79062000
   3.37709000 17.20682000  7.02317000
   7.25801000 15.23678000 17.00131000
  11.97763000  3.33979000  1.79707000
   6.99426000  3.34860000  1.78928000
  12.00877000 15.70034000 17.26595000
  11.81954000  3.46735000 17.07647000
   6.68305000 15.98551000  1.47824000
  11.83944000 15.36670000  1.78641000
   6.96498000  3.33634000 17.22957000
  17.05561000  7.07844000 15.50103000
   1.75193000 12.00796000  3.35328000
   1.77244000  6.98937000  3.38564000
  17.16625000 11.97778000 15.65108000
  17.08534000 11.84005000  3.45952000
   1.54544000  6.80027000 15.87425000
   1.88037000 11.78673000 15.48875000
  17.22128000  6.97507000  3.35319000
  17.17330000 15.58163000 11.96766000
   1.75134000  3.31350000  7.01089000
   1.73151000  3.34687000 12.00476000
  17.09983000 15.54990000  7.00600000
  17.21206000  3.33109000  7.01167000
   1.91136000 15.48683000 11.87616000
   1.62064000 15.83723000  6.81899000
  17.06276000  3.41839000 11.86404000
  15.85550000  6.77562000  1.59325000
   3.40669000 11.83856000 17.12043000
   3.30408000  6.99991000 17.24178000
  15.46979000 11.76610000  1.91711000
   3.32608000 12.00126000  1.76565000
  15.49434000  7.04992000 17.10378000
  15.57712000 11.97509000 17.22359000
   3.34430000  6.98464000  1.79548000
   7.05700000 17.14812000  3.35065000
  11.76112000  1.89758000 15.48621000
   6.78100000  1.61604000 15.81151000
  11.82360000 17.04226000  3.26083000
  11.94186000 17.22034000 15.63001000
   6.97733000  1.71883000  3.32075000
  12.00940000  1.72643000  3.34464000
   6.98369000 17.12472000 15.83534000
   0.02197000  0.00357000  9.57834000
   9.61927000  0.07606000  0.02339000
   0.01817000  9.55535000  0.05067000
   8.97016000 14.32821000  0.48094000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   91003

 maximum and minimum number of plane-waves per node :      9107     9093

 maximum number of plane-waves:     91003
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -35   IYMIN=  -35   IZMIN=    0

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

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


 total amount of memory used by VASP on root node   192126. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41350. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48522. kBytes
 
     INWAV:  cpu time    6.1053: real time    6.1237
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          839 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.094
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0131: real time    0.0131


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


    POTLOK:  cpu time    0.8392: real time    0.8399
    SETDIJ:  cpu time    0.0433: real time    0.0433
    TRIAL :  cpu time   12.0576: real time   12.0750
    CORREC:  cpu time    4.5695: real time    4.5771
    CHARGE:  cpu time    1.2349: real time    1.2356
    --------------------------------------------
      LOOP:  cpu time   18.7660: real time   18.7934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1582274E+04  (-0.1004635E-05)
 number of electron     875.9999997 magnetization       4.0000003
 augmentation part       45.0525509 magnetization       2.5481294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       543.36518204
  Ewald energy   TEWEN  =     52537.27882057
  -Hartree energ DENC   =    -89387.98347111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2715.59822818
  PAW double counting   =     85101.52331649   -85034.54542026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10598.18870908
  atomic energy  EATOM  =     42540.67813026
  ---------------------------------------------------
  free energy    TOTEN  =     -1582.27392290 eV

  energy without entropy =    -1582.27392290  energy(sigma->0) =    -1582.27392290


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




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


    POTLOK:  cpu time    0.8205: real time    0.8211
    SETDIJ:  cpu time    0.0430: real time    0.0430
    TRIAL :  cpu time   12.2503: real time   12.2596
    CORREC:  cpu time    4.5476: real time    4.5519
    CHARGE:  cpu time    1.2332: real time    1.2345
    --------------------------------------------
      LOOP:  cpu time   18.8957: real time   18.9114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003413E-05  (-0.6488171E-06)
 number of electron     875.9999997 magnetization       4.0000003
 augmentation part       45.0525450 magnetization       2.5481307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       543.36518204
  Ewald energy   TEWEN  =     52537.27882057
  -Hartree energ DENC   =    -89387.96895561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2715.59774154
  PAW double counting   =     85101.54353735   -85034.56554096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10598.20283910
  atomic energy  EATOM  =     42540.67813026
  ---------------------------------------------------
  free energy    TOTEN  =     -1582.27392390 eV

  energy without entropy =    -1582.27392390  energy(sigma->0) =    -1582.27392390


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




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


    POTLOK:  cpu time    0.8210: real time    0.8216
    SETDIJ:  cpu time    0.0450: real time    0.0451
    TRIAL :  cpu time   12.1048: real time   12.1218
    CORREC:  cpu time    4.7744: real time    4.7801
    CHARGE:  cpu time    1.2296: real time    1.2315
    --------------------------------------------
      LOOP:  cpu time   18.9758: real time   19.0011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6537957E-06  (-0.2694711E-06)
 number of electron     875.9999997 magnetization       4.0000003
 augmentation part       45.0525499 magnetization       2.5481294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       543.36518204
  Ewald energy   TEWEN  =     52537.27882057
  -Hartree energ DENC   =    -89387.96642035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2715.59758095
  PAW double counting   =     85101.56538919   -85034.58744210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10598.20516513
  atomic energy  EATOM  =     42540.67813026
  ---------------------------------------------------
  free energy    TOTEN  =     -1582.27392456 eV

  energy without entropy =    -1582.27392456  energy(sigma->0) =    -1582.27392456


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


  average scaling for gradient   1.0094


 average (electrostatic) potential at core
  the test charge radii are     0.9254  1.0714  0.9577  0.5201  0.6991  0.7089  0.9406  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.9203       2 -53.5413       3 -53.8771       4 -44.2604       5 -44.0941
       6 -43.9052       7 -44.2592       8 -44.0775       9 -44.3906      10 -44.0698
      11 -44.2695      12 -44.0657      13 -43.9858      14 -44.2567      15 -78.6439
      16 -40.0457      17 -40.0997      18 -40.0490      19 -39.8429      20 -39.9767
      21 -40.1458      22 -40.0061      23 -40.1005      24 -40.1224      25 -40.0973
      26 -40.0448      27 -39.8916      28 -39.9259      29 -40.1388      30 -40.0966
      31 -40.0805      32 -39.9870      33 -40.1522      34 -40.0262      35 -39.8760
      36 -39.9523      37 -40.1322      38 -40.0858      39 -40.0829      40 -42.1820
      41 -56.9957      42 -57.0508      43 -56.9872      44 -56.8014      45 -56.9754
      46 -57.0818      47 -56.9435      48 -57.0590      49 -57.0687      50 -57.0474
      51 -56.9867      52 -56.8359      53 -56.9036      54 -57.0934      55 -57.0489
      56 -57.0352      57 -56.9309      58 -57.0743      59 -56.9774      60 -56.8206
      61 -56.9501      62 -57.0768      63 -57.0266      64 -57.0472      65 -58.6242
      66 -58.2083      67 -58.3446      68 -58.1346      69 -58.2277      70 -58.5600
      71 -58.1901      72 -58.5719      73 -58.8142      74 -58.1531      75 -58.2756
      76 -58.4100      77 -58.1376      78 -58.4996      79 -58.3847      80 -58.5094
      81 -58.5947      82 -58.2087      83 -58.3316      84 -58.1119      85 -58.2034
      86 -58.5543      87 -58.2192      88 -58.5548      89 -57.4606      90 -57.4021
      91 -57.3921      92 -57.2048      93 -57.3941      94 -57.4767      95 -57.3038
      96 -57.4942      97 -57.5035      98 -57.3987      99 -57.3788     100 -57.2528
     101 -57.2898     102 -57.4787     103 -57.3978     104 -57.4631     105 -57.3847
     106 -57.4196     107 -57.3884     108 -57.1953     109 -57.3433     110 -57.4759
     111 -57.3668     112 -57.4776     113 -73.6061     114 -73.1679     115 -73.2956
     116 -73.1339     117 -73.1804     118 -73.5101     119 -73.1915     120 -73.5272
     121 -74.1773     122 -73.0773     123 -73.2009     124 -73.7617     125 -73.1001
     126 -73.3000     127 -73.7563     128 -73.4559     129 -73.6058     130 -73.1571
     131 -73.2849     132 -73.1121     133 -73.1791     134 -73.5006     135 -73.2083
     136 -73.5123     137 -73.1466     138 -73.2937     139 -73.1663     140 -73.6132
     141 -73.5240     142 -73.2080     143 -73.5350     144 -73.1727     145 -73.5010
     146 -73.1923     147 -73.5135     148 -73.1975     149 -73.1579     150 -73.6059
     151 -73.1129     152 -73.2825     153 -73.3793     154 -73.1131     155 -73.4826
     156 -73.3649     157 -73.4531     158 -73.1936     159 -73.0938     160 -73.8260
     161 -72.4610     162 -72.0428     163 -72.1658     164 -71.9836     165 -72.0552
     166 -72.4111     167 -72.0328     168 -72.3907     169 -72.6766     170 -71.9814
     171 -72.0843     172 -72.3127     173 -71.9714     174 -72.3309     175 -72.2369
     176 -72.3392     177 -72.4447     178 -72.0350     179 -72.1533     180 -71.9614
     181 -72.0461     182 -72.4045     183 -72.0604     184 -72.3812     185 -71.9821
     186 -72.1674     187 -72.0443     188 -72.4571     189 -72.3875     190 -72.0483
     191 -72.4190     192 -72.0297     193 -72.4039     194 -72.0573     195 -72.3805
     196 -72.0445     197 -72.0386     198 -72.4438     199 -71.9580     200 -72.1511
     201 -72.2511     202 -71.9788     203 -72.3569     204 -72.2454     205 -72.2680
     206 -72.0868     207 -71.9841     208 -72.7017     209 -99.4667     210 -99.0837
     211 -99.4342     212 -78.2046
 
 
 
 E-fermi :  -3.6489     XC(G=0):  -3.8263     alpha+bet : -2.8843


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -53.8351      1.00000
      2     -53.7105      1.00000
      3     -53.6300      1.00000
      4     -28.1182      1.00000
      5     -28.1047      1.00000
      6     -28.0827      1.00000
      7     -28.0778      1.00000
      8     -28.0626      1.00000
      9     -28.0378      1.00000
     10     -27.7481      1.00000
     11     -27.7325      1.00000
     12     -27.7024      1.00000
     13     -26.8952      1.00000
     14     -26.6207      1.00000
     15     -26.6087      1.00000
     16     -26.5751      1.00000
     17     -26.5703      1.00000
     18     -26.5654      1.00000
     19     -26.5636      1.00000
     20     -26.5599      1.00000
     21     -26.5177      1.00000
     22     -26.4724      1.00000
     23     -26.4209      1.00000
     24     -26.3624      1.00000
     25     -26.3475      1.00000
     26     -26.2730      1.00000
     27     -26.2435      1.00000
     28     -26.2396      1.00000
     29     -26.2326      1.00000
     30     -26.2180      1.00000
     31     -26.2122      1.00000
     32     -26.2070      1.00000
     33     -26.1747      1.00000
     34     -26.1577      1.00000
     35     -26.1562      1.00000
     36     -26.1469      1.00000
     37     -22.0776      1.00000
     38     -21.8885      1.00000
     39     -21.6466      1.00000
     40     -21.6412      1.00000
     41     -21.5817      1.00000
     42     -21.5707      1.00000
     43     -21.5636      1.00000
     44     -21.5578      1.00000
     45     -21.5524      1.00000
     46     -21.5329      1.00000
     47     -21.5138      1.00000
     48     -21.3785      1.00000
     49     -21.3386      1.00000
     50     -21.3243      1.00000
     51     -21.2691      1.00000
     52     -21.2593      1.00000
     53     -21.2514      1.00000
     54     -21.2464      1.00000
     55     -21.2259      1.00000
     56     -21.2174      1.00000
     57     -21.2156      1.00000
     58     -21.1831      1.00000
     59     -21.1709      1.00000
     60     -21.1552      1.00000
     61     -21.1535      1.00000
     62     -20.3834      1.00000
     63     -20.3518      1.00000
     64     -20.3356      1.00000
     65     -20.3294      1.00000
     66     -20.2720      1.00000
     67     -20.2304      1.00000
     68     -20.2243      1.00000
     69     -20.1221      1.00000
     70     -19.9496      1.00000
     71     -19.9451      1.00000
     72     -19.8891      1.00000
     73     -19.8579      1.00000
     74     -19.8236      1.00000
     75     -19.7684      1.00000
     76     -19.7573      1.00000
     77     -19.7350      1.00000
     78     -19.6677      1.00000
     79     -19.6582      1.00000
     80     -19.6403      1.00000
     81     -19.6232      1.00000
     82     -19.5854      1.00000
     83     -19.5530      1.00000
     84     -19.5046      1.00000
     85     -19.4862      1.00000
     86     -19.2975      1.00000
     87     -19.1658      1.00000
     88     -18.9768      1.00000
     89     -18.9438      1.00000
     90     -18.9369      1.00000
     91     -18.8881      1.00000
     92     -18.8815      1.00000
     93     -18.8371      1.00000
     94     -18.8317      1.00000
     95     -18.7665      1.00000
     96     -18.7204      1.00000
     97     -17.1019      1.00000
     98     -17.0998      1.00000
     99     -17.0932      1.00000
    100     -17.0711      1.00000
    101     -17.0420      1.00000
    102     -17.0325      1.00000
    103     -17.0290      1.00000
    104     -17.0214      1.00000
    105     -16.9710      1.00000
    106     -16.9702      1.00000
    107     -16.9586      1.00000
    108     -16.9492      1.00000
    109     -16.9483      1.00000
    110     -16.8806      1.00000
    111     -16.8704      1.00000
    112     -16.8033      1.00000
    113     -14.7637      1.00000
    114     -14.7480      1.00000
    115     -14.7163      1.00000
    116     -14.7038      1.00000
    117     -14.6916      1.00000
    118     -14.6827      1.00000
    119     -14.6752      1.00000
    120     -14.6648      1.00000
    121     -14.6502      1.00000
    122     -14.6259      1.00000
    123     -14.5910      1.00000
    124     -14.5791      1.00000
    125     -14.5635      1.00000
    126     -14.5538      1.00000
    127     -14.5226      1.00000
    128     -14.4835      1.00000
    129     -14.3639      1.00000
    130     -14.3500      1.00000
    131     -14.3286      1.00000
    132     -14.2884      1.00000
    133     -14.2767      1.00000
    134     -14.2149      1.00000
    135     -14.1920      1.00000
    136     -14.1742      1.00000
    137     -14.1435      1.00000
    138     -14.1163      1.00000
    139     -14.0846      1.00000
    140     -14.0407      1.00000
    141     -14.0176      1.00000
    142     -13.9543      1.00000
    143     -13.8950      1.00000
    144     -13.8784      1.00000
    145     -13.7897      1.00000
    146     -13.7822      1.00000
    147     -13.7503      1.00000
    148     -13.7221      1.00000
    149     -13.6901      1.00000
    150     -13.6841      1.00000
    151     -13.6570      1.00000
    152     -13.6345      1.00000
    153     -13.6205      1.00000
    154     -13.6153      1.00000
    155     -13.5741      1.00000
    156     -13.5626      1.00000
    157     -13.5507      1.00000
    158     -13.5404      1.00000
    159     -13.5048      1.00000
    160     -13.4804      1.00000
    161     -12.6516      1.00000
    162     -12.6184      1.00000
    163     -12.5904      1.00000
    164     -12.5692      1.00000
    165     -12.5478      1.00000
    166     -12.5259      1.00000
    167     -12.5060      1.00000
    168     -12.4827      1.00000
    169     -12.4699      1.00000
    170     -12.4435      1.00000
    171     -12.4263      1.00000
    172     -12.4210      1.00000
    173     -12.4057      1.00000
    174     -12.3892      1.00000
    175     -12.3487      1.00000
    176     -12.2864      1.00000
    177     -11.7446      1.00000
    178     -11.6263      1.00000
    179     -11.6020      1.00000
    180     -11.5532      1.00000
    181     -11.4968      1.00000
    182     -11.4555      1.00000
    183     -11.4095      1.00000
    184     -11.3545      1.00000
    185     -10.8074      1.00000
    186     -10.7279      1.00000
    187     -10.6128      1.00000
    188     -10.6011      1.00000
    189     -10.5680      1.00000
    190     -10.5352      1.00000
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    550       3.2866      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.1729      1.00000
      2     -50.1305      1.00000
      3     -49.3739      1.00000
      4     -28.1182      1.00000
      5     -28.1047      1.00000
      6     -28.0827      1.00000
      7     -28.0778      1.00000
      8     -28.0626      1.00000
      9     -28.0378      1.00000
     10     -27.7480      1.00000
     11     -27.7325      1.00000
     12     -27.7022      1.00000
     13     -26.8936      1.00000
     14     -26.6207      1.00000
     15     -26.6087      1.00000
     16     -26.5751      1.00000
     17     -26.5654      1.00000
     18     -26.5636      1.00000
     19     -26.5599      1.00000
     20     -26.5593      1.00000
     21     -26.5176      1.00000
     22     -26.4711      1.00000
     23     -26.4050      1.00000
     24     -26.3624      1.00000
     25     -26.3475      1.00000
     26     -26.2729      1.00000
     27     -26.2435      1.00000
     28     -26.2396      1.00000
     29     -26.2326      1.00000
     30     -26.2180      1.00000
     31     -26.2122      1.00000
     32     -26.2071      1.00000
     33     -26.1747      1.00000
     34     -26.1575      1.00000
     35     -26.1561      1.00000
     36     -26.1468      1.00000
     37     -21.9699      1.00000
     38     -21.7904      1.00000
     39     -21.6466      1.00000
     40     -21.6413      1.00000
     41     -21.5708      1.00000
     42     -21.5665      1.00000
     43     -21.5636      1.00000
     44     -21.5579      1.00000
     45     -21.5524      1.00000
     46     -21.5327      1.00000
     47     -21.5060      1.00000
     48     -21.3569      1.00000
     49     -21.3386      1.00000
     50     -21.3243      1.00000
     51     -21.2691      1.00000
     52     -21.2593      1.00000
     53     -21.2514      1.00000
     54     -21.2456      1.00000
     55     -21.2259      1.00000
     56     -21.2174      1.00000
     57     -21.2156      1.00000
     58     -21.1830      1.00000
     59     -21.1710      1.00000
     60     -21.1550      1.00000
     61     -21.1535      1.00000
     62     -20.3811      1.00000
     63     -20.3516      1.00000
     64     -20.3354      1.00000
     65     -20.3270      1.00000
     66     -20.2712      1.00000
     67     -20.2304      1.00000
     68     -20.2243      1.00000
     69     -20.1176      1.00000
     70     -19.9492      1.00000
     71     -19.9426      1.00000
     72     -19.8869      1.00000
     73     -19.8558      1.00000
     74     -19.8216      1.00000
     75     -19.7680      1.00000
     76     -19.7557      1.00000
     77     -19.7343      1.00000
     78     -19.6621      1.00000
     79     -19.6563      1.00000
     80     -19.6389      1.00000
     81     -19.6224      1.00000
     82     -19.5844      1.00000
     83     -19.5530      1.00000
     84     -19.5045      1.00000
     85     -19.4862      1.00000
     86     -19.2965      1.00000
     87     -19.1658      1.00000
     88     -18.9714      1.00000
     89     -18.9435      1.00000
     90     -18.9342      1.00000
     91     -18.8867      1.00000
     92     -18.8810      1.00000
     93     -18.8361      1.00000
     94     -18.8288      1.00000
     95     -18.7621      1.00000
     96     -18.7159      1.00000
     97     -17.1018      1.00000
     98     -17.0985      1.00000
     99     -17.0925      1.00000
    100     -17.0697      1.00000
    101     -17.0413      1.00000
    102     -17.0320      1.00000
    103     -17.0282      1.00000
    104     -17.0207      1.00000
    105     -16.9709      1.00000
    106     -16.9701      1.00000
    107     -16.9584      1.00000
    108     -16.9489      1.00000
    109     -16.9477      1.00000
    110     -16.8805      1.00000
    111     -16.8674      1.00000
    112     -16.8030      1.00000
    113     -14.7584      1.00000
    114     -14.7449      1.00000
    115     -14.7152      1.00000
    116     -14.7036      1.00000
    117     -14.6913      1.00000
    118     -14.6812      1.00000
    119     -14.6734      1.00000
    120     -14.6627      1.00000
    121     -14.6473      1.00000
    122     -14.6246      1.00000
    123     -14.5905      1.00000
    124     -14.5789      1.00000
    125     -14.5630      1.00000
    126     -14.5537      1.00000
    127     -14.5167      1.00000
    128     -14.4782      1.00000
    129     -14.3632      1.00000
    130     -14.3496      1.00000
    131     -14.3259      1.00000
    132     -14.2865      1.00000
    133     -14.2757      1.00000
    134     -14.2144      1.00000
    135     -14.1915      1.00000
    136     -14.1687      1.00000
    137     -14.1415      1.00000
    138     -14.1153      1.00000
    139     -14.0813      1.00000
    140     -14.0391      1.00000
    141     -14.0130      1.00000
    142     -13.9528      1.00000
    143     -13.8917      1.00000
    144     -13.8721      1.00000
    145     -13.7865      1.00000
    146     -13.7813      1.00000
    147     -13.7481      1.00000
    148     -13.7175      1.00000
    149     -13.6881      1.00000
    150     -13.6819      1.00000
    151     -13.6562      1.00000
    152     -13.6334      1.00000
    153     -13.6195      1.00000
    154     -13.6147      1.00000
    155     -13.5732      1.00000
    156     -13.5610      1.00000
    157     -13.5502      1.00000
    158     -13.5394      1.00000
    159     -13.5024      1.00000
    160     -13.4788      1.00000
    161     -12.6476      1.00000
    162     -12.6178      1.00000
    163     -12.5898      1.00000
    164     -12.5655      1.00000
    165     -12.5473      1.00000
    166     -12.5230      1.00000
    167     -12.5045      1.00000
    168     -12.4814      1.00000
    169     -12.4672      1.00000
    170     -12.4420      1.00000
    171     -12.4262      1.00000
    172     -12.4158      1.00000
    173     -12.4055      1.00000
    174     -12.3888      1.00000
    175     -12.3463      1.00000
    176     -12.2846      1.00000
    177     -11.7374      1.00000
    178     -11.6259      1.00000
    179     -11.5968      1.00000
    180     -11.5477      1.00000
    181     -11.4963      1.00000
    182     -11.4511      1.00000
    183     -11.4065      1.00000
    184     -11.3493      1.00000
    185     -10.7805      1.00000
    186     -10.6774      1.00000
    187     -10.6125      1.00000
    188     -10.6007      1.00000
    189     -10.5676      1.00000
    190     -10.5286      1.00000
    191     -10.4600      1.00000
    192     -10.4549      1.00000
    193     -10.4505      1.00000
    194     -10.4460      1.00000
    195     -10.4262      1.00000
    196     -10.4182      1.00000
    197     -10.3991      1.00000
    198     -10.3355      1.00000
    199     -10.3191      1.00000
    200     -10.2572      1.00000
    201     -10.2157      1.00000
    202     -10.1899      1.00000
    203     -10.1646      1.00000
    204     -10.1489      1.00000
    205     -10.1257      1.00000
    206     -10.0729      1.00000
    207     -10.0334      1.00000
    208     -10.0230      1.00000
    209     -10.0124      1.00000
    210      -9.9805      1.00000
    211      -9.9643      1.00000
    212      -9.9533      1.00000
    213      -9.9423      1.00000
    214      -9.9269      1.00000
    215      -9.9207      1.00000
    216      -9.9144      1.00000
    217      -9.8835      1.00000
    218      -9.8761      1.00000
    219      -9.8665      1.00000
    220      -9.8469      1.00000
    221      -9.8312      1.00000
    222      -9.8273      1.00000
    223      -9.8114      1.00000
    224      -9.7880      1.00000
    225      -9.7730      1.00000
    226      -9.7568      1.00000
    227      -9.7486      1.00000
    228      -9.7461      1.00000
    229      -9.7081      1.00000
    230      -9.6939      1.00000
    231      -9.6434      1.00000
    232      -9.6206      1.00000
    233      -9.4308      1.00000
    234      -9.3717      1.00000
    235      -9.3485      1.00000
    236      -9.3419      1.00000
    237      -9.3022      1.00000
    238      -9.2726      1.00000
    239      -9.2568      1.00000
    240      -9.2471      1.00000
    241      -9.2406      1.00000
    242      -9.2115      1.00000
    243      -9.2070      1.00000
    244      -9.1627      1.00000
    245      -9.1162      1.00000
    246      -8.7149      1.00000
    247      -8.6798      1.00000
    248      -8.5992      1.00000
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    250      -8.5464      1.00000
    251      -8.5054      1.00000
    252      -8.4400      1.00000
    253      -8.3958      1.00000
    254      -8.3585      1.00000
    255      -8.2616      1.00000
    256      -8.2325      1.00000
    257      -8.2161      1.00000
    258      -8.1100      1.00000
    259      -8.0764      1.00000
    260      -8.0476      1.00000
    261      -8.0415      1.00000
    262      -8.0250      1.00000
    263      -7.9782      1.00000
    264      -7.9593      1.00000
    265      -7.9274      1.00000
    266      -7.9102      1.00000
    267      -7.8938      1.00000
    268      -7.8911      1.00000
    269      -7.8773      1.00000
    270      -7.8493      1.00000
    271      -7.8196      1.00000
    272      -7.8127      1.00000
    273      -7.7644      1.00000
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    275      -7.7309      1.00000
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    280      -7.5933      1.00000
    281      -7.5741      1.00000
    282      -7.5260      1.00000
    283      -7.3787      1.00000
    284      -7.3354      1.00000
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    286      -7.2926      1.00000
    287      -7.2716      1.00000
    288      -7.2202      1.00000
    289      -7.1534      1.00000
    290      -7.1252      1.00000
    291      -7.1091      1.00000
    292      -7.1090      1.00000
    293      -7.0890      1.00000
    294      -7.0668      1.00000
    295      -7.0146      1.00000
    296      -6.9922      1.00000
    297      -6.9328      1.00000
    298      -6.9209      1.00000
    299      -6.9144      1.00000
    300      -6.8867      1.00000
    301      -6.8579      1.00000
    302      -6.8482      1.00000
    303      -6.8386      1.00000
    304      -6.8244      1.00000
    305      -6.8145      1.00000
    306      -6.8012      1.00000
    307      -6.7745      1.00000
    308      -6.7638      1.00000
    309      -6.7631      1.00000
    310      -6.7499      1.00000
    311      -6.7443      1.00000
    312      -6.7184      1.00000
    313      -6.6732      1.00000
    314      -6.6459      1.00000
    315      -6.6165      1.00000
    316      -6.6015      1.00000
    317      -6.5942      1.00000
    318      -6.5593      1.00000
    319      -6.5346      1.00000
    320      -6.5176      1.00000
    321      -6.4738      1.00000
    322      -6.4494      1.00000
    323      -6.4276      1.00000
    324      -6.4203      1.00000
    325      -6.3969      1.00000
    326      -6.3611      1.00000
    327      -6.3419      1.00000
    328      -6.3134      1.00000
    329      -6.3062      1.00000
    330      -6.2928      1.00000
    331      -6.2738      1.00000
    332      -6.2673      1.00000
    333      -6.2575      1.00000
    334      -6.2537      1.00000
    335      -6.2511      1.00000
    336      -6.2331      1.00000
    337      -6.2279      1.00000
    338      -6.2217      1.00000
    339      -6.2100      1.00000
    340      -6.2046      1.00000
    341      -6.1408      1.00000
    342      -6.1226      1.00000
    343      -6.1135      1.00000
    344      -6.0791      1.00000
    345      -6.0729      1.00000
    346      -6.0605      1.00000
    347      -6.0340      1.00000
    348      -5.9967      1.00000
    349      -5.9683      1.00000
    350      -5.9576      1.00000
    351      -5.9494      1.00000
    352      -5.9447      1.00000
    353      -5.9064      1.00000
    354      -5.8985      1.00000
    355      -5.8943      1.00000
    356      -5.8827      1.00000
    357      -5.8758      1.00000
    358      -5.8498      1.00000
    359      -5.8272      1.00000
    360      -5.8123      1.00000
    361      -5.7899      1.00000
    362      -5.7768      1.00000
    363      -5.7721      1.00000
    364      -5.6922      1.00000
    365      -5.6846      1.00000
    366      -5.6781      1.00000
    367      -5.6694      1.00000
    368      -5.5772      1.00000
    369      -5.5701      1.00000
    370      -5.5470      1.00000
    371      -5.5315      1.00000
    372      -5.5170      1.00000
    373      -5.4955      1.00000
    374      -5.4503      1.00000
    375      -5.4106      1.00000
    376      -5.3914      1.00000
    377      -5.3696      1.00000
    378      -5.3546      1.00000
    379      -5.3474      1.00000
    380      -5.3396      1.00000
    381      -5.3242      1.00000
    382      -5.2933      1.00000
    383      -5.2412      1.00000
    384      -5.2363      1.00000
    385      -5.2182      1.00000
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    387      -5.1949      1.00000
    388      -5.1852      1.00000
    389      -5.1657      1.00000
    390      -5.1384      1.00000
    391      -5.1212      1.00000
    392      -5.0951      1.00000
    393      -5.0694      1.00000
    394      -5.0620      1.00000
    395      -5.0506      1.00000
    396      -5.0366      1.00000
    397      -5.0179      1.00000
    398      -5.0121      1.00000
    399      -4.9957      1.00000
    400      -4.9885      1.00000
    401      -4.9803      1.00000
    402      -4.9722      1.00000
    403      -4.9598      1.00000
    404      -4.9441      1.00000
    405      -4.9092      1.00000
    406      -4.8834      1.00000
    407      -4.8607      1.00000
    408      -4.8579      1.00000
    409      -4.8239      1.00000
    410      -4.8200      1.00000
    411      -4.8167      1.00000
    412      -4.8043      1.00000
    413      -4.7965      1.00000
    414      -4.7867      1.00000
    415      -4.7707      1.00000
    416      -4.7640      1.00000
    417      -4.7118      1.00000
    418      -4.6444      1.00000
    419      -4.6207      1.00000
    420      -4.6039      1.00000
    421      -4.1408      1.00000
    422      -4.1283      1.00000
    423      -4.1024      1.00000
    424      -4.0272      1.00000
    425      -4.0153      1.00000
    426      -3.9996      1.00000
    427      -3.9908      1.00000
    428      -3.9410      1.00000
    429      -3.9318      1.00000
    430      -3.9036      1.00000
    431      -3.8906      1.00000
    432      -3.8645      1.00000
    433      -3.8605      1.00000
    434      -3.8088      1.00000
    435      -3.7810      1.00000
    436      -3.7239      1.00000
    437      -2.2269      0.00000
    438      -1.8286      0.00000
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    449      -0.3360      0.00000
    450      -0.3090      0.00000
    451      -0.2886      0.00000
    452      -0.2789      0.00000
    453      -0.2505      0.00000
    454      -0.2338      0.00000
    455      -0.1760      0.00000
    456      -0.1651      0.00000
    457      -0.1441      0.00000
    458      -0.1198      0.00000
    459      -0.0866      0.00000
    460      -0.0770      0.00000
    461      -0.0712      0.00000
    462      -0.0609      0.00000
    463      -0.0129      0.00000
    464       0.0027      0.00000
    465       0.0309      0.00000
    466       0.0675      0.00000
    467       0.1056      0.00000
    468       0.1185      0.00000
    469       0.1824      0.00000
    470       0.2107      0.00000
    471       0.2680      0.00000
    472       0.2790      0.00000
    473       0.3028      0.00000
    474       0.3207      0.00000
    475       0.3973      0.00000
    476       0.4232      0.00000
    477       0.4358      0.00000
    478       0.4564      0.00000
    479       0.5115      0.00000
    480       0.5465      0.00000
    481       0.5744      0.00000
    482       0.7012      0.00000
    483       0.7392      0.00000
    484       0.7484      0.00000
    485       0.9215      0.00000
    486       1.0215      0.00000
    487       1.0406      0.00000
    488       1.1034      0.00000
    489       1.1415      0.00000
    490       1.1804      0.00000
    491       1.2108      0.00000
    492       1.2297      0.00000
    493       1.3275      0.00000
    494       1.3339      0.00000
    495       1.3637      0.00000
    496       1.4137      0.00000
    497       1.4360      0.00000
    498       1.4622      0.00000
    499       1.4792      0.00000
    500       1.5273      0.00000
    501       1.5962      0.00000
    502       1.6212      0.00000
    503       1.6728      0.00000
    504       1.8594      0.00000
    505       1.9599      0.00000
    506       1.9744      0.00000
    507       1.9919      0.00000
    508       2.1005      0.00000
    509       2.1361      0.00000
    510       2.2635      0.00000
    511       2.2941      0.00000
    512       2.3519      0.00000
    513       2.3848      0.00000
    514       2.3891      0.00000
    515       2.4357      0.00000
    516       2.4673      0.00000
    517       2.4732      0.00000
    518       2.4817      0.00000
    519       2.4945      0.00000
    520       2.5290      0.00000
    521       2.6257      0.00000
    522       2.6419      0.00000
    523       2.6681      0.00000
    524       2.7018      0.00000
    525       2.8011      0.00000
    526       2.8122      0.00000
    527       2.8464      0.00000
    528       2.8769      0.00000
    529       2.9025      0.00000
    530       2.9476      0.00000
    531       2.9658      0.00000
    532       2.9807      0.00000
    533       2.9973      0.00000
    534       3.0079      0.00000
    535       3.0166      0.00000
    536       3.0670      0.00000
    537       3.0733      0.00000
    538       3.0775      0.00000
    539       3.1089      0.00000
    540       3.1392      0.00000
    541       3.1483      0.00000
    542       3.1792      0.00000
    543       3.1919      0.00000
    544       3.2076      0.00000
    545       3.2200      0.00000
    546       3.2348      0.00000
    547       3.2400      0.00000
    548       3.2587      0.00000
    549       3.2731      0.00000
    550       3.2837      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-30.463   0.001  -0.007   5.048  -0.000   0.003   0.005   0.014
  0.001 -30.467   0.001  -0.000   5.050  -0.000  -0.019  -0.062
 -0.007   0.001 -30.465   0.003  -0.000   5.049   0.004   0.014
  5.048  -0.000   0.003   5.678   0.000  -0.000  -0.000   0.000
 -0.000   5.050  -0.000   0.000   5.678   0.000   0.002   0.000
  0.003  -0.000   5.049  -0.000   0.000   5.678  -0.000   0.000
  0.005  -0.019   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.014  -0.062   0.014   0.000   0.000   0.000   7.111  35.158
 pseudopotential strength for first ion, spin component:           2
-30.463   0.001  -0.007   5.048  -0.000   0.003   0.005   0.014
  0.001 -30.467   0.001  -0.000   5.050  -0.000  -0.019  -0.062
 -0.007   0.001 -30.465   0.003  -0.000   5.049   0.004   0.014
  5.048  -0.000   0.003   5.678   0.000  -0.000  -0.000   0.000
 -0.000   5.050  -0.000   0.000   5.678   0.000   0.002   0.000
  0.003  -0.000   5.049  -0.000   0.000   5.678  -0.000   0.000
  0.005  -0.019   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.014  -0.062   0.014   0.000   0.000   0.000   7.111  35.158
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.001  -0.015   0.005
 -0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.063  -0.021
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.015   0.005
 -0.005  -0.000   0.001   0.009  -0.000  -0.001  -0.007   0.000
 -0.000  -0.005  -0.000  -0.000   0.011  -0.000   0.043  -0.000
  0.001  -0.000  -0.005  -0.001  -0.000   0.008  -0.007   0.000
 -0.015   0.063  -0.015  -0.007   0.043  -0.007   0.226  -0.001
  0.005  -0.021   0.005   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.989
  2        0.030   5.967   0.000   5.997
  3        0.025   5.964   0.000   5.990
  4        0.142   0.146   0.051   0.339
  5        0.143   0.148   0.052   0.343
  6        0.143   0.150   0.054   0.346
  7        0.142   0.146   0.051   0.339
  8        0.143   0.148   0.053   0.343
  9        0.138   0.140   0.049   0.327
 10        0.143   0.149   0.053   0.345
 11        0.141   0.145   0.051   0.337
 12        0.143   0.149   0.053   0.345
 13        0.141   0.148   0.053   0.342
 14        0.141   0.148   0.053   0.341
 15        0.297   6.311   4.895  11.503
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.638   0.048   0.000   0.686
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.638   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.639   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.686
 35        0.637   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.602   0.118   0.000   0.720
 41        0.870   1.770   0.000   2.640
 42        0.870   1.771   0.000   2.641
 43        0.869   1.771   0.000   2.640
 44        0.870   1.771   0.000   2.640
 45        0.870   1.768   0.000   2.638
 46        0.869   1.771   0.000   2.641
 47        0.869   1.770   0.000   2.639
 48        0.870   1.770   0.000   2.640
 49        0.867   1.765   0.000   2.632
 50        0.870   1.771   0.000   2.641
 51        0.869   1.771   0.000   2.640
 52        0.869   1.770   0.000   2.638
 53        0.869   1.769   0.000   2.638
 54        0.869   1.769   0.000   2.638
 55        0.867   1.765   0.000   2.632
 56        0.870   1.772   0.000   2.642
 57        0.869   1.771   0.000   2.640
 58        0.870   1.770   0.000   2.640
 59        0.869   1.771   0.000   2.640
 60        0.869   1.771   0.000   2.641
 61        0.871   1.770   0.000   2.641
 62        0.869   1.771   0.000   2.640
 63        0.870   1.771   0.000   2.641
 64        0.870   1.770   0.000   2.640
 65        0.873   1.760   0.000   2.634
 66        0.874   1.777   0.000   2.651
 67        0.874   1.771   0.000   2.645
 68        0.873   1.771   0.000   2.644
 69        0.872   1.769   0.000   2.641
 70        0.875   1.769   0.000   2.644
 71        0.873   1.771   0.000   2.645
 72        0.874   1.766   0.000   2.641
 73        0.873   1.760   0.000   2.633
 74        0.874   1.777   0.000   2.650
 75        0.874   1.771   0.000   2.645
 76        0.873   1.766   0.000   2.639
 77        0.873   1.773   0.000   2.646
 78        0.874   1.767   0.000   2.641
 79        0.872   1.767   0.000   2.639
 80        0.875   1.770   0.000   2.645
 81        0.875   1.763   0.000   2.638
 82        0.874   1.775   0.000   2.649
 83        0.874   1.771   0.000   2.644
 84        0.874   1.772   0.000   2.646
 85        0.874   1.774   0.000   2.647
 86        0.875   1.769   0.000   2.644
 87        0.873   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.859   1.781   0.000   2.640
 90        0.863   1.786   0.000   2.649
 91        0.861   1.784   0.000   2.646
 92        0.861   1.784   0.000   2.645
 93        0.860   1.778   0.000   2.638
 94        0.862   1.788   0.000   2.650
 95        0.861   1.783   0.000   2.644
 96        0.861   1.785   0.000   2.646
 97        0.859   1.783   0.000   2.643
 98        0.863   1.784   0.000   2.647
 99        0.862   1.783   0.000   2.645
100        0.861   1.786   0.000   2.647
101        0.862   1.783   0.000   2.645
102        0.861   1.785   0.000   2.646
103        0.860   1.780   0.000   2.641
104        0.862   1.788   0.000   2.649
105        0.861   1.786   0.000   2.647
106        0.862   1.784   0.000   2.647
107        0.862   1.784   0.000   2.646
108        0.862   1.785   0.000   2.647
109        0.862   1.785   0.000   2.648
110        0.861   1.787   0.000   2.648
111        0.862   1.785   0.000   2.647
112        0.862   1.787   0.000   2.649
113        1.266   2.572   0.000   3.838
114        1.264   2.584   0.000   3.848
115        1.265   2.579   0.000   3.844
116        1.263   2.585   0.000   3.848
117        1.264   2.580   0.000   3.843
118        1.265   2.573   0.000   3.838
119        1.262   2.583   0.000   3.845
120        1.268   2.574   0.000   3.842
121        1.256   2.575   0.000   3.832
122        1.265   2.581   0.000   3.846
123        1.266   2.580   0.000   3.846
124        1.255   2.590   0.000   3.845
125        1.264   2.581   0.000   3.845
126        1.271   2.543   0.000   3.813
127        1.252   2.583   0.000   3.835
128        1.269   2.572   0.000   3.841
129        1.266   2.574   0.000   3.840
130        1.264   2.582   0.000   3.846
131        1.265   2.579   0.000   3.845
132        1.263   2.585   0.000   3.848
133        1.264   2.582   0.000   3.845
134        1.265   2.573   0.000   3.838
135        1.262   2.583   0.000   3.845
136        1.268   2.575   0.000   3.843
137        1.262   2.584   0.000   3.846
138        1.265   2.579   0.000   3.844
139        1.264   2.585   0.000   3.849
140        1.265   2.566   0.000   3.832
141        1.268   2.578   0.000   3.846
142        1.262   2.577   0.000   3.839
143        1.264   2.572   0.000   3.836
144        1.264   2.581   0.000   3.845
145        1.265   2.573   0.000   3.838
146        1.264   2.582   0.000   3.846
147        1.268   2.577   0.000   3.845
148        1.262   2.584   0.000   3.846
149        1.264   2.584   0.000   3.847
150        1.266   2.573   0.000   3.839
151        1.263   2.585   0.000   3.847
152        1.265   2.579   0.000   3.844
153        1.268   2.579   0.000   3.848
154        1.262   2.582   0.000   3.844
155        1.264   2.576   0.000   3.840
156        1.267   2.569   0.000   3.835
157        1.265   2.584   0.000   3.848
158        1.266   2.575   0.000   3.841
159        1.263   2.580   0.000   3.844
160        1.266   2.565   0.000   3.832
161        1.280   2.559   0.000   3.839
162        1.279   2.568   0.000   3.846
163        1.279   2.566   0.000   3.844
164        1.279   2.566   0.000   3.845
165        1.278   2.566   0.000   3.844
166        1.279   2.560   0.000   3.839
167        1.279   2.564   0.000   3.843
168        1.280   2.563   0.000   3.843
169        1.281   2.560   0.000   3.841
170        1.279   2.568   0.000   3.847
171        1.279   2.567   0.000   3.845
172        1.278   2.568   0.000   3.846
173        1.279   2.568   0.000   3.846
174        1.274   2.567   0.000   3.841
175        1.279   2.567   0.000   3.845
176        1.280   2.565   0.000   3.846
177        1.280   2.560   0.000   3.840
178        1.279   2.566   0.000   3.845
179        1.278   2.565   0.000   3.844
180        1.279   2.566   0.000   3.845
181        1.279   2.567   0.000   3.846
182        1.279   2.560   0.000   3.839
183        1.279   2.564   0.000   3.843
184        1.280   2.564   0.000   3.845
185        1.278   2.565   0.000   3.843
186        1.279   2.566   0.000   3.844
187        1.279   2.567   0.000   3.846
188        1.280   2.557   0.000   3.837
189        1.281   2.565   0.000   3.845
190        1.278   2.563   0.000   3.841
191        1.279   2.560   0.000   3.838
192        1.279   2.567   0.000   3.846
193        1.279   2.560   0.000   3.839
194        1.279   2.568   0.000   3.847
195        1.281   2.565   0.000   3.845
196        1.279   2.566   0.000   3.845
197        1.279   2.567   0.000   3.846
198        1.280   2.559   0.000   3.839
199        1.279   2.565   0.000   3.844
200        1.279   2.565   0.000   3.844
201        1.281   2.563   0.000   3.844
202        1.278   2.565   0.000   3.843
203        1.279   2.560   0.000   3.840
204        1.279   2.566   0.000   3.846
205        1.280   2.562   0.000   3.842
206        1.278   2.564   0.000   3.843
207        1.278   2.567   0.000   3.845
208        1.280   2.558   0.000   3.838
209        1.590   3.626   0.000   5.217
210        1.592   3.628   0.000   5.220
211        1.590   3.627   0.000   5.217
212        1.571   3.501   0.000   5.072
------------------------------------------------
tot      208.761 416.072   5.469 630.301
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000   0.000   0.000   0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000   0.000   0.000   0.001
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000   0.000  -0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000  -0.000   0.000  -0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.039   0.037   3.452   3.528
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.012   0.002   0.000   0.013
 41        0.000   0.001   0.000   0.001
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.001   0.000   0.001
 45        0.000   0.001   0.000   0.001
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.001   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.001   0.000   0.001
 77        0.000   0.000   0.000   0.000
 78        0.001   0.002   0.000   0.002
 79       -0.000   0.004   0.000   0.004
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100       -0.000  -0.000   0.000  -0.000
101        0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118       -0.000   0.000   0.000  -0.000
119        0.000   0.000   0.000   0.000
120        0.000  -0.000   0.000  -0.000
121       -0.004  -0.020   0.000  -0.024
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.002  -0.014   0.000  -0.016
125        0.000   0.000   0.000   0.000
126        0.010   0.022   0.000   0.032
127       -0.004  -0.023   0.000  -0.027
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.000  -0.000   0.000  -0.000
153        0.001   0.006   0.000   0.007
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.005   0.000   0.005
157        0.001   0.010   0.000   0.010
158       -0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.005   0.000   0.005
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000   0.005   0.000   0.005
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172        0.001   0.007   0.000   0.007
173        0.000   0.000   0.000   0.000
174        0.000   0.003   0.000   0.003
175        0.001   0.005   0.000   0.007
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187        0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000   0.000   0.000   0.000
200        0.000   0.000   0.000   0.000
201        0.000   0.007   0.000   0.008
202        0.000   0.000   0.000   0.000
203        0.000  -0.000   0.000  -0.000
204        0.000   0.005   0.000   0.005
205        0.001   0.017   0.000   0.017
206       -0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.008   0.000   0.008
209       -0.000  -0.000   0.000  -0.000
210        0.002   0.011   0.000   0.012
211        0.000   0.000   0.000   0.000
212        0.006   0.097   0.000   0.103
------------------------------------------------
tot        0.063   0.207   3.452   3.722
 
    FORLOC:  cpu time    0.2501: real time    0.2502
    FORNL :  cpu time   13.8817: real time   13.8904
    STRESS:  cpu time   17.4448: real time   17.4606
    FORCOR:  cpu time    0.9548: real time    0.9554
    OFIELD:  cpu time    0.0023: real time    0.0024

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)  -14.47655

 E6    (eV) :    -9.8818
 E8    (eV) :    -4.5948
 % E8        : 31.74
    FORVDW:  cpu time    1.8750: real time    1.8764

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   543.36518   543.36518   543.36518
  Ewald   20795.15917 17288.79794 14453.01084   162.23685    41.01005   285.70470
  Hartree 33018.99147 29556.98243 26812.00511    64.87636    29.50732   131.76002
  E(xc)   -3579.60011 -3580.01648 -3580.10264     0.45107     0.25279     0.88410
  Local  -64726.36692-57778.03907-52200.19002  -220.28351   -68.67112  -404.96565
  n-local -1276.23185 -1274.58343 -1273.66173     0.72010    -3.90937    -3.31715
  augment   234.34869   237.04711   235.85231    -1.43560     1.70175    -0.85620
  Kinetic 14993.19000 15011.81294 15012.11729    -6.39539    -0.13504   -10.58834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.83387    -6.82731    -6.77601     0.00523    -0.01411     0.03308
  -------------------------------------------------------------------------------------
  Total      -3.97823    -1.46068    -4.37966     0.17510    -0.25774    -1.34544
  in kB      -0.94292    -0.34621    -1.03806     0.04150    -0.06109    -0.31889
  external pressure =       -0.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     6759.70
      direct lattice vectors                 reciprocal lattice vectors
    18.908800000  0.000000000  0.000000000     0.052885429 -0.000026675  0.000066928
     0.009536340 18.906297595  0.000000000     0.000000000  0.052892429 -0.000017481
    -0.023926123  0.006249364 18.908483830     0.000000000  0.000000000  0.052886313

  length of vectors
    18.908800000 18.906300000 18.908500000     0.052885478  0.052892432  0.052886313


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.224E+02 -.176E+02 0.303E+03   0.213E+02 0.165E+02 -.299E+03   0.108E+01 0.110E+01 -.472E+01
   0.374E+03 -.104E+03 0.120E+02   -.369E+03 0.102E+03 -.122E+02   -.511E+01 0.167E+01 0.170E+00
   -.192E+02 0.315E+03 -.159E+02   0.181E+02 -.311E+03 0.149E+02   0.107E+01 -.475E+01 0.954E+00
   0.112E+03 -.403E+01 -.146E+02   -.111E+03 0.389E+01 0.152E+02   -.153E+01 0.174E+00 -.707E+00
   -.111E+03 -.179E+01 -.128E+02   0.110E+03 0.187E+01 0.130E+02   0.149E+01 -.958E-01 -.221E+00
   -.128E+02 -.125E+03 -.202E+01   0.130E+02 0.124E+03 0.213E+01   -.213E+00 0.173E+01 -.137E+00
   -.332E+01 -.131E+02 0.115E+03   0.318E+01 0.138E+02 -.114E+03   0.166E+00 -.723E+00 -.156E+01
   -.198E+01 -.102E+02 -.114E+03   0.203E+01 0.104E+02 0.113E+03   -.587E-01 -.219E+00 0.148E+01
   -.368E+01 0.115E+03 -.138E+02   0.361E+01 -.114E+03 0.145E+02   0.847E-01 -.163E+01 -.798E+00
   -.140E+01 -.112E+03 -.127E+02   0.147E+01 0.111E+03 0.129E+02   -.735E-01 0.149E+01 -.215E+00
   0.112E+03 -.110E+02 -.326E+01   -.111E+03 0.117E+02 0.318E+01   -.161E+01 -.765E+00 0.922E-01
   -.109E+03 -.866E+01 -.253E+01   0.107E+03 0.883E+01 0.258E+01   0.152E+01 -.193E+00 -.709E-01
   -.160E+02 -.208E+02 -.128E+03   0.159E+02 0.209E+02 0.127E+03   0.163E+00 -.896E-01 0.167E+01
   -.108E+02 -.233E+02 0.131E+03   0.116E+02 0.236E+02 -.129E+03   -.943E+00 -.334E+00 -.177E+01
   -.160E+03 0.543E+03 0.480E+02   0.158E+03 -.548E+03 -.458E+02   0.175E+01 0.500E+01 -.221E+01
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   -.399E+03 0.475E+02 0.399E+02   0.430E+03 -.672E+02 -.514E+02   -.310E+02 0.197E+02 0.115E+02
   0.369E+03 -.756E+02 -.633E+02   -.400E+03 0.956E+02 0.750E+02   0.308E+02 -.200E+02 -.117E+02
   -.370E+03 -.734E+02 -.533E+02   0.400E+03 0.937E+02 0.657E+02   -.303E+02 -.203E+02 -.124E+02
   0.361E+03 0.739E+02 0.942E+02   -.389E+03 -.964E+02 -.108E+03   0.275E+02 0.225E+02 0.143E+02
   0.397E+03 0.561E+02 -.360E+02   -.429E+03 -.748E+02 0.462E+02   0.321E+02 0.187E+02 -.102E+02
   -.425E+03 -.237E+02 0.152E+02   0.459E+03 0.398E+02 -.237E+02   -.344E+02 -.161E+02 0.845E+01
   0.894E+02 0.474E+03 0.108E+03   -.972E+02 -.510E+03 -.950E+02   0.776E+01 0.368E+02 -.125E+02
   -.601E+02 -.397E+03 0.578E+02   0.713E+02 0.428E+03 -.771E+02   -.112E+02 -.314E+02 0.193E+02
   0.485E+02 -.422E+03 0.383E+02   -.598E+02 0.454E+03 -.571E+02   0.113E+02 -.316E+02 0.188E+02
   -.194E+03 0.358E+03 -.294E+01   0.207E+03 -.389E+03 0.230E+02   -.131E+02 0.305E+02 -.200E+02
   -.630E+02 -.397E+03 -.586E+02   0.755E+02 0.428E+03 0.780E+02   -.125E+02 -.309E+02 -.194E+02
   0.234E+03 0.299E+03 0.337E+02   -.250E+03 -.323E+03 -.567E+02   0.156E+02 0.239E+02 0.230E+02
   -.151E+03 0.407E+03 -.297E+02   0.163E+03 -.441E+03 0.127E+02   -.120E+02 0.333E+02 0.171E+02
   0.351E+02 -.441E+03 -.210E+02   -.435E+02 0.475E+03 0.375E+02   0.845E+01 -.341E+02 -.165E+02
   -.424E+02 0.379E+02 0.435E+03   0.613E+02 -.487E+02 -.467E+03   -.189E+02 0.108E+02 0.321E+02
   0.777E+02 -.541E+02 -.383E+03   -.975E+02 0.660E+02 0.414E+03   0.198E+02 -.119E+02 -.309E+02
   0.530E+02 0.447E+02 -.406E+03   -.726E+02 -.563E+02 0.437E+03   0.196E+02 0.116E+02 -.310E+02
   -.796E+02 -.665E+02 0.382E+03   0.993E+02 0.782E+02 -.413E+03   -.197E+02 -.117E+02 0.310E+02
   -.737E+02 -.548E+02 -.387E+03   0.936E+02 0.675E+02 0.417E+03   -.200E+02 -.128E+02 -.304E+02
   0.772E+02 0.961E+02 0.373E+03   -.992E+02 -.110E+03 -.401E+03   0.221E+02 0.138E+02 0.280E+02
   0.664E+02 -.389E+02 0.408E+03   -.851E+02 0.495E+02 -.440E+03   0.187E+02 -.106E+02 0.321E+02
   -.242E+02 0.271E+02 -.433E+03   0.399E+02 -.355E+02 0.467E+03   -.157E+02 0.839E+01 -.345E+02
   -.721E+02 0.382E+03 -.606E+02   0.911E+02 -.414E+03 0.723E+02   -.191E+02 0.314E+02 -.117E+02
   0.535E+02 -.402E+03 0.442E+02   -.733E+02 0.433E+03 -.560E+02   0.198E+02 -.308E+02 0.117E+02
   0.749E+02 -.379E+03 -.542E+02   -.950E+02 0.409E+03 0.658E+02   0.200E+02 -.308E+02 -.116E+02
   -.529E+02 0.415E+03 0.454E+02   0.726E+02 -.446E+03 -.577E+02   -.197E+02 0.308E+02 0.123E+02
   -.206E+02 -.434E+03 0.198E+02   0.360E+02 0.469E+03 -.280E+02   -.154E+02 -.348E+02 0.813E+01
   0.650E+02 0.392E+03 -.389E+02   -.837E+02 -.424E+03 0.496E+02   0.188E+02 0.319E+02 -.107E+02
   0.778E+02 0.370E+03 0.849E+02   -.999E+02 -.397E+03 -.991E+02   0.222E+02 0.277E+02 0.142E+02
   -.703E+02 -.378E+03 -.577E+02   0.903E+02 0.408E+03 0.704E+02   -.200E+02 -.303E+02 -.127E+02
   0.365E+03 0.969E+02 0.731E+02   -.393E+03 -.111E+03 -.953E+02   0.279E+02 0.139E+02 0.222E+02
   -.358E+03 -.461E+02 -.615E+02   0.389E+03 0.585E+02 0.817E+02   -.303E+02 -.124E+02 -.202E+02
   -.424E+03 0.290E+02 -.201E+02   0.459E+03 -.373E+02 0.358E+02   -.346E+02 0.829E+01 -.156E+02
   0.382E+03 -.297E+02 0.527E+02   -.414E+03 0.401E+02 -.718E+02   0.319E+02 -.104E+02 0.191E+02
   -.356E+03 -.469E+02 0.642E+02   0.386E+03 0.586E+02 -.842E+02   -.307E+02 -.117E+02 0.200E+02
   0.419E+03 0.477E+02 -.424E+02   -.450E+03 -.594E+02 0.618E+02   0.314E+02 0.117E+02 -.195E+02
   0.363E+03 -.584E+02 -.639E+02   -.394E+03 0.700E+02 0.832E+02   0.313E+02 -.116E+02 -.194E+02
   -.395E+03 0.487E+02 0.503E+02   0.425E+03 -.605E+02 -.703E+02   -.308E+02 0.117E+02 0.200E+02
   0.262E+02 -.161E+02 -.498E+03   -.311E+02 0.283E+02 0.534E+03   0.497E+01 -.123E+02 -.364E+02
   -.530E+02 0.455E+02 0.411E+03   0.635E+02 -.650E+02 -.442E+03   -.105E+02 0.195E+02 0.315E+02
   0.971E+02 0.550E+02 0.395E+03   -.111E+03 -.764E+02 -.424E+03   0.137E+02 0.214E+02 0.289E+02
   -.941E+02 -.945E+02 -.424E+03   0.105E+03 0.115E+03 0.454E+03   -.112E+02 -.209E+02 -.300E+02
   -.982E+02 -.870E+02 0.436E+03   0.109E+03 0.105E+03 -.469E+03   -.109E+02 -.184E+02 0.324E+02
   0.587E+02 0.399E+02 -.411E+03   -.704E+02 -.605E+02 0.442E+03   0.117E+02 0.206E+02 -.302E+02
   -.703E+02 0.605E+02 -.388E+03   0.825E+02 -.808E+02 0.418E+03   -.122E+02 0.203E+02 -.303E+02
   0.135E+03 -.105E+03 0.416E+03   -.151E+03 0.130E+03 -.441E+03   0.158E+02 -.245E+02 0.249E+02
   -.111E+02 -.948E+01 -.125E+03   0.112E+02 0.959E+01 0.126E+03   -.731E-01 -.112E+00 -.788E+00
   -.132E+03 -.156E+03 -.129E+02   0.133E+03 0.155E+03 0.130E+02   -.913E+00 0.386E+00 -.123E+00
   -.109E+02 -.116E+03 -.126E+02   0.110E+02 0.117E+03 0.127E+02   -.747E-01 -.813E+00 -.835E-01
   0.302E+02 0.743E+03 -.146E+03   -.320E+00 -.761E+03 0.148E+03   -.299E+02 0.185E+02 -.139E+01
 -----------------------------------------------------------------------------------------------
   0.351E+02 -.129E+02 0.122E+02   -.290E-12 -.455E-12 -.284E-12   -.351E+02 0.129E+02 -.122E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.52448     18.46589      6.88847         0.000901     -0.001949     -0.000189
      6.93433     18.56458     18.55938        -0.003554     -0.002646     -0.002722
     18.44228      6.87462     18.49954         0.000864     -0.002769      0.001133
     16.34359      0.00643      9.50994        -0.000653     -0.000735     -0.000050
      2.62491      0.03050      9.54741        -0.001566     -0.000030     -0.000168
      9.50891      2.60254      0.05401         0.002775      0.001243     -0.000811
     -0.01489      9.50950     16.37808         0.001961     -0.000970     -0.000219
      0.04471      9.49873      2.64990         0.000449      0.000218     -0.001867
      0.03771     16.34629      9.52395        -0.002583      0.000192     -0.000209
      0.02590      2.60822      9.52752         0.001472     -0.001602      0.000386
     16.35048      9.48837      0.03957         0.001961     -0.000349      0.000462
      2.61099      9.49856      0.07356         0.001169      0.001052     -0.001121
      9.51654      0.00321      2.52608        -0.000059      0.001432     -0.002390
      9.46203      0.03655     16.45488         0.003117     -0.001173      0.000047
      9.60031     15.89905     18.82082        -0.004255      0.021964      0.001961
     16.78776     13.77329      5.17873         0.002304     -0.004431     -0.000084
      1.92478      5.02304     13.98861        -0.002786      0.001643     -0.001915
      1.99575      5.02612      5.07418        -0.002603      0.002742      0.003295
     16.90371     13.87762     13.90732         0.009140      0.000577      0.001159
      2.13086     13.78556     13.79892        -0.006618     -0.007402     -0.002612
     17.06819      4.95429      4.98104         0.002131     -0.000185      0.000280
     16.77959      5.16203     13.75030         0.004631      0.004939     -0.006825
      1.97298     13.98877      5.01925        -0.002377     -0.005872      0.004623
      5.18705     16.82909     13.89203        -0.000214      0.001050     -0.010368
     13.97250      1.94595      5.02476         0.000395     -0.006332      0.002266
      5.03351      1.96167      5.05787         0.003768     -0.003127      0.001086
     13.90341     16.97708     13.91788         0.000880      0.005244     -0.001085
     13.71015      2.13120     13.74456        -0.002288     -0.002786     -0.005168
      5.00779     17.06090      4.96297        -0.005427      0.001884      0.006274
     13.73187     16.82541      5.08777        -0.002189      0.002227      0.002082
      5.00082      2.00472     13.95599         0.001281     -0.006834      0.000618
     13.72563      5.17066     16.80279        -0.005429      0.006527      0.003704
      4.98815     13.97583      1.94271        -0.002852      0.006676     -0.004309
      5.04646      5.02775      2.02305         0.001324      0.005596     -0.004364
     13.89695     13.95251     16.99812        -0.001339     -0.006120      0.007018
     13.76630     13.70486      2.10593        -0.006419     -0.002061     -0.003344
      4.96477      5.00906     17.05472        -0.000335     -0.003079      0.006228
      5.17220     13.68043     16.85161         0.000959      0.002231     -0.000477
     13.96178      4.99900      1.98274         0.000950     -0.001510     -0.002233
      7.99873     14.31208      0.61469        -0.002209      0.007693      0.006394
     15.89609     14.20308      4.72425        -0.010706      0.000272     -0.002388
      2.82002      4.58519     14.42846         0.006811     -0.006229      0.003777
      2.87985      4.57702      4.62345         0.007332     -0.004814      0.003199
     16.02450     14.33744     14.35645        -0.000786      0.002846      0.002480
      3.02586     14.20919     14.25276         0.006433      0.001013      0.000987
     16.16335      4.52472      4.55279        -0.003652     -0.000809     -0.003942
     15.88064      4.73046     14.18811        -0.008837     -0.006546      0.002028
      2.85737     14.43472      4.56595         0.004471     -0.000388     -0.002665
      4.74347     15.92422     14.30626        -0.000188     -0.008283      0.002240
     14.42281      2.83080      4.57678         0.002085      0.002585     -0.006236
      4.58942      2.85176      4.61382        -0.000597      0.006854     -0.003900
     14.33638     16.08159     14.36181         0.007611     -0.009415      0.000329
     14.15273      3.02447     14.18368         0.001784      0.009158      0.001684
      4.56412     16.16209      4.53602        -0.005061     -0.003825      0.005372
     14.17622     15.92090      4.67344         0.002832     -0.005401     -0.003707
      4.55198      2.88684     14.41047        -0.006865      0.001694     -0.000597
     14.16305      4.73527     15.90553         0.001716     -0.002564     -0.011044
      4.55493     14.42975      2.83316        -0.006823      0.008385      0.004797
      4.59590      4.57813      2.90690        -0.000957     -0.006328      0.008237
     14.33360     14.37921     16.09620         0.007991     -0.001045     -0.012383
     14.19533     14.16417      2.99554         0.002707     -0.001416      0.007471
      4.53172      4.57694     16.15341        -0.002258     -0.007870     -0.004505
      4.73688     14.15214     15.97165         0.002823      0.008116     -0.006268
     14.41639      4.54965      2.86494         0.003405     -0.006090      0.004172
     15.94392     15.98320      6.44116        -0.004799     -0.001819     -0.004491
      2.83124      2.87330     12.63229         0.003910      0.000663      0.003627
      2.85505      2.83539      6.38914         0.002250      0.002653     -0.000677
     16.07286     16.07180     12.58558         0.001218     -0.001665      0.008596
      2.99735     15.97973     12.51933        -0.000050     -0.005197      0.000591
     16.20636      2.76646      6.29665        -0.000603      0.000948     -0.003994
     15.91615      2.97836     12.43371        -0.002099      0.002442      0.002492
      2.81916     16.19818      6.30666        -0.002092     -0.005539      0.001227
      6.50326     15.87942     16.07547         0.003350     -0.002959     -0.008352
     12.62035      2.83829      2.87588         0.009568      0.001826      0.002864
      6.36207      2.83822      2.87213        -0.001606      0.006155      0.001202
     12.59365     16.13972     16.12884         0.008809     -0.003393      0.003233
     12.39969      2.99732     15.94726        -0.001419      0.003476     -0.006275
      6.27900     16.21560      2.74816        -0.010559      0.001919      0.003851
     12.43936     15.89780      2.87586         0.000740     -0.003610      0.001989
      6.27734      2.81354     16.18353        -0.005814     -0.002444      0.000514
     15.93407      6.46947     15.95989         0.001753      0.001938     -0.000634
      2.84324     12.63534      2.85836         0.004203      0.005496      0.001696
      2.86696      6.35950      2.89730         0.002382     -0.003829      0.003664
     16.05569     12.59366     16.11907         0.003484      0.003240     -0.000471
     15.94894     12.41503      3.00283        -0.003885      0.001858      0.001755
      2.75403      6.30176     16.21625         0.003744     -0.008425     -0.000892
      2.96949     12.42056     15.97933         0.003626      0.002755     -0.003982
     16.20181      6.27158      2.79801        -0.002002     -0.007181      0.001804
     15.31860     15.35941      5.26841         0.001662     -0.000536      0.000972
      3.41002      3.46033     13.83775        -0.001720     -0.002542      0.000149
      3.44831      3.42777      5.18975        -0.000370     -0.000237      0.001436
     15.46525     15.48600     13.78112         0.001838      0.007397      0.001818
      3.60225     15.36580     13.70727        -0.002139     -0.003490     -0.003849
     15.58535      3.38500      5.12698         0.005965     -0.003311      0.005260
     15.30125      3.59051     13.61266         0.000334      0.000419      0.000402
      3.42648     15.58884      5.12151        -0.005671     -0.001246      0.007145
      5.31204     15.31195     15.43593         0.000488     -0.000782     -0.005119
     13.83439      3.41594      3.44822        -0.001828     -0.005610      0.000879
      5.16388      3.42752      3.47239         0.004297      0.003151     -0.003862
     13.77196     15.52572     15.51821        -0.009647     -0.000234      0.009199
     13.58314      3.59649     15.32954        -0.004157      0.002052      0.003337
      5.12152     15.58578      3.38497         0.001707      0.002919      0.001700
     13.61535     15.32067      3.53366        -0.008224     -0.001169     -0.001168
      5.11002      3.44270     15.56803         0.003535     -0.005638      0.008400
     15.31083      5.30130     15.33462        -0.000249      0.001778     -0.001004
      3.42614     13.84933      3.42725        -0.006980     -0.000194      0.000001
      3.45485      5.15335      3.48262        -0.002791      0.007056     -0.005513
     15.46019     13.78443     15.51382        -0.002398     -0.001302      0.008990
     15.33415     13.60549      3.58865        -0.002536     -0.002556     -0.004390
      3.38149      5.14156     15.58517        -0.002293      0.001923      0.006240
      3.58835     13.60507     15.38464        -0.002026     -0.004528     -0.001274
     15.58019      5.10135      3.41670         0.004604      0.002624     -0.003750
     16.35038     17.32703      8.04081        -0.002003      0.003087      0.002364
      2.51004      1.57918     10.98779        -0.000726     -0.004634     -0.004332
      2.52203      1.55129      8.04513        -0.000892     -0.003241      0.004868
     16.45147     17.37863     10.96029         0.000566      0.003839     -0.005230
      2.61952     17.31485     10.91451        -0.004349      0.003237     -0.005906
     16.67615      1.38191      7.84108         0.002401     -0.003340      0.002702
     16.29804      1.66569     10.81312         0.003007     -0.002906     -0.007807
      2.51363     17.45766      7.98917        -0.005855      0.001631      0.009120
      8.21145     16.09310     17.31356         0.004286      0.004148      0.004392
     10.95892      2.52093      1.60353        -0.001732     -0.006744     -0.008549
      8.01720      2.53403      1.58224         0.006409      0.002444     -0.003833
     10.99369     16.52575     17.45596         0.000071     -0.000065      0.010018
     10.81338      2.64382     17.30791        -0.004734     -0.001633      0.002681
      7.73186     16.79854      1.29683        -0.018912      0.019306     -0.009901
     10.85525     16.19994      1.50877        -0.008309      0.002874     -0.003242
      7.90409      2.45013     17.49722         0.006557     -0.003218      0.005072
     17.29798      8.05066     16.36908         0.002481      0.003178      0.001395
      1.56736     10.97337      2.55006        -0.004824     -0.005015     -0.003589
      1.58703      8.02075      2.57501        -0.001851      0.005577     -0.001383
     17.36668     10.96881     16.48201         0.007188     -0.005233      0.002071
     17.30311     10.82548      2.64109         0.005494     -0.006057     -0.001749
      1.35760      7.83186     16.69960        -0.000901      0.003096      0.001815
      1.65171     10.80155     16.34360        -0.001884     -0.005195     -0.001448
     17.49448      7.92506      2.48010         0.004813      0.007179     -0.003857
     17.39046     16.40999     10.95871         0.002669      0.002330     -0.006381
      1.56566      2.50137      8.04110        -0.001365      0.000105      0.003411
      1.55045      2.52625     10.98364        -0.003760     -0.003464     -0.005738
     17.33651     16.39430      8.00402         0.000766      0.002771      0.004076
     17.48454      2.45773      7.96106         0.005497     -0.002881      0.006560
      1.69341     16.33145     10.87975        -0.005500      0.000959     -0.004724
      1.44861     16.63165      7.87658        -0.006105     -0.001044      0.005774
     17.28287      2.58842     10.85984         0.005261     -0.002145     -0.005199
     16.67156      7.81568      1.41285         0.002488      0.003302     -0.004481
      2.57361     10.83559     17.32972        -0.001582     -0.007818      0.002679
      2.42407      7.94060     17.52307         0.000179      0.006152      0.004633
     16.32624     10.77931      1.70979         0.002432     -0.006490     -0.003662
      2.51703     10.96959      1.59269        -0.001017     -0.003355     -0.004661
     16.35160      8.03458     17.34103        -0.001395      0.003118      0.000749
     16.40786     10.96646     17.43061         0.005752     -0.004670      0.004171
      2.53473      8.01801      1.61629         0.000050      0.005945     -0.003346
      7.94406     17.48948      2.43292         0.001326      0.007816     -0.004179
     10.77567      1.69523     16.34713        -0.005296     -0.000571     -0.002177
      7.79992      1.40457     16.64285         0.004103     -0.005681      0.005551
     10.84218     17.22272      2.39828        -0.004935      0.006651     -0.004225
     10.94694     17.44119     16.46720        -0.002955      0.002867      0.008960
      8.00952      1.55123      2.50477         0.009230      0.000414     -0.001462
     10.97696      1.54628      2.53746        -0.004169     -0.006444     -0.005189
      8.05670     17.24518     16.61143         0.006843      0.000532     -0.006630
     15.47670     17.08822      7.07263        -0.004230     -0.004055     -0.003653
      3.32275      1.77657     12.01164         0.002464      0.001612      0.004985
      3.33764      1.73797      7.01763         0.004420     -0.000141     -0.002872
     15.61754     17.18671     11.96829        -0.002766     -0.000273      0.005388
      3.44299     17.11329     11.92986         0.001586     -0.001562      0.001710
     15.86873      1.55584      6.79291         0.000371      0.000099     -0.002206
     15.43347      1.89041     11.79062        -0.002517      0.002655     -0.000705
      3.37709     17.20682      7.02317        -0.000453     -0.003888     -0.000890
      7.25801     15.23678     17.00131        -0.002527     -0.001243      0.000027
     11.97763      3.33979      1.79707         0.007831     -0.002251     -0.003480
      6.99426      3.34860      1.78928        -0.002485      0.004034      0.001747
     12.00877     15.70034     17.26595         0.006604     -0.002250      0.006282
     11.81954      3.46735     17.07647         0.003777      0.004847     -0.000808
      6.68305     15.98551      1.47824        -0.022685      0.020312     -0.006457
     11.83944     15.36670      1.78641        -0.002768     -0.002638      0.001993
      6.96498      3.33634     17.22957        -0.003022      0.001536      0.000759
     17.05561      7.07844     15.50103        -0.002388     -0.004450     -0.003298
      1.75193     12.00796      3.35328        -0.001903      0.003098      0.003081
      1.77244      6.98937      3.38564         0.002659     -0.001746      0.000992
     17.16625     11.97778     15.65108         0.003175      0.003378     -0.002090
     17.08534     11.84005      3.45952        -0.000967      0.002054      0.003089
      1.54544      6.80027     15.87425         0.000908     -0.003105     -0.000294
      1.88037     11.78673     15.48875         0.005272      0.003238     -0.002297
     17.22128      6.97507      3.35319         0.000314     -0.002660      0.002052
     17.17330     15.58163     11.96766        -0.001115     -0.000340      0.003053
      1.75134      3.31350      7.01089         0.005590      0.002813     -0.004301
      1.73151      3.34687     12.00476        -0.000114      0.002158      0.003605
     17.09983     15.54990      7.00600        -0.000919     -0.003781     -0.002373
     17.21206      3.33109      7.01167        -0.000483      0.002578     -0.003544
      1.91136     15.48683     11.87616         0.000706     -0.002320      0.001998
      1.62064     15.83723      6.81899        -0.002755     -0.004272      0.002004
     17.06276      3.41839     11.86404         0.000211      0.002417      0.003462
     15.85550      6.77562      1.59325         0.000538     -0.001799     -0.002160
      3.40669     11.83856     17.12043         0.004381      0.001553      0.000805
      3.30408      6.99991     17.24178         0.003802     -0.005033     -0.000985
     15.46979     11.76610      1.91711        -0.003602     -0.000077      0.001588
      3.32608     12.00126      1.76565         0.000905      0.005041      0.002387
     15.49434      7.04992     17.10378        -0.005646     -0.002633     -0.005924
     15.57712     11.97509     17.22359         0.002614      0.003896     -0.000924
      3.34430      6.98464      1.79548         0.003796     -0.002251      0.000528
      7.05700     17.14812      3.35065         0.002503     -0.004972      0.007020
     11.76112      1.89758     15.48621         0.000322      0.007511     -0.006688
      6.78100      1.61604     15.81151        -0.003795     -0.003999      0.004054
     11.82360     17.04226      3.26083         0.004774      0.001849      0.000463
     11.94186     17.22034     15.63001         0.006551     -0.002549      0.002390
      6.97733      1.71883      3.32075         0.001656      0.003617      0.003684
     12.00940      1.72643      3.34464         0.002457     -0.002361      0.001719
      6.98369     17.12472     15.83534         0.006343     -0.005812     -0.016076
      0.02197      0.00357      9.57834        -0.000724      0.000429     -0.000101
      9.61927      0.07606      0.02339         0.000451     -0.001547     -0.001023
      0.01817      9.55535      0.05067         0.000608     -0.002636     -0.000256
      8.97016     14.32821      0.48094         0.001996      0.016886      0.011398
 -----------------------------------------------------------------------------------
    total drift:                                0.001895      0.002171     -0.001337


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1596.75047913 eV

  energy  without entropy=    -1596.75047913  energy(sigma->0) =    -1596.75047913
 


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


    POTLOK:  cpu time    0.8653: real time    0.8661


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


 stress matrix after NEB project (eV)
     -3.97823      0.17510     -1.34544
      0.17510     -1.46068     -0.25774
     -1.34544     -0.25774     -4.37966
  FORCES: max atom, RMS     0.031127    0.007861
  FORCE total and by dimension    0.114456    0.022685
  Stress total and by dimension    6.399687    4.379664
 writing wavefunctions
     LOOP+:  cpu time  148.0267: real time  148.9190
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.989
  2        0.030   5.967   0.000   5.997
  3        0.025   5.964   0.000   5.990
  4        0.142   0.146   0.051   0.339
  5        0.143   0.148   0.052   0.343
  6        0.143   0.150   0.054   0.346
  7        0.142   0.146   0.051   0.339
  8        0.143   0.148   0.053   0.343
  9        0.138   0.140   0.049   0.327
 10        0.143   0.149   0.053   0.345
 11        0.141   0.145   0.051   0.337
 12        0.143   0.149   0.053   0.345
 13        0.141   0.148   0.053   0.342
 14        0.141   0.148   0.053   0.341
 15        0.297   6.311   4.895  11.503
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.638   0.048   0.000   0.686
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.685
 25        0.638   0.048   0.000   0.686
 26        0.637   0.048   0.000   0.685
 27        0.637   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.686
 32        0.638   0.048   0.000   0.686
 33        0.639   0.048   0.000   0.686
 34        0.637   0.048   0.000   0.686
 35        0.637   0.048   0.000   0.686
 36        0.637   0.048   0.000   0.685
 37        0.637   0.048   0.000   0.685
 38        0.638   0.048   0.000   0.686
 39        0.637   0.048   0.000   0.685
 40        0.602   0.118   0.000   0.720
 41        0.870   1.770   0.000   2.640
 42        0.870   1.771   0.000   2.641
 43        0.869   1.771   0.000   2.640
 44        0.870   1.771   0.000   2.640
 45        0.870   1.768   0.000   2.638
 46        0.869   1.771   0.000   2.641
 47        0.869   1.770   0.000   2.639
 48        0.870   1.770   0.000   2.640
 49        0.867   1.765   0.000   2.632
 50        0.870   1.771   0.000   2.641
 51        0.869   1.771   0.000   2.640
 52        0.869   1.770   0.000   2.638
 53        0.869   1.769   0.000   2.638
 54        0.869   1.769   0.000   2.638
 55        0.867   1.765   0.000   2.632
 56        0.870   1.772   0.000   2.642
 57        0.869   1.771   0.000   2.640
 58        0.870   1.770   0.000   2.640
 59        0.869   1.771   0.000   2.640
 60        0.869   1.771   0.000   2.641
 61        0.871   1.770   0.000   2.641
 62        0.869   1.771   0.000   2.640
 63        0.870   1.771   0.000   2.641
 64        0.870   1.770   0.000   2.640
 65        0.873   1.760   0.000   2.634
 66        0.874   1.777   0.000   2.651
 67        0.874   1.771   0.000   2.645
 68        0.873   1.771   0.000   2.644
 69        0.872   1.769   0.000   2.641
 70        0.875   1.769   0.000   2.644
 71        0.873   1.771   0.000   2.645
 72        0.874   1.766   0.000   2.641
 73        0.873   1.760   0.000   2.633
 74        0.874   1.777   0.000   2.650
 75        0.874   1.771   0.000   2.645
 76        0.873   1.766   0.000   2.639
 77        0.873   1.773   0.000   2.646
 78        0.874   1.767   0.000   2.641
 79        0.872   1.767   0.000   2.639
 80        0.875   1.770   0.000   2.645
 81        0.875   1.763   0.000   2.638
 82        0.874   1.775   0.000   2.649
 83        0.874   1.771   0.000   2.644
 84        0.874   1.772   0.000   2.646
 85        0.874   1.774   0.000   2.647
 86        0.875   1.769   0.000   2.644
 87        0.873   1.773   0.000   2.647
 88        0.875   1.769   0.000   2.644
 89        0.859   1.781   0.000   2.640
 90        0.863   1.786   0.000   2.649
 91        0.861   1.784   0.000   2.646
 92        0.861   1.784   0.000   2.645
 93        0.860   1.778   0.000   2.638
 94        0.862   1.788   0.000   2.650
 95        0.861   1.783   0.000   2.644
 96        0.861   1.785   0.000   2.646
 97        0.859   1.783   0.000   2.643
 98        0.863   1.784   0.000   2.647
 99        0.862   1.783   0.000   2.645
100        0.861   1.786   0.000   2.647
101        0.862   1.783   0.000   2.645
102        0.861   1.785   0.000   2.646
103        0.860   1.780   0.000   2.641
104        0.862   1.788   0.000   2.649
105        0.861   1.786   0.000   2.647
106        0.862   1.784   0.000   2.647
107        0.862   1.784   0.000   2.646
108        0.862   1.785   0.000   2.647
109        0.862   1.785   0.000   2.648
110        0.861   1.787   0.000   2.648
111        0.862   1.785   0.000   2.647
112        0.862   1.787   0.000   2.649
113        1.266   2.572   0.000   3.838
114        1.264   2.584   0.000   3.848
115        1.265   2.579   0.000   3.844
116        1.263   2.585   0.000   3.848
117        1.264   2.580   0.000   3.843
118        1.265   2.573   0.000   3.838
119        1.262   2.583   0.000   3.845
120        1.268   2.574   0.000   3.842
121        1.256   2.575   0.000   3.832
122        1.265   2.581   0.000   3.846
123        1.266   2.580   0.000   3.846
124        1.255   2.590   0.000   3.845
125        1.264   2.581   0.000   3.845
126        1.271   2.543   0.000   3.813
127        1.252   2.583   0.000   3.835
128        1.269   2.572   0.000   3.841
129        1.266   2.574   0.000   3.840
130        1.264   2.582   0.000   3.846
131        1.265   2.579   0.000   3.845
132        1.263   2.585   0.000   3.848
133        1.264   2.582   0.000   3.845
134        1.265   2.573   0.000   3.838
135        1.262   2.583   0.000   3.845
136        1.268   2.575   0.000   3.843
137        1.262   2.584   0.000   3.846
138        1.265   2.579   0.000   3.844
139        1.264   2.585   0.000   3.849
140        1.265   2.566   0.000   3.832
141        1.268   2.578   0.000   3.846
142        1.262   2.577   0.000   3.839
143        1.264   2.572   0.000   3.836
144        1.264   2.581   0.000   3.845
145        1.265   2.573   0.000   3.838
146        1.264   2.582   0.000   3.846
147        1.268   2.577   0.000   3.845
148        1.262   2.584   0.000   3.846
149        1.264   2.584   0.000   3.847
150        1.266   2.573   0.000   3.839
151        1.263   2.585   0.000   3.847
152        1.265   2.579   0.000   3.844
153        1.268   2.579   0.000   3.848
154        1.262   2.582   0.000   3.844
155        1.264   2.576   0.000   3.840
156        1.267   2.569   0.000   3.835
157        1.265   2.584   0.000   3.848
158        1.266   2.575   0.000   3.841
159        1.263   2.580   0.000   3.844
160        1.266   2.565   0.000   3.832
161        1.280   2.559   0.000   3.839
162        1.279   2.568   0.000   3.846
163        1.279   2.566   0.000   3.844
164        1.279   2.566   0.000   3.845
165        1.278   2.566   0.000   3.844
166        1.279   2.560   0.000   3.839
167        1.279   2.564   0.000   3.843
168        1.280   2.563   0.000   3.843
169        1.281   2.560   0.000   3.841
170        1.279   2.568   0.000   3.847
171        1.279   2.567   0.000   3.845
172        1.278   2.568   0.000   3.846
173        1.279   2.568   0.000   3.846
174        1.274   2.567   0.000   3.841
175        1.279   2.567   0.000   3.845
176        1.280   2.565   0.000   3.846
177        1.280   2.560   0.000   3.840
178        1.279   2.566   0.000   3.845
179        1.278   2.565   0.000   3.844
180        1.279   2.566   0.000   3.845
181        1.279   2.567   0.000   3.846
182        1.279   2.560   0.000   3.839
183        1.279   2.564   0.000   3.843
184        1.280   2.564   0.000   3.845
185        1.278   2.565   0.000   3.843
186        1.279   2.566   0.000   3.844
187        1.279   2.567   0.000   3.846
188        1.280   2.557   0.000   3.837
189        1.281   2.565   0.000   3.845
190        1.278   2.563   0.000   3.841
191        1.279   2.560   0.000   3.838
192        1.279   2.567   0.000   3.846
193        1.279   2.560   0.000   3.839
194        1.279   2.568   0.000   3.847
195        1.281   2.565   0.000   3.845
196        1.279   2.566   0.000   3.845
197        1.279   2.567   0.000   3.846
198        1.280   2.559   0.000   3.839
199        1.279   2.565   0.000   3.844
200        1.279   2.565   0.000   3.844
201        1.281   2.563   0.000   3.844
202        1.278   2.565   0.000   3.843
203        1.279   2.560   0.000   3.840
204        1.279   2.566   0.000   3.846
205        1.280   2.562   0.000   3.842
206        1.278   2.564   0.000   3.843
207        1.278   2.567   0.000   3.845
208        1.280   2.558   0.000   3.838
209        1.590   3.626   0.000   5.217
210        1.592   3.628   0.000   5.220
211        1.590   3.627   0.000   5.217
212        1.571   3.501   0.000   5.072
------------------------------------------------
tot      208.761 416.072   5.469 630.301
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000   0.000   0.000   0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000   0.000   0.000   0.001
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000   0.000  -0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000  -0.000   0.000  -0.000
 13       -0.000  -0.000   0.000  -0.000
 14       -0.000  -0.000   0.000  -0.000
 15        0.039   0.037   3.452   3.528
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000   0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.012   0.002   0.000   0.013
 41        0.000   0.001   0.000   0.001
 42        0.000   0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.001   0.000   0.001
 45        0.000   0.001   0.000   0.001
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.001   0.000   0.001
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59       -0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.001   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.001   0.000   0.001
 77        0.000   0.000   0.000   0.000
 78        0.001   0.002   0.000   0.002
 79       -0.000   0.004   0.000   0.004
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.000   0.000  -0.000
 96       -0.000  -0.000   0.000  -0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100       -0.000  -0.000   0.000  -0.000
101        0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104        0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.000   0.000   0.000   0.000
114       -0.000   0.000   0.000   0.000
115       -0.000   0.000   0.000   0.000
116       -0.000  -0.000   0.000  -0.000
117       -0.000  -0.000   0.000  -0.000
118       -0.000   0.000   0.000  -0.000
119        0.000   0.000   0.000   0.000
120        0.000  -0.000   0.000  -0.000
121       -0.004  -0.020   0.000  -0.024
122        0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124       -0.002  -0.014   0.000  -0.016
125        0.000   0.000   0.000   0.000
126        0.010   0.022   0.000   0.032
127       -0.004  -0.023   0.000  -0.027
128        0.000   0.000   0.000   0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137        0.000   0.000   0.000   0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140        0.000   0.000   0.000   0.000
141       -0.000  -0.000   0.000  -0.000
142        0.000   0.000   0.000   0.000
143        0.000   0.000   0.000   0.000
144       -0.000  -0.000   0.000  -0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.000  -0.000   0.000  -0.000
153        0.001   0.006   0.000   0.007
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.005   0.000   0.005
157        0.001   0.010   0.000   0.010
158       -0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.005   0.000   0.005
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000   0.005   0.000   0.005
170        0.000   0.000   0.000   0.000
171        0.000   0.000   0.000   0.000
172        0.001   0.007   0.000   0.007
173        0.000   0.000   0.000   0.000
174        0.000   0.003   0.000   0.003
175        0.001   0.005   0.000   0.007
176        0.000   0.000   0.000   0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000   0.000   0.000   0.000
180        0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183        0.000   0.000   0.000   0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186        0.000   0.000   0.000   0.000
187        0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000   0.000   0.000   0.000
200        0.000   0.000   0.000   0.000
201        0.000   0.007   0.000   0.008
202        0.000   0.000   0.000   0.000
203        0.000  -0.000   0.000  -0.000
204        0.000   0.005   0.000   0.005
205        0.001   0.017   0.000   0.017
206       -0.000   0.000   0.000   0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.008   0.000   0.008
209       -0.000  -0.000   0.000  -0.000
210        0.002   0.011   0.000   0.012
211        0.000   0.000   0.000   0.000
212        0.006   0.097   0.000   0.103
------------------------------------------------
tot        0.063   0.207   3.452   3.722
 

 total amount of memory used by VASP on root node   192126. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41350. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48522. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      279.365
                            User time (sec):      275.603
                          System time (sec):        3.762
                         Elapsed time (sec):      282.585
  
                   Maximum memory used (kb):      477892.
                   Average memory used (kb):           0.
  
                          Minor page faults:       118626
                          Major page faults:            8
                 Voluntary context switches:         7069
