 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.29  23:13:15
 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  0.975  0.365-
   2  0.362  0.991  0.977- 209 2.73
   3  0.979  0.364  0.980-
   4  0.864  0.000  0.503- 118 2.11 115 2.12 112 2.16 117 2.19 208 2.59   9 3.64
   5  0.138  0.001  0.505- 116 2.12 113 2.12 114 2.15 119 2.15 208 2.60  10 3.65
   6  0.503  0.139  0.003- 121 2.11 124 2.12 127 2.15 122 2.15 209 2.60  13 3.61  14 3.63
   7  0.001  0.503  0.866- 131 2.11 134 2.11 128 2.17 133 2.19 210 2.58  11 3.64
   8  0.002  0.503  0.140- 129 2.12 132 2.12 130 2.14 135 2.15 210 2.60  12 3.65
   9  1.000  0.864  0.505- 141 2.13 136 2.14 139 2.20 142 2.22 208 2.56   4 3.64
  10  0.002  0.137  0.504- 138 2.11 143 2.12 140 2.14 137 2.14 208 2.61   5 3.65
  11  0.865  0.502  0.002- 147 2.11 150 2.11 149 2.17 144 2.19 210 2.58   7 3.64
  12  0.139  0.503  0.004- 148 2.12 145 2.12 151 2.14 146 2.15 210 2.60   8 3.65
  13  0.503  0.002  0.136- 155 2.12 158 2.12 157 2.14 152 2.14 209 2.53   6 3.61
  14  0.502  0.001  0.869- 153 2.11 156 2.11 159 2.16 154 2.18 209 2.52   6 3.63
  15  0.503  0.856  0.002- 211 1.64 123 2.02 126 2.02 120 2.08 125 2.10 209 2.75
  16  0.886  0.728  0.273-  40 1.09
  17  0.104  0.266  0.739-  41 1.09
  18  0.105  0.265  0.268-  42 1.09
  19  0.892  0.735  0.735-  43 1.09
  20  0.114  0.728  0.730-  44 1.09
  21  0.902  0.263  0.265-  45 1.09
  22  0.889  0.272  0.728-  46 1.09
  23  0.105  0.740  0.265-  47 1.09
  24  0.273  0.891  0.733-  48 1.09
  25  0.738  0.104  0.266-  49 1.09
  26  0.265  0.103  0.266-  50 1.09
  27  0.730  0.896  0.738-  51 1.09
  28  0.727  0.111  0.728-  52 1.09
  29  0.265  0.903  0.261-  53 1.09
  30  0.727  0.892  0.268-  54 1.09
  31  0.266  0.106  0.738-  55 1.09
  32  0.728  0.272  0.890-  56 1.09
  33  0.265  0.738  0.103-  57 1.09
  34  0.265  0.266  0.106-  58 1.09
  35  0.733  0.732  0.898-  59 1.09
  36  0.727  0.728  0.110-  60 1.09
  37  0.264  0.265  0.901-  61 1.09
  38  0.274  0.727  0.892-  62 1.09
  39  0.738  0.265  0.105-  63 1.09
  40  0.840  0.751  0.249-  16 1.09 108 1.40  88 1.40
  41  0.151  0.243  0.762-  17 1.09 109 1.40  89 1.40
  42  0.151  0.242  0.244-  18 1.09 106 1.40  90 1.40
  43  0.845  0.758  0.759-  19 1.09 107 1.40  91 1.40
  44  0.161  0.751  0.754-  20 1.09 110 1.40  92 1.40
  45  0.854  0.240  0.242-  21 1.09 111 1.40  93 1.40
  46  0.842  0.249  0.751-  22 1.09 104 1.40  94 1.40
  47  0.151  0.764  0.241-  23 1.09 105 1.40  95 1.40
  48  0.251  0.843  0.756-  24 1.09  92 1.40  96 1.41
  49  0.762  0.151  0.243-  25 1.09  93 1.40  97 1.40
  50  0.242  0.150  0.243-  26 1.09  90 1.40  98 1.40
  51  0.754  0.848  0.761-  27 1.09  91 1.40  99 1.41
  52  0.751  0.159  0.751-  28 1.09  94 1.40 100 1.40
  53  0.241  0.856  0.239-  29 1.09  95 1.40 101 1.41
  54  0.750  0.844  0.246-  30 1.09  88 1.40 102 1.40
  55  0.242  0.153  0.762-  31 1.09 103 1.40  89 1.40
  56  0.751  0.249  0.843-  32 1.09 100 1.40 104 1.40
  57  0.242  0.763  0.150-  33 1.09 105 1.40 101 1.40
  58  0.242  0.242  0.153-  34 1.09  98 1.40 106 1.40
  59  0.755  0.756  0.851-  35 1.09 107 1.40  99 1.40
  60  0.750  0.751  0.157-  36 1.09 108 1.40 102 1.40
  61  0.241  0.242  0.854-  37 1.09 103 1.40 109 1.40
  62  0.251  0.750  0.845-  38 1.09 110 1.40  96 1.40
  63  0.762  0.242  0.152-  39 1.09 111 1.40  97 1.40
  64  0.843  0.845  0.340- 160 1.36 187 1.36  88 1.47
  65  0.151  0.152  0.668- 186 1.35 161 1.35  89 1.46
  66  0.150  0.149  0.337- 185 1.35 162 1.35  90 1.46
  67  0.846  0.850  0.666- 163 1.35 184 1.36  91 1.47
  68  0.158  0.844  0.662- 164 1.35 189 1.35  92 1.47
  69  0.856  0.147  0.334- 165 1.35 188 1.36  93 1.46
  70  0.843  0.157  0.658- 166 1.35 191 1.35  94 1.46
  71  0.149  0.857  0.333- 190 1.35 167 1.36  95 1.47
  72  0.342  0.844  0.850- 207 1.36 168 1.36  96 1.47
  73  0.667  0.151  0.152- 169 1.35 206 1.35  97 1.46
  74  0.335  0.150  0.151- 205 1.35 170 1.35  98 1.46
  75  0.662  0.848  0.855- 171 1.35 204 1.36  99 1.47
  76  0.658  0.157  0.845- 201 1.35 172 1.35 100 1.46
  77  0.335  0.855  0.146- 173 1.35 200 1.36 101 1.47
  78  0.659  0.845  0.151- 174 1.35 203 1.36 102 1.47
  79  0.334  0.150  0.856- 202 1.35 175 1.36 103 1.46
  80  0.845  0.341  0.845- 197 1.36 176 1.36 104 1.46
  81  0.151  0.668  0.151- 196 1.35 177 1.35 105 1.46
  82  0.150  0.336  0.153- 199 1.35 178 1.35 106 1.46
  83  0.849  0.664  0.851- 198 1.35 179 1.35 107 1.46
  84  0.843  0.658  0.158- 195 1.35 180 1.35 108 1.46
  85  0.148  0.334  0.857- 181 1.35 194 1.36 109 1.46
  86  0.159  0.658  0.846- 182 1.35 193 1.35 110 1.46
  87  0.857  0.333  0.149- 192 1.35 183 1.36 111 1.46
  88  0.810  0.813  0.278-  40 1.40  54 1.40  64 1.47
  89  0.182  0.183  0.731-  55 1.40  41 1.40  65 1.46
  90  0.181  0.181  0.274-  50 1.40  42 1.40  66 1.46
  91  0.814  0.818  0.730-  43 1.40  51 1.40  67 1.47
  92  0.190  0.812  0.724-  44 1.40  48 1.40  68 1.47
  93  0.823  0.180  0.272-  49 1.40  45 1.40  69 1.46
  94  0.811  0.189  0.721-  52 1.40  46 1.40  70 1.46
  95  0.181  0.826  0.270-  47 1.40  53 1.40  71 1.47
  96  0.281  0.812  0.816-  62 1.40  48 1.41  72 1.47
  97  0.731  0.182  0.183-  49 1.40  63 1.40  73 1.46
  98  0.272  0.181  0.183-  58 1.40  50 1.40  74 1.46
  99  0.725  0.817  0.822-  59 1.40  51 1.41  75 1.47
 100  0.721  0.189  0.812-  52 1.40  56 1.40  76 1.46
 101  0.272  0.824  0.178-  57 1.40  53 1.41  77 1.47
 102  0.720  0.813  0.186-  60 1.40  54 1.40  78 1.47
 103  0.272  0.182  0.823-  61 1.40  55 1.40  79 1.46
 104  0.812  0.279  0.812-  46 1.40  56 1.40  80 1.46
 105  0.182  0.733  0.181-  47 1.40  57 1.40  81 1.46
 106  0.181  0.272  0.183-  42 1.40  58 1.40  82 1.46
 107  0.816  0.727  0.820-  43 1.40  59 1.40  83 1.46
 108  0.810  0.721  0.189-  60 1.40  40 1.40  84 1.46
 109  0.181  0.272  0.823-  61 1.40  41 1.40  85 1.46
 110  0.191  0.720  0.814-  44 1.40  62 1.40  86 1.46
 111  0.824  0.271  0.181-  45 1.40  63 1.40  87 1.46
 112  0.864  0.916  0.425- 160 1.33 139 1.36   4 2.16
 113  0.134  0.083  0.581- 161 1.32 138 1.35   5 2.12
 114  0.133  0.081  0.425- 162 1.33 137 1.35   5 2.15
 115  0.867  0.919  0.580- 163 1.32 136 1.35   4 2.12
 116  0.136  0.915  0.577- 164 1.32 141 1.35   5 2.12
 117  0.881  0.073  0.415- 165 1.33 140 1.35   4 2.19
 118  0.863  0.088  0.572- 166 1.32 143 1.35   4 2.11
 119  0.132  0.923  0.423- 167 1.32 142 1.35   5 2.15
 120  0.427  0.863  0.922- 168 1.32 159 1.36  15 2.08
 121  0.579  0.135  0.085- 169 1.32 158 1.35   6 2.11
 122  0.422  0.132  0.083- 170 1.33 157 1.35   6 2.15
 123  0.576  0.865  0.925- 171 1.32 156 1.36  15 2.02
 124  0.575  0.136  0.917- 172 1.32 153 1.35   6 2.12
 125  0.422  0.871  0.076- 173 1.32 152 1.36  15 2.10
 126  0.575  0.864  0.080- 174 1.32 155 1.36  15 2.02
 127  0.421  0.133  0.924- 175 1.32 154 1.35   6 2.15
 128  0.917  0.424  0.867- 176 1.33 149 1.36   7 2.17
 129  0.083  0.581  0.135- 177 1.32 148 1.35   8 2.12
 130  0.083  0.424  0.135- 178 1.33 151 1.35   8 2.14
 131  0.919  0.579  0.870- 179 1.32 150 1.35   7 2.11
 132  0.915  0.574  0.139- 180 1.32 147 1.35   8 2.12
 133  0.074  0.415  0.882- 181 1.33 146 1.35   7 2.19
 134  0.089  0.572  0.865- 182 1.32 145 1.35   7 2.11
 135  0.925  0.420  0.132- 183 1.32 144 1.35   8 2.15
 136  0.916  0.868  0.581- 184 1.32 115 1.35   9 2.14
 137  0.082  0.131  0.425- 185 1.33 114 1.35  10 2.14
 138  0.083  0.134  0.580- 186 1.32 113 1.35  10 2.11
 139  0.916  0.866  0.424- 187 1.33 112 1.36   9 2.20
 140  0.924  0.130  0.422- 188 1.32 117 1.35  10 2.14
 141  0.087  0.863  0.576- 189 1.32 116 1.35   9 2.13
 142  0.076  0.878  0.416- 190 1.33 119 1.35   9 2.22
 143  0.915  0.136  0.575- 191 1.32 118 1.35  10 2.12
 144  0.882  0.414  0.075- 192 1.33 135 1.35  11 2.19
 145  0.138  0.574  0.917- 193 1.32 134 1.35  12 2.12
 146  0.130  0.420  0.926- 194 1.32 133 1.35  12 2.15
 147  0.863  0.571  0.090- 195 1.32 132 1.35  11 2.11
 148  0.133  0.580  0.085- 196 1.32 129 1.35  12 2.12
 149  0.867  0.424  0.918- 197 1.33 128 1.36  11 2.17
 150  0.869  0.579  0.921- 198 1.32 131 1.35  11 2.11
 151  0.133  0.424  0.085- 199 1.32 130 1.35  12 2.14
 152  0.424  0.921  0.127- 200 1.32 125 1.36  13 2.14
 153  0.573  0.087  0.866- 201 1.32 124 1.35  14 2.11
 154  0.416  0.077  0.880- 202 1.33 127 1.35  14 2.18
 155  0.575  0.917  0.129- 203 1.32 126 1.36  13 2.12
 156  0.576  0.917  0.877- 204 1.32 123 1.36  14 2.11
 157  0.422  0.081  0.133- 205 1.32 122 1.35  13 2.14
 158  0.579  0.084  0.135- 206 1.32 121 1.35  13 2.12
 159  0.423  0.918  0.876- 207 1.33 120 1.36  14 2.16
 160  0.818  0.904  0.374- 112 1.33  64 1.36
 161  0.177  0.094  0.635- 113 1.32  65 1.35
 162  0.176  0.091  0.370- 114 1.33  66 1.35
 163  0.822  0.909  0.634- 115 1.32  67 1.35
 164  0.181  0.905  0.630- 116 1.32  68 1.35
 165  0.838  0.083  0.360- 117 1.33  69 1.35
 166  0.817  0.100  0.624- 118 1.32  70 1.35
 167  0.178  0.910  0.371- 119 1.32  71 1.36
 168  0.377  0.817  0.907- 120 1.32  72 1.36
 169  0.633  0.177  0.095- 121 1.32  73 1.35
 170  0.368  0.175  0.093- 122 1.33  74 1.35
 171  0.629  0.821  0.913- 123 1.32  75 1.35
 172  0.628  0.180  0.905- 124 1.32  76 1.35
 173  0.366  0.829  0.087- 125 1.32  77 1.35
 174  0.626  0.819  0.093- 126 1.32  78 1.35
 175  0.371  0.179  0.910- 127 1.32  79 1.36
 176  0.904  0.373  0.821- 128 1.33  80 1.36
 177  0.093  0.636  0.177- 129 1.32  81 1.35
 178  0.093  0.370  0.178- 130 1.33  82 1.35
 179  0.908  0.632  0.826- 131 1.32  83 1.35
 180  0.903  0.628  0.182- 132 1.32  84 1.35
 181  0.084  0.361  0.838- 133 1.33  85 1.35
 182  0.101  0.624  0.820- 134 1.32  86 1.35
 183  0.910  0.370  0.179- 135 1.32  87 1.36
 184  0.905  0.824  0.634- 136 1.32  67 1.36
 185  0.092  0.175  0.370- 137 1.33  66 1.35
 186  0.093  0.177  0.634- 138 1.32  65 1.35
 187  0.903  0.822  0.371- 139 1.33  64 1.36
 188  0.910  0.176  0.371- 140 1.32  69 1.36
 189  0.100  0.818  0.628- 141 1.32  68 1.35
 190  0.085  0.837  0.360- 142 1.33  71 1.35
 191  0.904  0.180  0.628- 143 1.32  70 1.35
 192  0.839  0.359  0.085- 144 1.33  87 1.35
 193  0.182  0.627  0.906- 145 1.32  86 1.35
 194  0.177  0.370  0.911- 146 1.32  85 1.36
 195  0.817  0.623  0.100- 147 1.32  84 1.35
 196  0.176  0.635  0.094- 148 1.32  81 1.35
 197  0.821  0.372  0.905- 149 1.33  80 1.36
 198  0.824  0.631  0.910- 150 1.32  83 1.35
 199  0.176  0.369  0.094- 151 1.32  82 1.35
 200  0.370  0.912  0.171- 152 1.32  77 1.36
 201  0.625  0.098  0.820- 153 1.32  76 1.35
 202  0.361  0.086  0.837- 154 1.33  79 1.35
 203  0.627  0.905  0.174- 155 1.32  78 1.36
 204  0.629  0.907  0.832- 156 1.32  75 1.36
 205  0.368  0.091  0.176- 157 1.32  74 1.35
 206  0.633  0.094  0.178- 158 1.32  73 1.35
 207  0.371  0.907  0.831- 159 1.33  72 1.36
 208  0.001  0.999  0.507-   9 2.56   4 2.59   5 2.60  10 2.61
 209  0.504  0.001  0.002-  14 2.52  13 2.53   6 2.60   2 2.73  15 2.75
 210  0.001  0.506  0.003-  11 2.58   7 2.58  12 2.60   8 2.60
 211  0.499  0.769  0.004-  15 1.64
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    550
   number of dos      NEDOS =    301   number of ions     NIONS =    211
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  24  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 =     875.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.04       216.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.828136  1.564951  9.331007  0.685810
  Thomas-Fermi vector in A             =   1.940460
 
 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) 
   0.97957691  0.97549246  0.36472782
   0.36217947  0.99074853  0.97664097
   0.97856590  0.36418064  0.97967823
   0.86350652  0.00002405  0.50330900
   0.13826146  0.00082384  0.50472529
   0.50309424  0.13877711  0.00300024
   0.00091340  0.50299952  0.86591871
   0.00199283  0.50335844  0.14011065
   0.99990508  0.86382628  0.50458884
   0.00170114  0.13736380  0.50390661
   0.86481325  0.50190090  0.00196578
   0.13852161  0.50283858  0.00387022
   0.50278340  0.00173113  0.13613995
   0.50228779  0.00090487  0.86926007
   0.50257302  0.85571586  0.00179866
   0.88644858  0.72782795  0.27332704
   0.10392907  0.26610679  0.73859650
   0.10453421  0.26529185  0.26775653
   0.89191837  0.73453649  0.73521231
   0.11352755  0.72801120  0.73025792
   0.90188509  0.26283445  0.26462090
   0.88901065  0.27215429  0.72807530
   0.10476591  0.74047678  0.26494298
   0.27344220  0.89061908  0.73297257
   0.73811609  0.10386942  0.26623711
   0.26531661  0.10326005  0.26638043
   0.73012917  0.89552624  0.73837544
   0.72720833  0.11148560  0.72807583
   0.26477277  0.90336447  0.26122983
   0.72715120  0.89156924  0.26828381
   0.26609824  0.10578105  0.73798566
   0.72828483  0.27202669  0.89008511
   0.26516790  0.73845580  0.10318966
   0.26542484  0.26585832  0.10618197
   0.73270002  0.73247160  0.89832004
   0.72748739  0.72756208  0.10957727
   0.26409506  0.26510195  0.90147683
   0.27445770  0.72651004  0.89208316
   0.73827196  0.26531861  0.10520093
   0.83975371  0.75145189  0.24914160
   0.15105145  0.24274011  0.76220389
   0.15126134  0.24158226  0.24384398
   0.84488444  0.75752777  0.75920894
   0.16073957  0.75118775  0.75381877
   0.85411944  0.24013741  0.24173117
   0.84166803  0.24914260  0.75140715
   0.15132648  0.76418640  0.24073109
   0.25061716  0.84276725  0.75552171
   0.76201864  0.15065371  0.24261490
   0.24172985  0.15041713  0.24307502
   0.75391245  0.84812609  0.76100232
   0.75055281  0.15874470  0.75134369
   0.24140133  0.85575552  0.23866483
   0.75018287  0.84355389  0.24627041
   0.24232919  0.15250891  0.76187071
   0.75125728  0.24905800  0.84253873
   0.24156820  0.76297512  0.14966245
   0.24177799  0.24186726  0.15289856
   0.75538162  0.75638930  0.85108728
   0.75037868  0.75120205  0.15690682
   0.24121248  0.24219783  0.85380246
   0.25115360  0.75042555  0.84507833
   0.76210248  0.24151530  0.15199262
   0.84277191  0.84532003  0.34049689
   0.15130274  0.15183081  0.66751941
   0.15015032  0.14921448  0.33708996
   0.84625313  0.84989432  0.66646909
   0.15763341  0.84438505  0.66165749
   0.85621759  0.14690045  0.33386336
   0.84319670  0.15678402  0.65839970
   0.14864486  0.85718691  0.33270621
   0.34240484  0.84429358  0.85037596
   0.66679601  0.15135686  0.15237287
   0.33530299  0.14977526  0.15111101
   0.66185530  0.84794204  0.85536948
   0.65844912  0.15650658  0.84490381
   0.33500520  0.85457025  0.14569069
   0.65877963  0.84493616  0.15129558
   0.33393268  0.14976080  0.85573440
   0.84475524  0.34102386  0.84510319
   0.15063837  0.66848972  0.15112317
   0.15040596  0.33604710  0.15259288
   0.84861367  0.66420458  0.85138291
   0.84258186  0.65758536  0.15768372
   0.14771355  0.33377163  0.85675616
   0.15854971  0.65754517  0.84573835
   0.85653238  0.33254316  0.14881838
   0.80991558  0.81285361  0.27807571
   0.18205290  0.18295227  0.73127175
   0.18141789  0.18072865  0.27368244
   0.81413804  0.81818878  0.72957304
   0.19049662  0.81230520  0.72426695
   0.82346011  0.17985172  0.27199219
   0.81101066  0.18890554  0.72096315
   0.18112421  0.82554737  0.26975246
   0.28083444  0.81181524  0.81601043
   0.73112258  0.18165364  0.18277087
   0.27197208  0.18106179  0.18273914
   0.72452878  0.81712267  0.82178403
   0.72065338  0.18877809  0.81212381
   0.27159839  0.82431076  0.17848813
   0.72044445  0.81267526  0.18556644
   0.27179225  0.18215287  0.82305277
   0.81173946  0.27919874  0.81215502
   0.18153761  0.73283200  0.18084210
   0.18147554  0.27218884  0.18349805
   0.81566607  0.72674759  0.81990022
   0.81006199  0.72064461  0.18860000
   0.18059508  0.27222061  0.82346475
   0.19091952  0.72027548  0.81408008
   0.82355255  0.27066674  0.18146352
   0.86404729  0.91629745  0.42528688
   0.13391910  0.08324798  0.58067533
   0.13280040  0.08115847  0.42464748
   0.86669980  0.91896432  0.58040085
   0.13628060  0.91523910  0.57721920
   0.88088184  0.07329803  0.41534583
   0.86270069  0.08778153  0.57226111
   0.13196613  0.92259679  0.42252462
   0.42650060  0.86325343  0.92229235
   0.57888389  0.13460694  0.08498460
   0.42241383  0.13204348  0.08266395
   0.57643885  0.86456783  0.92542058
   0.57508043  0.13636774  0.91703968
   0.42163675  0.87070577  0.07641596
   0.57462873  0.86422464  0.08029940
   0.42119494  0.13272209  0.92436761
   0.91705247  0.42449469  0.86682942
   0.08311010  0.58052107  0.13534718
   0.08302040  0.42419323  0.13547728
   0.91937866  0.57925628  0.87023106
   0.91476033  0.57384753  0.13886518
   0.07432667  0.41509751  0.88216063
   0.08879509  0.57190813  0.86484829
   0.92465820  0.42019034  0.13224064
   0.91648851  0.86775272  0.58066581
   0.08227570  0.13149780  0.42458825
   0.08327571  0.13350857  0.58040931
   0.91574615  0.86645259  0.42395837
   0.92419819  0.12978086  0.42156209
   0.08748551  0.86307917  0.57580026
   0.07597102  0.87848977  0.41621211
   0.91512091  0.13617403  0.57497418
   0.88164487  0.41398580  0.07541588
   0.13764281  0.57357974  0.91699737
   0.13045215  0.42019553  0.92621704
   0.86304890  0.57096266  0.08960740
   0.13334620  0.57999195  0.08474503
   0.86666243  0.42403935  0.91784250
   0.86922676  0.57867358  0.92089562
   0.13315324  0.42386722  0.08484816
   0.42373685  0.92110967  0.12745178
   0.57324188  0.08675309  0.86572092
   0.41606411  0.07681252  0.88002032
   0.57542047  0.91690847  0.12891779
   0.57596714  0.91727539  0.87664988
   0.42232736  0.08129459  0.13286311
   0.57885256  0.08407960  0.13537733
   0.42337400  0.91833871  0.87610991
   0.81826221  0.90404985  0.37356195
   0.17707016  0.09368323  0.63477115
   0.17575409  0.09107211  0.37019943
   0.82230980  0.90880992  0.63354366
   0.18054642  0.90452986  0.63036255
   0.83793396  0.08301145  0.36016055
   0.81718411  0.09967314  0.62406326
   0.17768134  0.91030462  0.37122120
   0.37655317  0.81689922  0.90732764
   0.63346921  0.17726310  0.09458506
   0.36823867  0.17535846  0.09293818
   0.62944073  0.82096050  0.91313403
   0.62790142  0.18048982  0.90501492
   0.36628481  0.82901788  0.08660240
   0.62616514  0.81891323  0.09324227
   0.37057850  0.17869768  0.91025754
   0.90432550  0.37284765  0.82109545
   0.09291048  0.63551369  0.17746901
   0.09263481  0.36954699  0.17834693
   0.90753283  0.63234893  0.82616830
   0.90292292  0.62757146  0.18195906
   0.08415217  0.36075870  0.83828244
   0.10088117  0.62408290  0.81974367
   0.91004676  0.37007269  0.17852463
   0.90472595  0.82403324  0.63405137
   0.09193398  0.17453480  0.37012751
   0.09311690  0.17698949  0.63431368
   0.90337522  0.82183838  0.37108687
   0.90989523  0.17619519  0.37144068
   0.09985290  0.81824766  0.62824974
   0.08540534  0.83725552  0.35972213
   0.90392040  0.17981432  0.62838460
   0.83864215  0.35885979  0.08480215
   0.18172290  0.62664082  0.90602928
   0.17671550  0.37010917  0.91144960
   0.81741471  0.62294019  0.10038457
   0.17612368  0.63457719  0.09358286
   0.82122241  0.37210791  0.90523599
   0.82444661  0.63134477  0.91016605
   0.17577099  0.36902626  0.09436188
   0.37016366  0.91169307  0.17114381
   0.62499226  0.09833522  0.82008162
   0.36120457  0.08647071  0.83672441
   0.62749799  0.90547045  0.17381774
   0.62887031  0.90747740  0.83243745
   0.36820178  0.09125633  0.17612835
   0.63344050  0.09354274  0.17812269
   0.37088585  0.90711511  0.83076412
   0.00056152  0.99944116  0.50691849
   0.50382652  0.00101531  0.00227940
   0.00119504  0.50592158  0.00256657
   0.49866753  0.76900181  0.00368036
 
 position of ions in cartesian coordinates  (Angst):
  18.52320000 18.44523000  6.89645000
   6.83446000 18.73749000 18.46680000
  18.48354000  6.89143000 18.52423000
  16.31583000  0.00360000  9.51681000
   2.60229000  0.01873000  9.54359000
   9.51416000  2.62378000  0.05673000
   0.00135000  9.51527000 16.37321000
   0.03913000  9.51752000  2.64928000
  18.90317000 16.33491000  9.54101000
   0.02142000  2.60019000  9.52811000
  16.35732000  9.48910000  0.03717000
   2.62398000  9.50684000  0.07318000
   9.50379000  0.03358000  2.57420000
   9.47687000  0.02254000 16.43639000
   9.51117000 16.17843000  0.03401000
  16.76208000 13.76224000  5.16820000
   1.95004000  5.03571000 13.96574000
   1.97274000  5.01736000  5.06287000
  16.85452000 13.89196000 13.90175000
   2.13614000 13.76856000 13.80807000
  17.04974000  4.97088000  5.00358000
  16.79530000  5.14998000 13.76680000
   1.98172000 14.00133000  5.00967000
   5.16142000 16.84289000 13.85940000
  13.95151000  1.96545000  5.03414000
   5.01143000  1.95393000  5.03685000
  13.79674000 16.93570000 13.96156000
  13.73428000  2.11233000 13.76681000
   5.00890000 17.08091000  4.93946000
  13.75164000 16.85795000  5.07284000
   5.01495000  2.00454000 13.95419000
  13.75229000  5.14858000 16.83016000
   5.01858000 13.96211000  1.95116000
   5.01886000  5.02706000  2.00774000
  13.83997000 13.85394000 16.98587000
  13.76023000 13.75619000  2.07194000
   4.97468000  5.01773000 17.04556000
   5.17525000 13.74119000 16.86794000
  13.95985000  5.01685000  1.98919000
  15.87994000 14.20873000  4.71089000
   2.84028000  4.59408000 14.41212000
   2.85664000  4.56895000  4.61072000
  15.96481000 14.32679000 14.35549000
   3.02852000 14.20689000 14.25357000
  16.14688000  4.54162000  4.57077000
  15.89933000  4.71506000 14.20797000
   2.86293000 14.44944000  4.55186000
   4.72883000 15.93833000 14.28577000
  14.40449000  2.84982000  4.58748000
   4.56644000  2.84535000  4.59618000
  14.24546000 16.03968000 14.38940000
  14.17559000  3.00597000 14.20677000
   4.56706000 16.18066000  4.51279000
  14.18721000 15.95002000  4.65660000
   4.56538000  2.88814000 14.40582000
  14.18759000  4.71403000 15.93113000
   4.57146000 14.42597000  2.82989000
   4.57038000  4.57377000  2.89108000
  14.27021000 14.30584000 16.09277000
  14.19217000 14.20343000  2.96687000
   4.54292000  4.58440000 16.14411000
   4.73595000 14.19305000 15.97915000
  14.40911000  4.56711000  2.87395000
  15.93572000 15.98400000  6.43828000
   2.84643000  2.87473000 12.62178000
   2.83252000  2.82320000  6.37386000
  15.99379000 16.07252000 12.60192000
   2.97288000 15.96833000 12.51094000
  16.18346000  2.77943000  6.31285000
  15.92958000  2.96832000 12.44934000
   2.81091000 16.20831000  6.29097000
   6.46217000 15.96778000 16.07932000
  12.60611000  2.86255000  2.88114000
   6.33799000  2.83264000  2.85728000
  12.50251000 16.03679000 16.17374000
  12.43176000  2.96424000 15.97585000
   6.33921000 16.15767000  2.75479000
  12.46117000 15.97556000  2.86077000
   6.29522000  2.83677000 16.18064000
  15.95634000  6.45278000 15.97962000
   2.85115000 12.63961000  2.85751000
   2.84355000  6.35436000  2.88530000
  16.03223000 12.56297000 16.09836000
  15.93471000 12.43349000  2.98156000
   2.77577000  6.31574000 16.19996000
   2.98402000 12.43703000 15.99163000
  16.19561000  6.28809000  2.81393000
  15.31563000 15.36979000  5.25799000
   3.42665000  3.46352000 13.82724000
   3.42557000  3.41862000  5.17492000
  15.38472000 15.47348000 13.79512000
   3.59248000 15.36221000 13.69479000
  15.56585000  3.40203000  5.14296000
  15.31979000  3.57601000 13.63232000
   3.42626000 15.60973000  5.10061000
   5.29846000 15.35352000 15.42952000
  13.82201000  3.43554000  3.45592000
   5.14002000  3.42435000  3.45532000
  13.68810000 15.45390000 15.53869000
  13.60906000  3.57417000 15.35603000
   5.13919000 15.58578000  3.37494000
  13.62605000 15.36584000  3.50878000
   5.12131000  3.44898000 15.56268000
  15.33225000  5.28369000 15.35662000
   3.43532000 13.85627000  3.41945000
   3.42969000  5.14723000  3.46967000
  15.41058000 13.74523000 15.50307000
  15.31966000 13.62590000  3.56614000
   3.39773000  5.15183000 15.57047000
   3.59745000 13.62283000 15.39302000
  15.57063000  5.11844000  3.43120000
  16.33666000 17.32645000  8.04153000
   2.51915000  1.57754000 10.97969000
   2.50171000  1.53706000  8.02944000
  16.38313000 17.37784000 10.97450000
   2.57182000 17.30739000 10.91434000
  16.64718000  1.38839000  7.85356000
  16.29978000  1.66320000 10.82059000
   2.49401000 17.44553000  7.98930000
   8.05078000 16.32669000 17.43915000
  10.94525000  2.54545000  1.60693000
   7.98662000  2.49697000  1.56305000
  10.88587000 16.35156000 17.49830000
  10.85344000  2.58394000 17.33983000
   7.97912000 16.46230000  1.44491000
  10.87186000 16.33979000  1.51834000
   7.94344000  2.51506000 17.47839000
  17.32367000  8.03104000 16.39043000
   1.57381000 10.97635000  2.55921000
   1.57062000  8.02077000  2.56167000
  17.36905000 10.95703000 16.45475000
  17.29917000 10.85020000  2.62573000
   1.38828000  7.85347000 16.68032000
   1.66377000 10.81807000 16.35297000
  17.48502000  7.94507000  2.50047000
  17.32408000 16.40962000 10.97951000
   1.54683000  2.48879000  8.02832000
   1.56203000  2.52778000 10.97466000
  17.31378000 16.38406000  8.01641000
  17.46663000  2.45631000  7.97110000
   1.64870000 16.32123000 10.88751000
   1.43494000 16.61159000  7.86994000
  17.29138000  2.57814000 10.87189000
  16.67299000  7.82741000  1.42600000
   2.58619000 10.85000000 17.33903000
   2.44854000  7.95013000 17.51336000
  16.32252000 10.79535000  1.69434000
   2.52492000 10.96603000  1.60240000
  16.36963000  8.02275000 17.35501000
  16.41952000 10.94633000 17.41274000
   2.51978000  8.01429000  1.60435000
   8.01809000 17.41557000  2.40992000
  10.81943000  1.64559000 16.36947000
   7.84695000  1.45774000 16.63985000
  10.88617000 17.33615000  2.43764000
  10.87862000 17.34776000 16.57612000
   7.98330000  1.53781000  2.51224000
  10.94297000  1.59048000  2.55978000
   7.99329000 17.36786000 16.56591000
  15.47204000 17.09457000  7.06349000
   3.33389000  1.77517000 12.00256000
   3.31531000  1.72415000  6.99991000
  15.54240000 17.18619000 11.97935000
   3.40746000 17.10525000 11.91920000
  15.83650000  1.57169000  6.81009000
  15.43799000  1.88835000 11.80009000
   3.35954000 17.21281000  7.01923000
   7.10625000 15.45021000 17.15619000
  11.97757000  3.35198000  1.78846000
   6.96240000  3.31596000  1.75732000
  11.88795000 15.52703000 17.26598000
  11.85293000  3.41805000 17.11246000
   6.93184000 15.67420000  1.63752000
  11.84561000 15.48320000  1.76307000
   6.98712000  3.38420000 17.21159000
  17.08362000  7.05430000 15.52567000
   1.75864000 12.01632000  3.35567000
   1.75087000  6.98788000  3.37227000
  17.14662000 11.96054000 15.62159000
  17.07482000 11.86619000  3.44057000
   1.57460000  6.82585000 15.85065000
   1.89388000 11.80422000 15.50011000
  17.20715000  6.99782000  3.37563000
  17.09997000 15.58338000 11.98895000
   1.73117000  3.30212000  6.99855000
   1.74724000  3.35018000 11.99391000
  17.08070000 15.54024000  7.01669000
  17.19782000  3.33352000  7.02338000
   1.88087000 15.47396000 11.87925000
   1.61429000 15.83165000  6.80180000
  17.07873000  3.40355000 11.88180000
  15.85911000  6.78524000  1.60348000
   3.42046000 11.85312000 17.13164000
   3.32320000  7.00309000 17.23413000
  15.45987000 11.77812000  1.89812000
   3.33410000 11.99809000  1.76951000
  15.51022000  7.04084000 17.11664000
  15.57354000 11.94208000 17.20986000
   3.32488000  6.97751000  1.78424000
   7.00395000 17.23781000  3.23607000
  11.79917000  1.86428000 15.50650000
   6.81075000  1.64007000 15.82119000
  11.86971000 17.12018000  3.28663000
  11.87992000 17.16224000 15.74013000
   6.95891000  1.72642000  3.33032000
  11.97423000  1.76966000  3.36803000
   7.00178000 17.15538000 15.70849000
   0.00802000 18.89890000  9.58506000
   9.52671000  0.01921000  0.04310000
   0.02736000  9.56512000  0.04853000
   9.43645000 14.53900000  0.06959000
 


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


 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   191980. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41204. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      48522. kBytes
 
     INWAV:  cpu time    5.2468: real time    5.2488
 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    0.0126: real time    0.0126


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


    POTLOK:  cpu time    0.7085: real time    0.7090
    SETDIJ:  cpu time    0.0406: real time    0.0406
    TRIAL :  cpu time    9.7764: real time    9.7849
    CORREC:  cpu time    3.4766: real time    3.4786
    CHARGE:  cpu time    0.9404: real time    0.9411
    --------------------------------------------
      LOOP:  cpu time   14.9583: real time   14.9710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1577441E+04  (-0.2424694E-08)
 number of electron     875.0000021 magnetization       3.0000001
 augmentation part       44.9482167 magnetization       1.7810544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       542.42955564
  Ewald energy   TEWEN  =     52865.95999200
  -Hartree energ DENC   =    -89698.18007907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2711.41530376
  PAW double counting   =     85086.24636393   -85018.11943408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10595.38382522
  atomic energy  EATOM  =     42528.19115938
  ---------------------------------------------------
  free energy    TOTEN  =     -1577.44096366 eV

  energy without entropy =    -1577.44096366  energy(sigma->0) =    -1577.44096366


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




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


    POTLOK:  cpu time    0.7052: real time    0.7060
    SETDIJ:  cpu time    0.0409: real time    0.0410
    TRIAL :  cpu time    9.7455: real time    9.7502
    CORREC:  cpu time    3.4894: real time    3.4919
    CHARGE:  cpu time    0.9411: real time    0.9422
    --------------------------------------------
      LOOP:  cpu time   14.9232: real time   14.9321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2160959E-08  (-0.5363970E-09)
 number of electron     875.0000021 magnetization       3.0000001
 augmentation part       44.9482150 magnetization       1.7810542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       542.42955564
  Ewald energy   TEWEN  =     52865.95999200
  -Hartree energ DENC   =    -89698.17952773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2711.41526833
  PAW double counting   =     85086.24549527   -85018.11831601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10595.38459054
  atomic energy  EATOM  =     42528.19115938
  ---------------------------------------------------
  free energy    TOTEN  =     -1577.44096366 eV

  energy without entropy =    -1577.44096366  energy(sigma->0) =    -1577.44096366


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


  average scaling for gradient   0.9637


 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 -53.9500       2 -54.0846       3 -53.9055       4 -44.2826       5 -44.1279
       6 -44.1574       7 -44.2575       8 -44.0939       9 -44.4526      10 -44.1071
      11 -44.2501      12 -44.0686      13 -44.1053      14 -44.3102      15 -78.3282
      16 -40.0348      17 -40.1502      18 -40.1135      19 -39.7924      20 -39.9287
      21 -40.1776      22 -40.0334      23 -40.0853      24 -40.0602      25 -40.1366
      26 -40.1195      27 -39.8564      28 -39.9604      29 -40.1671      30 -40.0799
      31 -40.1603      32 -40.0279      33 -40.0258      34 -40.1160      35 -39.7727
      36 -39.9166      37 -40.2007      38 -39.9680      39 -40.1275      40 -56.9868
      41 -57.1164      42 -57.0629      43 -56.7499      44 -56.9191      45 -57.1201
      46 -56.9754      47 -57.0465      48 -57.0031      49 -57.0915      50 -57.0680
      51 -56.8052      52 -56.9402      53 -57.1180      54 -57.0291      55 -57.1179
      56 -56.9737      57 -57.0284      58 -57.0638      59 -56.7488      60 -56.9400
      61 -57.1437      62 -56.9514      63 -57.0914      64 -58.6411      65 -58.2581
      66 -58.3975      67 -58.1191      68 -58.2186      69 -58.5756      70 -58.2148
      71 -58.5769      72 -58.6773      73 -58.2582      74 -58.4304      75 -58.2965
      76 -58.2293      77 -58.5626      78 -58.3401      79 -58.6571      80 -58.6009
      81 -58.1890      82 -58.3814      83 -58.0775      84 -58.1907      85 -58.5791
      86 -58.1743      87 -58.5700      88 -57.4515      89 -57.4740      90 -57.4676
      91 -57.1736      92 -57.3430      93 -57.5142      94 -57.3341      95 -57.5043
      96 -57.4309      97 -57.4524      98 -57.4730      99 -57.1986     100 -57.3376
     101 -57.4954     102 -57.3769     103 -57.5480     104 -57.4156     105 -57.3986
     106 -57.4624     107 -57.1385     108 -57.3355     109 -57.5359     110 -57.3096
     111 -57.5145     112 -73.6317     113 -73.2110     114 -73.3409     115 -73.1127
     116 -73.1845     117 -73.5205     118 -73.2124     119 -73.5204     120 -74.0130
     121 -73.2200     122 -73.3822     123 -73.7485     124 -73.2165     125 -73.8412
     126 -73.7425     127 -73.6305     128 -73.6024     129 -73.1468     130 -73.3208
     131 -73.0894     132 -73.1698     133 -73.5172     134 -73.1726     135 -73.5219
     136 -73.1323     137 -73.3395     138 -73.2092     139 -73.6416     140 -73.5325
     141 -73.2161     142 -73.5311     143 -73.1970     144 -73.5096     145 -73.1535
     146 -73.5288     147 -73.1823     148 -73.1431     149 -73.6031     150 -73.0878
     151 -73.3204     152 -73.5430     153 -73.2341     154 -73.6218     155 -73.3550
     156 -73.3597     157 -73.3823     158 -73.2181     159 -73.7086     160 -72.4798
     161 -72.0863     162 -72.2115     163 -71.9615     164 -72.0527     165 -72.4212
     166 -72.0576     167 -72.3903     168 -72.4840     169 -72.0897     170 -72.2568
     171 -72.1283     172 -72.0707     173 -72.3701     174 -72.1480     175 -72.4869
     176 -72.4473     177 -72.0236     178 -72.1978     179 -71.9330     180 -72.0332
     181 -72.4235     182 -72.0205     183 -72.3920     184 -71.9554     185 -72.2154
     186 -72.0870     187 -72.4772     188 -72.4006     189 -72.0463     190 -72.4107
     191 -72.0558     192 -72.4143     193 -72.0097     194 -72.4001     195 -72.0265
     196 -72.0138     197 -72.4468     198 -71.9252     199 -72.1970     200 -72.4174
     201 -72.0741     202 -72.5113     203 -72.2262     204 -72.2042     205 -72.2473
     206 -72.0889     207 -72.5706     208 -99.5034     209 -99.4768     210 -99.4386
     211 -77.5010
 
 
 
 E-fermi :  -2.7016     XC(G=0):  -3.8185     alpha+bet : -2.8802


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8823      1.00000
      2     -52.8727      1.00000
      3     -52.4216      1.00000
      4     -28.2742      1.00000
      5     -28.2660      1.00000
      6     -28.2545      1.00000
      7     -28.1476      1.00000
      8     -28.1343      1.00000
      9     -28.1122      1.00000
     10     -28.1044      1.00000
     11     -28.0905      1.00000
     12     -28.0677      1.00000
     13     -26.7572      1.00000
     14     -26.6789      1.00000
     15     -26.6281      1.00000
     16     -26.6206      1.00000
     17     -26.6184      1.00000
     18     -26.5829      1.00000
     19     -26.5803      1.00000
     20     -26.5675      1.00000
     21     -26.5419      1.00000
     22     -26.4445      1.00000
     23     -26.4405      1.00000
     24     -26.4179      1.00000
     25     -26.4038      1.00000
     26     -26.3872      1.00000
     27     -26.2771      1.00000
     28     -26.2721      1.00000
     29     -26.2548      1.00000
     30     -26.2390      1.00000
     31     -26.2150      1.00000
     32     -26.2080      1.00000
     33     -26.2046      1.00000
     34     -26.1945      1.00000
     35     -26.1285      1.00000
     36     -26.1281      1.00000
     37     -21.8002      1.00000
     38     -21.6780      1.00000
     39     -21.6571      1.00000
     40     -21.6484      1.00000
     41     -21.6417      1.00000
     42     -21.5777      1.00000
     43     -21.5748      1.00000
     44     -21.5605      1.00000
     45     -21.5440      1.00000
     46     -21.5105      1.00000
     47     -21.4568      1.00000
     48     -21.4230      1.00000
     49     -21.3783      1.00000
     50     -21.3644      1.00000
     51     -21.2915      1.00000
     52     -21.2883      1.00000
     53     -21.2575      1.00000
     54     -21.2482      1.00000
     55     -21.2429      1.00000
     56     -21.2220      1.00000
     57     -21.2207      1.00000
     58     -21.1962      1.00000
     59     -21.1311      1.00000
     60     -21.1258      1.00000
     61     -20.4204      1.00000
     62     -20.3808      1.00000
     63     -20.3374      1.00000
     64     -20.3035      1.00000
     65     -20.2771      1.00000
     66     -20.2675      1.00000
     67     -20.2578      1.00000
     68     -20.0647      1.00000
     69     -20.0242      1.00000
     70     -19.9960      1.00000
     71     -19.9592      1.00000
     72     -19.9203      1.00000
     73     -19.8207      1.00000
     74     -19.8192      1.00000
     75     -19.8147      1.00000
     76     -19.7993      1.00000
     77     -19.7953      1.00000
     78     -19.7106      1.00000
     79     -19.6994      1.00000
     80     -19.6633      1.00000
     81     -19.5901      1.00000
     82     -19.5794      1.00000
     83     -19.5610      1.00000
     84     -19.5321      1.00000
     85     -19.4540      1.00000
     86     -19.3489      1.00000
     87     -19.1973      1.00000
     88     -19.1663      1.00000
     89     -19.0034      1.00000
     90     -18.9705      1.00000
     91     -18.9421      1.00000
     92     -18.9021      1.00000
     93     -18.8702      1.00000
     94     -18.8479      1.00000
     95     -18.8243      1.00000
     96     -18.6744      1.00000
     97     -17.1660      1.00000
     98     -17.1308      1.00000
     99     -17.1060      1.00000
    100     -17.0988      1.00000
    101     -17.0861      1.00000
    102     -17.0534      1.00000
    103     -17.0422      1.00000
    104     -17.0214      1.00000
    105     -17.0079      1.00000
    106     -17.0029      1.00000
    107     -16.9991      1.00000
    108     -16.9398      1.00000
    109     -16.9273      1.00000
    110     -16.8981      1.00000
    111     -16.7973      1.00000
    112     -16.7466      1.00000
    113     -14.7753      1.00000
    114     -14.7714      1.00000
    115     -14.7405      1.00000
    116     -14.7319      1.00000
    117     -14.7164      1.00000
    118     -14.7003      1.00000
    119     -14.6575      1.00000
    120     -14.6525      1.00000
    121     -14.6444      1.00000
    122     -14.6357      1.00000
    123     -14.6253      1.00000
    124     -14.6165      1.00000
    125     -14.6132      1.00000
    126     -14.6031      1.00000
    127     -14.4294      1.00000
    128     -14.4238      1.00000
    129     -14.4202      1.00000
    130     -14.3942      1.00000
    131     -14.3642      1.00000
    132     -14.3052      1.00000
    133     -14.2718      1.00000
    134     -14.2451      1.00000
    135     -14.2289      1.00000
    136     -14.1952      1.00000
    137     -14.1405      1.00000
    138     -14.1121      1.00000
    139     -14.0912      1.00000
    140     -14.0335      1.00000
    141     -14.0132      1.00000
    142     -13.9895      1.00000
    143     -13.9556      1.00000
    144     -13.8436      1.00000
    145     -13.8308      1.00000
    146     -13.8154      1.00000
    147     -13.7934      1.00000
    148     -13.7412      1.00000
    149     -13.7304      1.00000
    150     -13.6969      1.00000
    151     -13.6903      1.00000
    152     -13.6635      1.00000
    153     -13.6433      1.00000
    154     -13.6140      1.00000
    155     -13.6037      1.00000
    156     -13.5982      1.00000
    157     -13.5942      1.00000
    158     -13.5720      1.00000
    159     -13.4796      1.00000
    160     -13.4404      1.00000
    161     -12.6719      1.00000
    162     -12.6468      1.00000
    163     -12.6077      1.00000
    164     -12.5900      1.00000
    165     -12.5771      1.00000
    166     -12.5596      1.00000
    167     -12.5039      1.00000
    168     -12.4978      1.00000
    169     -12.4780      1.00000
    170     -12.4655      1.00000
    171     -12.4548      1.00000
    172     -12.4507      1.00000
    173     -12.4220      1.00000
    174     -12.4020      1.00000
    175     -12.3147      1.00000
    176     -12.2452      1.00000
    177     -11.7742      1.00000
    178     -11.6572      1.00000
    179     -11.6263      1.00000
    180     -11.5641      1.00000
    181     -11.4894      1.00000
    182     -11.4709      1.00000
    183     -11.4441      1.00000
    184     -11.3193      1.00000
    185     -10.7432      1.00000
    186     -10.6936      1.00000
    187     -10.6292      1.00000
    188     -10.6157      1.00000
    189     -10.5926      1.00000
    190     -10.5722      1.00000
    191     -10.5669      1.00000
    192     -10.5109      1.00000
    193     -10.4913      1.00000
    194     -10.4764      1.00000
    195     -10.4594      1.00000
    196     -10.4458      1.00000
    197     -10.4307      1.00000
    198     -10.4100      1.00000
    199     -10.3338      1.00000
    200     -10.2901      1.00000
    201     -10.2664      1.00000
    202     -10.2258      1.00000
    203     -10.2197      1.00000
    204     -10.1905      1.00000
    205     -10.1323      1.00000
    206     -10.0782      1.00000
    207     -10.0671      1.00000
    208     -10.0527      1.00000
    209     -10.0308      1.00000
    210     -10.0058      1.00000
    211      -9.9823      1.00000
    212      -9.9744      1.00000
    213      -9.9505      1.00000
    214      -9.9436      1.00000
    215      -9.9300      1.00000
    216      -9.9161      1.00000
    217      -9.9069      1.00000
    218      -9.8969      1.00000
    219      -9.8789      1.00000
    220      -9.8755      1.00000
    221      -9.8539      1.00000
    222      -9.8425      1.00000
    223      -9.8282      1.00000
    224      -9.8169      1.00000
    225      -9.8032      1.00000
    226      -9.7732      1.00000
    227      -9.7540      1.00000
    228      -9.7374      1.00000
    229      -9.7179      1.00000
    230      -9.7088      1.00000
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    479       0.4726      0.00000
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    500       1.4891      0.00000
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    550       3.2769      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.3969      1.00000
      2     -50.3793      1.00000
      3     -50.1601      1.00000
      4     -28.2742      1.00000
      5     -28.2659      1.00000
      6     -28.2544      1.00000
      7     -28.1476      1.00000
      8     -28.1343      1.00000
      9     -28.1122      1.00000
     10     -28.1044      1.00000
     11     -28.0905      1.00000
     12     -28.0677      1.00000
     13     -26.7553      1.00000
     14     -26.6789      1.00000
     15     -26.6281      1.00000
     16     -26.6206      1.00000
     17     -26.6157      1.00000
     18     -26.5829      1.00000
     19     -26.5803      1.00000
     20     -26.5675      1.00000
     21     -26.5419      1.00000
     22     -26.4432      1.00000
     23     -26.4405      1.00000
     24     -26.4166      1.00000
     25     -26.4038      1.00000
     26     -26.3872      1.00000
     27     -26.2770      1.00000
     28     -26.2721      1.00000
     29     -26.2547      1.00000
     30     -26.2390      1.00000
     31     -26.2150      1.00000
     32     -26.2081      1.00000
     33     -26.2046      1.00000
     34     -26.1945      1.00000
     35     -26.1285      1.00000
     36     -26.1281      1.00000
     37     -21.7932      1.00000
     38     -21.6776      1.00000
     39     -21.6571      1.00000
     40     -21.6484      1.00000
     41     -21.6362      1.00000
     42     -21.5777      1.00000
     43     -21.5748      1.00000
     44     -21.5605      1.00000
     45     -21.5441      1.00000
     46     -21.5033      1.00000
     47     -21.4518      1.00000
     48     -21.4229      1.00000
     49     -21.3783      1.00000
     50     -21.3644      1.00000
     51     -21.2914      1.00000
     52     -21.2883      1.00000
     53     -21.2574      1.00000
     54     -21.2482      1.00000
     55     -21.2429      1.00000
     56     -21.2220      1.00000
     57     -21.2208      1.00000
     58     -21.1962      1.00000
     59     -21.1312      1.00000
     60     -21.1258      1.00000
     61     -20.4203      1.00000
     62     -20.3807      1.00000
     63     -20.3348      1.00000
     64     -20.3032      1.00000
     65     -20.2738      1.00000
     66     -20.2667      1.00000
     67     -20.2577      1.00000
     68     -20.0342      1.00000
     69     -20.0020      1.00000
     70     -19.9652      1.00000
     71     -19.9290      1.00000
     72     -19.8214      1.00000
     73     -19.8185      1.00000
     74     -19.8155      1.00000
     75     -19.7990      1.00000
     76     -19.7953      1.00000
     77     -19.7106      1.00000
     78     -19.6996      1.00000
     79     -19.6643      1.00000
     80     -19.5904      1.00000
     81     -19.5791      1.00000
     82     -19.5608      1.00000
     83     -19.5321      1.00000
     84     -19.4540      1.00000
     85     -19.3523      1.00000
     86     -19.2018      1.00000
     87     -19.1682      1.00000
     88     -19.0443      1.00000
     89     -19.0026      1.00000
     90     -18.9678      1.00000
     91     -18.9417      1.00000
     92     -18.9015      1.00000
     93     -18.8693      1.00000
     94     -18.8477      1.00000
     95     -18.8239      1.00000
     96     -18.6733      1.00000
     97     -17.1660      1.00000
     98     -17.1308      1.00000
     99     -17.1060      1.00000
    100     -17.0978      1.00000
    101     -17.0861      1.00000
    102     -17.0533      1.00000
    103     -17.0422      1.00000
    104     -17.0207      1.00000
    105     -17.0070      1.00000
    106     -17.0028      1.00000
    107     -16.9986      1.00000
    108     -16.9390      1.00000
    109     -16.9273      1.00000
    110     -16.8978      1.00000
    111     -16.7959      1.00000
    112     -16.7460      1.00000
    113     -14.7750      1.00000
    114     -14.7712      1.00000
    115     -14.7399      1.00000
    116     -14.7318      1.00000
    117     -14.7143      1.00000
    118     -14.6980      1.00000
    119     -14.6562      1.00000
    120     -14.6518      1.00000
    121     -14.6429      1.00000
    122     -14.6345      1.00000
    123     -14.6237      1.00000
    124     -14.6159      1.00000
    125     -14.6128      1.00000
    126     -14.6030      1.00000
    127     -14.4269      1.00000
    128     -14.4237      1.00000
    129     -14.4182      1.00000
    130     -14.3939      1.00000
    131     -14.3630      1.00000
    132     -14.3044      1.00000
    133     -14.2713      1.00000
    134     -14.2451      1.00000
    135     -14.2286      1.00000
    136     -14.1940      1.00000
    137     -14.1393      1.00000
    138     -14.1093      1.00000
    139     -14.0904      1.00000
    140     -14.0316      1.00000
    141     -14.0116      1.00000
    142     -13.9886      1.00000
    143     -13.9550      1.00000
    144     -13.8431      1.00000
    145     -13.8294      1.00000
    146     -13.8124      1.00000
    147     -13.7924      1.00000
    148     -13.7398      1.00000
    149     -13.7298      1.00000
    150     -13.6960      1.00000
    151     -13.6889      1.00000
    152     -13.6630      1.00000
    153     -13.6426      1.00000
    154     -13.6136      1.00000
    155     -13.6035      1.00000
    156     -13.5980      1.00000
    157     -13.5937      1.00000
    158     -13.5717      1.00000
    159     -13.4778      1.00000
    160     -13.4400      1.00000
    161     -12.6714      1.00000
    162     -12.6464      1.00000
    163     -12.6072      1.00000
    164     -12.5888      1.00000
    165     -12.5768      1.00000
    166     -12.5570      1.00000
    167     -12.5033      1.00000
    168     -12.4973      1.00000
    169     -12.4773      1.00000
    170     -12.4648      1.00000
    171     -12.4543      1.00000
    172     -12.4501      1.00000
    173     -12.4218      1.00000
    174     -12.4014      1.00000
    175     -12.3135      1.00000
    176     -12.2440      1.00000
    177     -11.7719      1.00000
    178     -11.6567      1.00000
    179     -11.6230      1.00000
    180     -11.5620      1.00000
    181     -11.4886      1.00000
    182     -11.4694      1.00000
    183     -11.4433      1.00000
    184     -11.3162      1.00000
    185     -10.7264      1.00000
    186     -10.6621      1.00000
    187     -10.6286      1.00000
    188     -10.6149      1.00000
    189     -10.5888      1.00000
    190     -10.5712      1.00000
    191     -10.5628      1.00000
    192     -10.5085      1.00000
    193     -10.4884      1.00000
    194     -10.4696      1.00000
    195     -10.4592      1.00000
    196     -10.4424      1.00000
    197     -10.4296      1.00000
    198     -10.4098      1.00000
    199     -10.3234      1.00000
    200     -10.2858      1.00000
    201     -10.2622      1.00000
    202     -10.2243      1.00000
    203     -10.2181      1.00000
    204     -10.1883      1.00000
    205     -10.1223      1.00000
    206     -10.0763      1.00000
    207     -10.0604      1.00000
    208     -10.0470      1.00000
    209     -10.0259      1.00000
    210     -10.0018      1.00000
    211      -9.9752      1.00000
    212      -9.9668      1.00000
    213      -9.9495      1.00000
    214      -9.9317      1.00000
    215      -9.9290      1.00000
    216      -9.9135      1.00000
    217      -9.9049      1.00000
    218      -9.8965      1.00000
    219      -9.8776      1.00000
    220      -9.8752      1.00000
    221      -9.8478      1.00000
    222      -9.8406      1.00000
    223      -9.8269      1.00000
    224      -9.8141      1.00000
    225      -9.8004      1.00000
    226      -9.7721      1.00000
    227      -9.7527      1.00000
    228      -9.7373      1.00000
    229      -9.7148      1.00000
    230      -9.7084      1.00000
    231      -9.6513      1.00000
    232      -9.6094      1.00000
    233      -9.4652      1.00000
    234      -9.3958      1.00000
    235      -9.3614      1.00000
    236      -9.3188      1.00000
    237      -9.3084      1.00000
    238      -9.3050      1.00000
    239      -9.2774      1.00000
    240      -9.2627      1.00000
    241      -9.2446      1.00000
    242      -9.2330      1.00000
    243      -9.1948      1.00000
    244      -9.0694      1.00000
    245      -8.7112      1.00000
    246      -8.7086      1.00000
    247      -8.6226      1.00000
    248      -8.6077      1.00000
    249      -8.5769      1.00000
    250      -8.5756      1.00000
    251      -8.4552      1.00000
    252      -8.4286      1.00000
    253      -8.4246      1.00000
    254      -8.3047      1.00000
    255      -8.2616      1.00000
    256      -8.2357      1.00000
    257      -8.1258      1.00000
    258      -8.1017      1.00000
    259      -8.0736      1.00000
    260      -8.0676      1.00000
    261      -8.0388      1.00000
    262      -7.9967      1.00000
    263      -7.9832      1.00000
    264      -7.9640      1.00000
    265      -7.9607      1.00000
    266      -7.9373      1.00000
    267      -7.9146      1.00000
    268      -7.8987      1.00000
    269      -7.8797      1.00000
    270      -7.8427      1.00000
    271      -7.8186      1.00000
    272      -7.8031      1.00000
    273      -7.7821      1.00000
    274      -7.7615      1.00000
    275      -7.7251      1.00000
    276      -7.6616      1.00000
    277      -7.6421      1.00000
    278      -7.6325      1.00000
    279      -7.6144      1.00000
    280      -7.6004      1.00000
    281      -7.5605      1.00000
    282      -7.5091      1.00000
    283      -7.3959      1.00000
    284      -7.3579      1.00000
    285      -7.3295      1.00000
    286      -7.3166      1.00000
    287      -7.2867      1.00000
    288      -7.2785      1.00000
    289      -7.2236      1.00000
    290      -7.2012      1.00000
    291      -7.1377      1.00000
    292      -7.1320      1.00000
    293      -7.1012      1.00000
    294      -7.0838      1.00000
    295      -7.0679      1.00000
    296      -7.0157      1.00000
    297      -7.0043      1.00000
    298      -6.9619      1.00000
    299      -6.9535      1.00000
    300      -6.9376      1.00000
    301      -6.8994      1.00000
    302      -6.8679      1.00000
    303      -6.8515      1.00000
    304      -6.8352      1.00000
    305      -6.8303      1.00000
    306      -6.8047      1.00000
    307      -6.7959      1.00000
    308      -6.7818      1.00000
    309      -6.7752      1.00000
    310      -6.7493      1.00000
    311      -6.7274      1.00000
    312      -6.6795      1.00000
    313      -6.6513      1.00000
    314      -6.6237      1.00000
    315      -6.6047      1.00000
    316      -6.5952      1.00000
    317      -6.5849      1.00000
    318      -6.5238      1.00000
    319      -6.5171      1.00000
    320      -6.4955      1.00000
    321      -6.4695      1.00000
    322      -6.4587      1.00000
    323      -6.4359      1.00000
    324      -6.4238      1.00000
    325      -6.4089      1.00000
    326      -6.3776      1.00000
    327      -6.3528      1.00000
    328      -6.3428      1.00000
    329      -6.3297      1.00000
    330      -6.3176      1.00000
    331      -6.2998      1.00000
    332      -6.2905      1.00000
    333      -6.2821      1.00000
    334      -6.2725      1.00000
    335      -6.2670      1.00000
    336      -6.2401      1.00000
    337      -6.2294      1.00000
    338      -6.2147      1.00000
    339      -6.1860      1.00000
    340      -6.1808      1.00000
    341      -6.1731      1.00000
    342      -6.1526      1.00000
    343      -6.0707      1.00000
    344      -6.0526      1.00000
    345      -6.0370      1.00000
    346      -6.0101      1.00000
    347      -6.0052      1.00000
    348      -5.9776      1.00000
    349      -5.9701      1.00000
    350      -5.9562      1.00000
    351      -5.9480      1.00000
    352      -5.9307      1.00000
    353      -5.9262      1.00000
    354      -5.9046      1.00000
    355      -5.8978      1.00000
    356      -5.8961      1.00000
    357      -5.8815      1.00000
    358      -5.8778      1.00000
    359      -5.8280      1.00000
    360      -5.8060      1.00000
    361      -5.7956      1.00000
    362      -5.7757      1.00000
    363      -5.7580      1.00000
    364      -5.6815      1.00000
    365      -5.6674      1.00000
    366      -5.6531      1.00000
    367      -5.6108      1.00000
    368      -5.5852      1.00000
    369      -5.5647      1.00000
    370      -5.5535      1.00000
    371      -5.5280      1.00000
    372      -5.4677      1.00000
    373      -5.4498      1.00000
    374      -5.4169      1.00000
    375      -5.4055      1.00000
    376      -5.4044      1.00000
    377      -5.3811      1.00000
    378      -5.3711      1.00000
    379      -5.3476      1.00000
    380      -5.3406      1.00000
    381      -5.3212      1.00000
    382      -5.2838      1.00000
    383      -5.2612      1.00000
    384      -5.2490      1.00000
    385      -5.2349      1.00000
    386      -5.2102      1.00000
    387      -5.2040      1.00000
    388      -5.1719      1.00000
    389      -5.1392      1.00000
    390      -5.1255      1.00000
    391      -5.1131      1.00000
    392      -5.1099      1.00000
    393      -5.0912      1.00000
    394      -5.0813      1.00000
    395      -5.0738      1.00000
    396      -5.0412      1.00000
    397      -5.0309      1.00000
    398      -5.0165      1.00000
    399      -5.0031      1.00000
    400      -4.9883      1.00000
    401      -4.9524      1.00000
    402      -4.9436      1.00000
    403      -4.9288      1.00000
    404      -4.9244      1.00000
    405      -4.8923      1.00000
    406      -4.8845      1.00000
    407      -4.8717      1.00000
    408      -4.8615      1.00000
    409      -4.8538      1.00000
    410      -4.8404      1.00000
    411      -4.8167      1.00000
    412      -4.7858      1.00000
    413      -4.7838      1.00000
    414      -4.7387      1.00000
    415      -4.7299      1.00000
    416      -4.6731      1.00000
    417      -4.6196      1.00000
    418      -4.5839      1.00000
    419      -4.5718      1.00000
    420      -4.4958      1.00000
    421      -4.1836      1.00000
    422      -4.1560      1.00000
    423      -4.1268      1.00000
    424      -4.0715      1.00000
    425      -4.0593      1.00000
    426      -3.9885      1.00000
    427      -3.9749      1.00000
    428      -3.9706      1.00000
    429      -3.9613      1.00000
    430      -3.9521      1.00000
    431      -3.9263      1.00000
    432      -3.8609      1.00000
    433      -3.8509      1.00000
    434      -3.8326      1.00000
    435      -3.7213      1.00000
    436      -3.6851      1.00000
    437      -2.4577      0.00000
    438      -0.9197      0.00000
    439      -0.8658      0.00000
    440      -0.7104      0.00000
    441      -0.6545      0.00000
    442      -0.6359      0.00000
    443      -0.5864      0.00000
    444      -0.4734      0.00000
    445      -0.4409      0.00000
    446      -0.3991      0.00000
    447      -0.3893      0.00000
    448      -0.3741      0.00000
    449      -0.3633      0.00000
    450      -0.3004      0.00000
    451      -0.2696      0.00000
    452      -0.2550      0.00000
    453      -0.2439      0.00000
    454      -0.2311      0.00000
    455      -0.2174      0.00000
    456      -0.1818      0.00000
    457      -0.1536      0.00000
    458      -0.1445      0.00000
    459      -0.1177      0.00000
    460      -0.1127      0.00000
    461      -0.0874      0.00000
    462      -0.0479      0.00000
    463      -0.0269      0.00000
    464      -0.0137      0.00000
    465       0.0202      0.00000
    466       0.0459      0.00000
    467       0.0490      0.00000
    468       0.0837      0.00000
    469       0.1489      0.00000
    470       0.1639      0.00000
    471       0.2067      0.00000
    472       0.2256      0.00000
    473       0.2814      0.00000
    474       0.3170      0.00000
    475       0.3880      0.00000
    476       0.3908      0.00000
    477       0.4307      0.00000
    478       0.4701      0.00000
    479       0.5075      0.00000
    480       0.5637      0.00000
    481       0.5764      0.00000
    482       0.6466      0.00000
    483       0.7054      0.00000
    484       0.7502      0.00000
    485       0.8765      0.00000
    486       0.9774      0.00000
    487       1.0219      0.00000
    488       1.0832      0.00000
    489       1.1560      0.00000
    490       1.1696      0.00000
    491       1.1948      0.00000
    492       1.1957      0.00000
    493       1.3001      0.00000
    494       1.3330      0.00000
    495       1.3609      0.00000
    496       1.3843      0.00000
    497       1.4019      0.00000
    498       1.4376      0.00000
    499       1.4510      0.00000
    500       1.4894      0.00000
    501       1.5115      0.00000
    502       1.5755      0.00000
    503       1.6352      0.00000
    504       1.8380      0.00000
    505       1.8885      0.00000
    506       1.9226      0.00000
    507       1.9354      0.00000
    508       2.0582      0.00000
    509       2.0975      0.00000
    510       2.2447      0.00000
    511       2.3244      0.00000
    512       2.3361      0.00000
    513       2.3560      0.00000
    514       2.3755      0.00000
    515       2.4152      0.00000
    516       2.4294      0.00000
    517       2.4588      0.00000
    518       2.4773      0.00000
    519       2.4866      0.00000
    520       2.5015      0.00000
    521       2.5963      0.00000
    522       2.6049      0.00000
    523       2.6693      0.00000
    524       2.7290      0.00000
    525       2.8079      0.00000
    526       2.8183      0.00000
    527       2.8376      0.00000
    528       2.8643      0.00000
    529       2.9140      0.00000
    530       2.9227      0.00000
    531       2.9490      0.00000
    532       2.9793      0.00000
    533       3.0069      0.00000
    534       3.0297      0.00000
    535       3.0379      0.00000
    536       3.0517      0.00000
    537       3.0594      0.00000
    538       3.0773      0.00000
    539       3.0938      0.00000
    540       3.1003      0.00000
    541       3.1199      0.00000
    542       3.1355      0.00000
    543       3.1413      0.00000
    544       3.1548      0.00000
    545       3.1739      0.00000
    546       3.1934      0.00000
    547       3.2001      0.00000
    548       3.2299      0.00000
    549       3.2481      0.00000
    550       3.2953      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
-30.485   0.001  -0.007   5.059  -0.000   0.003   0.005   0.016
  0.001 -30.489   0.001  -0.000   5.060  -0.000  -0.019  -0.061
 -0.007   0.001 -30.487   0.003  -0.000   5.059   0.004   0.013
  5.059  -0.000   0.003   5.674   0.000  -0.000  -0.000   0.000
 -0.000   5.060  -0.000   0.000   5.674   0.000   0.002   0.000
  0.003  -0.000   5.059  -0.000   0.000   5.674  -0.000   0.000
  0.005  -0.019   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.016  -0.061   0.013   0.000   0.000   0.000   7.111  35.163
 pseudopotential strength for first ion, spin component:           2
-30.485   0.001  -0.007   5.059  -0.000   0.003   0.005   0.016
  0.001 -30.489   0.001  -0.000   5.060  -0.000  -0.019  -0.061
 -0.007   0.001 -30.487   0.003  -0.000   5.059   0.004   0.013
  5.059  -0.000   0.003   5.674   0.000  -0.000  -0.000   0.000
 -0.000   5.060  -0.000   0.000   5.674   0.000   0.002   0.000
  0.003  -0.000   5.059  -0.000   0.000   5.674  -0.000   0.000
  0.005  -0.019   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.016  -0.061   0.013   0.000   0.000   0.000   7.111  35.163
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.001  -0.016   0.006
 -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  -0.013   0.004
 -0.005  -0.000   0.001   0.009  -0.000  -0.001  -0.008   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  -0.006   0.000
 -0.016   0.063  -0.013  -0.008   0.043  -0.006   0.224  -0.001
  0.006  -0.021   0.004   0.000  -0.000   0.000  -0.001   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.988
  2        0.024   5.963   0.000   5.987
  3        0.025   5.964   0.000   5.989
  4        0.141   0.145   0.051   0.338
  5        0.142   0.147   0.052   0.342
  6        0.143   0.148   0.053   0.343
  7        0.141   0.145   0.051   0.338
  8        0.142   0.147   0.052   0.342
  9        0.137   0.137   0.047   0.322
 10        0.143   0.149   0.053   0.345
 11        0.141   0.145   0.051   0.338
 12        0.143   0.148   0.053   0.344
 13        0.143   0.151   0.054   0.348
 14        0.141   0.148   0.053   0.343
 15        0.347   6.367   5.112  11.826
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.869   1.770   0.000   2.640
 41        0.870   1.770   0.000   2.639
 42        0.869   1.770   0.000   2.640
 43        0.870   1.770   0.000   2.640
 44        0.870   1.769   0.000   2.639
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.770   0.000   2.641
 48        0.867   1.766   0.000   2.633
 49        0.870   1.771   0.000   2.641
 50        0.869   1.770   0.000   2.639
 51        0.867   1.765   0.000   2.633
 52        0.870   1.769   0.000   2.639
 53        0.867   1.765   0.000   2.632
 54        0.867   1.766   0.000   2.633
 55        0.870   1.771   0.000   2.641
 56        0.869   1.770   0.000   2.640
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.640
 59        0.870   1.771   0.000   2.640
 60        0.870   1.768   0.000   2.638
 61        0.870   1.772   0.000   2.641
 62        0.869   1.770   0.000   2.639
 63        0.870   1.770   0.000   2.640
 64        0.873   1.760   0.000   2.633
 65        0.874   1.776   0.000   2.649
 66        0.874   1.771   0.000   2.644
 67        0.872   1.766   0.000   2.639
 68        0.872   1.768   0.000   2.640
 69        0.875   1.769   0.000   2.644
 70        0.873   1.772   0.000   2.646
 71        0.873   1.763   0.000   2.637
 72        0.873   1.760   0.000   2.633
 73        0.874   1.775   0.000   2.649
 74        0.874   1.770   0.000   2.644
 75        0.872   1.764   0.000   2.636
 76        0.873   1.771   0.000   2.645
 77        0.873   1.765   0.000   2.638
 78        0.872   1.768   0.000   2.640
 79        0.875   1.769   0.000   2.644
 80        0.875   1.764   0.000   2.638
 81        0.874   1.775   0.000   2.649
 82        0.874   1.771   0.000   2.645
 83        0.874   1.772   0.000   2.645
 84        0.873   1.773   0.000   2.646
 85        0.875   1.770   0.000   2.644
 86        0.873   1.773   0.000   2.646
 87        0.875   1.769   0.000   2.643
 88        0.859   1.782   0.000   2.641
 89        0.863   1.784   0.000   2.647
 90        0.861   1.783   0.000   2.645
 91        0.860   1.780   0.000   2.640
 92        0.860   1.779   0.000   2.639
 93        0.862   1.787   0.000   2.649
 94        0.862   1.784   0.000   2.646
 95        0.860   1.781   0.000   2.641
 96        0.859   1.782   0.000   2.641
 97        0.862   1.784   0.000   2.647
 98        0.861   1.784   0.000   2.645
 99        0.860   1.781   0.000   2.641
100        0.862   1.783   0.000   2.645
101        0.860   1.780   0.000   2.640
102        0.860   1.780   0.000   2.640
103        0.862   1.789   0.000   2.651
104        0.861   1.786   0.000   2.647
105        0.863   1.785   0.000   2.647
106        0.862   1.784   0.000   2.645
107        0.862   1.786   0.000   2.648
108        0.862   1.783   0.000   2.645
109        0.862   1.787   0.000   2.649
110        0.862   1.784   0.000   2.646
111        0.861   1.786   0.000   2.648
112        1.266   2.572   0.000   3.838
113        1.264   2.582   0.000   3.846
114        1.265   2.578   0.000   3.843
115        1.263   2.583   0.000   3.845
116        1.264   2.580   0.000   3.844
117        1.265   2.572   0.000   3.837
118        1.262   2.583   0.000   3.845
119        1.268   2.574   0.000   3.841
120        1.257   2.566   0.000   3.823
121        1.264   2.584   0.000   3.848
122        1.265   2.577   0.000   3.842
123        1.251   2.579   0.000   3.830
124        1.264   2.582   0.000   3.846
125        1.256   2.565   0.000   3.821
126        1.251   2.579   0.000   3.830
127        1.268   2.575   0.000   3.843
128        1.266   2.572   0.000   3.838
129        1.263   2.582   0.000   3.846
130        1.265   2.578   0.000   3.843
131        1.263   2.585   0.000   3.848
132        1.264   2.581   0.000   3.845
133        1.265   2.573   0.000   3.838
134        1.262   2.583   0.000   3.845
135        1.268   2.575   0.000   3.843
136        1.262   2.580   0.000   3.842
137        1.265   2.579   0.000   3.844
138        1.264   2.583   0.000   3.847
139        1.265   2.567   0.000   3.833
140        1.268   2.577   0.000   3.845
141        1.261   2.578   0.000   3.839
142        1.264   2.566   0.000   3.830
143        1.264   2.582   0.000   3.846
144        1.265   2.573   0.000   3.838
145        1.264   2.582   0.000   3.846
146        1.268   2.576   0.000   3.844
147        1.262   2.583   0.000   3.845
148        1.264   2.583   0.000   3.847
149        1.266   2.574   0.000   3.840
150        1.263   2.586   0.000   3.849
151        1.265   2.579   0.000   3.844
152        1.268   2.573   0.000   3.840
153        1.262   2.584   0.000   3.846
154        1.265   2.575   0.000   3.840
155        1.266   2.578   0.000   3.844
156        1.265   2.579   0.000   3.844
157        1.265   2.578   0.000   3.844
158        1.264   2.582   0.000   3.846
159        1.266   2.574   0.000   3.840
160        1.280   2.559   0.000   3.839
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.278   2.564   0.000   3.842
164        1.278   2.566   0.000   3.845
165        1.279   2.560   0.000   3.839
166        1.279   2.565   0.000   3.843
167        1.280   2.563   0.000   3.843
168        1.282   2.555   0.000   3.837
169        1.279   2.567   0.000   3.846
170        1.279   2.565   0.000   3.843
171        1.280   2.562   0.000   3.842
172        1.279   2.567   0.000   3.845
173        1.280   2.558   0.000   3.838
174        1.280   2.561   0.000   3.842
175        1.281   2.564   0.000   3.844
176        1.280   2.560   0.000   3.840
177        1.278   2.566   0.000   3.845
178        1.278   2.565   0.000   3.844
179        1.278   2.565   0.000   3.844
180        1.279   2.567   0.000   3.845
181        1.279   2.561   0.000   3.839
182        1.278   2.564   0.000   3.843
183        1.280   2.564   0.000   3.844
184        1.278   2.563   0.000   3.841
185        1.279   2.565   0.000   3.844
186        1.279   2.567   0.000   3.845
187        1.280   2.557   0.000   3.836
188        1.280   2.565   0.000   3.845
189        1.278   2.562   0.000   3.840
190        1.278   2.557   0.000   3.836
191        1.279   2.567   0.000   3.846
192        1.279   2.560   0.000   3.839
193        1.279   2.567   0.000   3.846
194        1.280   2.564   0.000   3.845
195        1.279   2.565   0.000   3.844
196        1.279   2.567   0.000   3.846
197        1.280   2.560   0.000   3.840
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.844
200        1.280   2.565   0.000   3.845
201        1.279   2.564   0.000   3.843
202        1.279   2.560   0.000   3.840
203        1.280   2.566   0.000   3.846
204        1.280   2.565   0.000   3.845
205        1.279   2.565   0.000   3.844
206        1.279   2.566   0.000   3.845
207        1.280   2.559   0.000   3.839
208        1.590   3.625   0.000   5.216
209        1.591   3.619   0.000   5.210
210        1.591   3.626   0.000   5.217
211        1.606   3.267   0.000   4.872
------------------------------------------------
tot      208.201 415.661   5.684 629.546
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000   0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000  -0.000  -0.000  -0.000
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000   0.000  -0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000   0.000
 15        0.009   0.008   2.171   2.187
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.002
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.002   0.000   0.002
 44        0.000   0.001   0.000   0.001
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.002
 52        0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.001   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.003   0.000   0.002
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78       -0.000   0.003   0.000   0.002
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.001   0.000  -0.001
 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       -0.001  -0.009   0.000  -0.010
121       -0.000   0.000   0.000   0.000
122       -0.000   0.000   0.000   0.000
123       -0.004  -0.019   0.000  -0.023
124       -0.000   0.000   0.000   0.000
125        0.000  -0.006   0.000  -0.006
126       -0.004  -0.018   0.000  -0.022
127       -0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.000   0.003   0.000   0.003
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000   0.006   0.000   0.006
156       -0.000   0.006   0.000   0.006
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000   0.003   0.000   0.003
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.001   0.003   0.000   0.002
169       -0.000   0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.001   0.002   0.000   0.001
172       -0.000   0.000   0.000   0.000
173       -0.001   0.002   0.000   0.001
174       -0.001   0.002   0.000   0.001
175       -0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.004   0.000   0.004
201        0.000  -0.000   0.000  -0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.008   0.000   0.008
204        0.000   0.009   0.000   0.009
205        0.000   0.000   0.000   0.000
206        0.000  -0.000   0.000   0.000
207        0.000   0.006   0.000   0.006
208       -0.000  -0.000   0.000  -0.000
209        0.000  -0.002   0.000  -0.002
210        0.000   0.000   0.000   0.000
211        0.006   0.519   0.000   0.526
------------------------------------------------
tot        0.003   0.544   2.171   2.717
 
    FORLOC:  cpu time    0.2485: real time    0.2485
    FORNL :  cpu time   13.0650: real time   13.0693
    STRESS:  cpu time   17.8323: real time   17.8390
    FORCOR:  cpu time    0.8655: real time    0.8659
    OFIELD:  cpu time    0.0018: real time    0.0018

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

         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)  -14.46559

 E6    (eV) :    -9.8696
 E8    (eV) :    -4.5960
 % E8        : 31.77
    FORVDW:  cpu time    1.6658: real time    1.6665

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   542.42956   542.42956   542.42956
  Ewald   20838.67831 17330.83931 14696.13219  -215.40560   346.47553   279.55555
  Hartree 33123.94122 29522.30139 27051.93672  -240.00099   228.95053   199.92424
  E(xc)   -3575.53062 -3575.05630 -3575.73077     0.27513     0.65162     0.41846
  Local  -64887.22066-57774.65868-52675.61139   460.15928  -565.80954  -474.07059
  n-local -1271.61966 -1271.93948 -1269.39968    -0.97428    -2.73315    -2.13268
  augment   233.52831   237.81424   233.12205    -0.49150     0.01776     0.09666
  Kinetic 14995.39011 14992.73939 14996.04296    -4.13022    -7.80088    -2.93657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.32871    -6.21351    -6.32684    -0.09768    -0.00025     0.00860
  -------------------------------------------------------------------------------------
  Total      -6.73214    -1.74408    -7.40521    -0.66585    -0.24839     0.86367
  in kB      -1.59565    -0.41338    -1.75518    -0.15782    -0.05887     0.20471
  external pressure =       -1.25 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
 -----------------------------------------------------------------------------------------------
   -.206E+02 -.184E+02 0.300E+03   0.196E+02 0.172E+02 -.296E+03   0.964E+00 0.121E+01 -.471E+01
   0.392E+03 -.795E+02 -.184E+02   -.387E+03 0.795E+02 0.164E+02   -.502E+01 -.716E-02 0.201E+01
   -.207E+02 0.314E+03 -.165E+02   0.195E+02 -.309E+03 0.155E+02   0.112E+01 -.483E+01 0.969E+00
   0.112E+03 -.371E+01 -.143E+02   -.111E+03 0.359E+01 0.150E+02   -.152E+01 0.156E+00 -.735E+00
   -.110E+03 -.146E+01 -.129E+02   0.109E+03 0.147E+01 0.131E+02   0.148E+01 -.851E-02 -.220E+00
   -.131E+02 -.127E+03 -.267E+01   0.133E+02 0.125E+03 0.273E+01   -.301E+00 0.154E+01 -.664E-01
   -.341E+01 -.135E+02 0.116E+03   0.331E+01 0.142E+02 -.114E+03   0.124E+00 -.758E+00 -.156E+01
   -.203E+01 -.112E+02 -.114E+03   0.207E+01 0.114E+02 0.113E+03   -.579E-01 -.245E+00 0.148E+01
   -.316E+01 0.115E+03 -.143E+02   0.307E+01 -.114E+03 0.150E+02   0.108E+00 -.160E+01 -.822E+00
   -.207E+01 -.112E+03 -.128E+02   0.209E+01 0.111E+03 0.130E+02   -.249E-01 0.147E+01 -.203E+00
   0.111E+03 -.110E+02 -.333E+01   -.110E+03 0.117E+02 0.321E+01   -.161E+01 -.775E+00 0.141E+00
   -.109E+03 -.909E+01 -.285E+01   0.108E+03 0.932E+01 0.290E+01   0.154E+01 -.266E+00 -.541E-01
   -.113E+02 -.246E+02 -.134E+03   0.115E+02 0.246E+02 0.132E+03   -.183E+00 -.438E-01 0.177E+01
   -.156E+02 -.253E+02 0.135E+03   0.161E+02 0.253E+02 -.134E+03   -.670E+00 0.116E-01 -.186E+01
   -.660E+02 0.356E+03 -.152E+02   0.672E+02 -.365E+03 0.154E+02   -.127E+01 0.932E+01 -.162E+00
   -.412E+02 0.510E+02 -.497E+02   0.460E+02 -.535E+02 0.522E+02   -.484E+01 0.246E+01 -.248E+01
   0.424E+02 -.457E+02 0.498E+02   -.473E+02 0.481E+02 -.523E+02   0.488E+01 -.240E+01 0.246E+01
   0.407E+02 -.486E+02 -.490E+02   -.456E+02 0.511E+02 0.515E+02   0.483E+01 -.246E+01 -.248E+01
   -.441E+02 0.457E+02 0.474E+02   0.490E+02 -.481E+02 -.499E+02   -.488E+01 0.238E+01 0.248E+01
   0.445E+02 0.473E+02 0.491E+02   -.494E+02 -.497E+02 -.515E+02   0.490E+01 0.240E+01 0.244E+01
   -.422E+02 -.460E+02 -.466E+02   0.471E+02 0.484E+02 0.490E+02   -.493E+01 -.236E+01 -.238E+01
   -.416E+02 -.467E+02 0.504E+02   0.465E+02 0.491E+02 -.529E+02   -.491E+01 -.236E+01 0.243E+01
   0.426E+02 0.492E+02 -.471E+02   -.474E+02 -.517E+02 0.496E+02   0.483E+01 0.247E+01 -.249E+01
   -.423E+02 -.426E+02 0.530E+02   0.446E+02 0.475E+02 -.554E+02   -.234E+01 -.494E+01 0.234E+01
   0.479E+02 0.398E+02 -.475E+02   -.504E+02 -.447E+02 0.499E+02   0.249E+01 0.484E+01 -.243E+01
   -.464E+02 0.396E+02 -.493E+02   0.489E+02 -.445E+02 0.518E+02   -.244E+01 0.487E+01 -.242E+01
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   0.179E+03 0.396E+03 -.167E+02   -.192E+03 -.428E+03 -.326E+01   0.129E+02 0.318E+02 0.200E+02
   -.161E+03 0.405E+03 -.272E+02   0.172E+03 -.438E+03 0.862E+01   -.112E+02 0.337E+02 0.186E+02
   0.319E+02 -.449E+03 -.167E+02   -.407E+02 0.483E+03 0.328E+02   0.879E+01 -.343E+02 -.162E+02
   -.451E+02 0.419E+02 0.432E+03   0.642E+02 -.529E+02 -.463E+03   -.191E+02 0.110E+02 0.319E+02
   0.772E+02 -.553E+02 -.382E+03   -.969E+02 0.674E+02 0.413E+03   0.197E+02 -.121E+02 -.308E+02
   0.530E+02 0.447E+02 -.406E+03   -.727E+02 -.562E+02 0.437E+03   0.197E+02 0.115E+02 -.310E+02
   -.781E+02 -.664E+02 0.386E+03   0.973E+02 0.782E+02 -.417E+03   -.192E+02 -.118E+02 0.312E+02
   -.741E+02 -.568E+02 -.384E+03   0.939E+02 0.698E+02 0.414E+03   -.198E+02 -.130E+02 -.303E+02
   0.754E+02 0.905E+02 0.377E+03   -.974E+02 -.104E+03 -.406E+03   0.220E+02 0.135E+02 0.282E+02
   0.661E+02 -.406E+02 0.406E+03   -.846E+02 0.513E+02 -.438E+03   0.186E+02 -.107E+02 0.320E+02
   -.213E+02 0.230E+02 -.436E+03   0.367E+02 -.312E+02 0.470E+03   -.154E+02 0.815E+01 -.347E+02
   -.720E+02 0.379E+03 -.604E+02   0.909E+02 -.410E+03 0.723E+02   -.189E+02 0.313E+02 -.118E+02
   0.538E+02 -.401E+03 0.440E+02   -.736E+02 0.432E+03 -.556E+02   0.198E+02 -.309E+02 0.116E+02
   0.733E+02 -.379E+03 -.523E+02   -.932E+02 0.410E+03 0.638E+02   0.199E+02 -.309E+02 -.115E+02
   -.520E+02 0.419E+03 0.421E+02   0.716E+02 -.450E+03 -.541E+02   -.196E+02 0.311E+02 0.120E+02
   -.232E+02 -.433E+03 0.192E+02   0.388E+02 0.468E+03 -.273E+02   -.157E+02 -.346E+02 0.815E+01
   0.665E+02 0.394E+03 -.400E+02   -.850E+02 -.426E+03 0.508E+02   0.185E+02 0.320E+02 -.109E+02
   0.760E+02 0.369E+03 0.862E+02   -.979E+02 -.397E+03 -.101E+03   0.219E+02 0.277E+02 0.145E+02
   -.736E+02 -.375E+03 -.602E+02   0.938E+02 0.405E+03 0.731E+02   -.203E+02 -.301E+02 -.129E+02
   0.362E+03 0.975E+02 0.747E+02   -.390E+03 -.112E+03 -.971E+02   0.276E+02 0.141E+02 0.224E+02
   -.361E+03 -.475E+02 -.628E+02   0.392E+03 0.599E+02 0.831E+02   -.304E+02 -.124E+02 -.203E+02
   -.423E+03 0.288E+02 -.220E+02   0.458E+03 -.374E+02 0.379E+02   -.344E+02 0.864E+01 -.159E+02
   0.383E+03 -.283E+02 0.534E+02   -.415E+03 0.384E+02 -.726E+02   0.320E+02 -.101E+02 0.192E+02
   -.358E+03 -.464E+02 0.643E+02   0.389E+03 0.580E+02 -.844E+02   -.309E+02 -.116E+02 0.202E+02
   0.419E+03 0.469E+02 -.412E+02   -.451E+03 -.583E+02 0.605E+02   0.316E+02 0.114E+02 -.193E+02
   0.362E+03 -.556E+02 -.645E+02   -.393E+03 0.669E+02 0.841E+02   0.313E+02 -.113E+02 -.197E+02
   -.394E+03 0.493E+02 0.494E+02   0.425E+03 -.611E+02 -.693E+02   -.307E+02 0.118E+02 0.199E+02
   0.863E+02 -.689E+02 -.455E+03   -.971E+02 0.883E+02 0.487E+03   0.107E+02 -.194E+02 -.316E+02
   -.565E+02 0.473E+02 0.412E+03   0.670E+02 -.664E+02 -.443E+03   -.106E+02 0.191E+02 0.318E+02
   0.979E+02 0.514E+02 0.398E+03   -.112E+03 -.734E+02 -.426E+03   0.137E+02 0.220E+02 0.284E+02
   -.102E+03 -.893E+02 -.428E+03   0.114E+03 0.109E+03 0.459E+03   -.119E+02 -.198E+02 -.307E+02
   -.114E+03 -.959E+02 0.428E+03   0.126E+03 0.116E+03 -.458E+03   -.118E+02 -.201E+02 0.306E+02
   0.578E+02 0.361E+02 -.417E+03   -.694E+02 -.559E+02 0.448E+03   0.117E+02 0.199E+02 -.310E+02
   -.651E+02 0.500E+02 -.395E+03   0.769E+02 -.699E+02 0.426E+03   -.118E+02 0.199E+02 -.308E+02
   0.103E+03 -.758E+02 0.456E+03   -.116E+03 0.966E+02 -.486E+03   0.126E+02 -.209E+02 0.298E+02
   -.104E+02 -.724E+01 -.126E+03   0.105E+02 0.735E+01 0.127E+03   -.634E-01 -.112E+00 -.804E+00
   -.118E+03 -.196E+03 -.134E+02   0.119E+03 0.197E+03 0.135E+02   -.755E+00 -.328E+00 -.998E-01
   -.113E+02 -.119E+03 -.117E+02   0.114E+02 0.120E+03 0.118E+02   -.833E-01 -.837E+00 -.758E-01
   0.700E+01 0.868E+03 -.203E+02   -.806E+01 -.895E+03 0.209E+02   0.107E+01 0.260E+02 -.539E+00
 -----------------------------------------------------------------------------------------------
   0.138E+02 -.313E+02 0.120E+02   -.629E-12 0.171E-11 -.323E-12   -.138E+02 0.313E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.52320     18.44523      6.89645        -0.001498     -0.001588     -0.002282
      6.83446     18.73749     18.46680        -0.001908      0.024206     -0.014146
     18.48354      6.89143     18.52423        -0.004212     -0.001527     -0.001774
     16.31583      0.00360      9.51681         0.001094     -0.000617     -0.000098
      2.60229      0.01873      9.54359         0.000808     -0.000525     -0.001298
      9.51416      2.62378      0.05673         0.001300      0.001287      0.001634
      0.00135      9.51527     16.37321        -0.001398     -0.000270      0.000042
      0.03913      9.51752      2.64928        -0.000107     -0.000038     -0.000586
     18.90317     16.33491      9.54101         0.001559      0.001228     -0.000620
      0.02142      2.60019      9.52811        -0.001334     -0.001119      0.000276
     16.35732      9.48910      0.03717        -0.000602      0.001335      0.001113
      2.62398      9.50684      0.07318        -0.001077      0.000945     -0.001501
      9.50379      0.03358      2.57420        -0.002060     -0.000466     -0.000820
      9.47687      0.02254     16.43639         0.000359     -0.001384      0.002786
      9.51117     16.17843      0.03401        -0.005566      0.008678      0.005148
     16.76208     13.76224      5.16820         0.000446      0.001609      0.001323
      1.95004      5.03571     13.96574        -0.004977     -0.001879      0.000530
      1.97274      5.01736      5.06287         0.000051      0.002058      0.002676
     16.85452     13.89196     13.90175         0.001523      0.001109      0.001891
      2.13614     13.76856     13.80807         0.001990     -0.000569     -0.003804
     17.04974      4.97088      5.00358         0.003561     -0.001045     -0.000572
     16.79530      5.14998     13.76680         0.000028      0.001628     -0.001734
      1.98172     14.00133      5.00967        -0.003328      0.005180     -0.003043
      5.16142     16.84289     13.85940         0.000452      0.002414      0.002075
     13.95151      1.96545      5.03414         0.000905     -0.002063     -0.001526
      5.01143      1.95393      5.03685         0.001452      0.000595      0.002587
     13.79674     16.93570     13.96156         0.002334      0.001642      0.000742
     13.73428      2.11233     13.76681        -0.001313      0.000563      0.000658
      5.00890     17.08091      4.93946         0.001915     -0.003391      0.000994
     13.75164     16.85795      5.07284        -0.000124     -0.001061     -0.000800
      5.01495      2.00454     13.95419        -0.002089     -0.001446      0.002997
     13.75229      5.14858     16.83016        -0.000845      0.001798     -0.000447
      5.01858     13.96211      1.95116         0.003547     -0.006142      0.000934
      5.01886      5.02706      2.00774         0.000301      0.000725      0.000445
     13.83997     13.85394     16.98587        -0.001129      0.003526      0.001771
     13.76023     13.75619      2.07194         0.001943     -0.001636     -0.001534
      4.97468      5.01773     17.04556        -0.001501      0.000976     -0.000339
      5.17525     13.74119     16.86794        -0.001662      0.001702      0.004630
     13.95985      5.01685      1.98919         0.000861     -0.001020     -0.001754
     15.87994     14.20873      4.71089         0.007523     -0.000862      0.004063
      2.84028      4.59408     14.41212        -0.000786     -0.001728      0.004268
      2.85664      4.56895      4.61072         0.001964      0.003767     -0.005512
     15.96481     14.32679     14.35549         0.003663     -0.000656      0.004530
      3.02852     14.20689     14.25357        -0.002316     -0.006342      0.002301
     16.14688      4.54162      4.57077         0.000763     -0.003690      0.002483
     15.89933      4.71506     14.20797        -0.001686      0.013762     -0.001247
      2.86293     14.44944      4.55186        -0.001767     -0.003097     -0.000570
      4.72883     15.93833     14.28577        -0.004886     -0.001829      0.003469
     14.40449      2.84982      4.58748         0.000002     -0.004509     -0.000062
      4.56644      2.84535      4.59618         0.003509      0.000206      0.003415
     14.24546     16.03968     14.38940        -0.000727      0.001189      0.000911
     14.17559      3.00597     14.20677        -0.009926      0.000894     -0.002224
      4.56706     16.18066      4.51279         0.005305     -0.007074     -0.006472
     14.18721     15.95002      4.65660        -0.000151      0.000039     -0.002277
      4.56538      2.88814     14.40582         0.003015      0.000075      0.000591
     14.18759      4.71403     15.93113        -0.005416      0.007078      0.000392
      4.57146     14.42597      2.82989         0.002934      0.003005      0.000915
      4.57038      4.57377      2.89108         0.006987      0.008001      0.002508
     14.27021     14.30584     16.09277         0.000533      0.006968      0.004003
     14.19217     14.20343      2.96687        -0.004235     -0.002406     -0.000864
      4.54292      4.58440     16.14411        -0.000772      0.003044      0.003008
      4.73595     14.19305     15.97915        -0.000997     -0.002698      0.001237
     14.40911      4.56711      2.87395         0.001692      0.000178     -0.001765
     15.93572     15.98400      6.43828        -0.000166     -0.002897     -0.001725
      2.84643      2.87473     12.62178         0.000273     -0.000067     -0.007654
      2.83252      2.82320      6.37386         0.019019     -0.003050      0.002579
     15.99379     16.07252     12.60192         0.005549     -0.001824      0.002258
      2.97288     15.96833     12.51094         0.004804      0.003697     -0.007245
     16.18346      2.77943      6.31285         0.003619     -0.002075     -0.004775
     15.92958      2.96832     12.44934        -0.000629      0.000387      0.003554
      2.81091     16.20831      6.29097        -0.001506      0.004491     -0.000566
      6.46217     15.96778     16.07932        -0.015832      0.004143     -0.003828
     12.60611      2.86255      2.88114        -0.002705      0.001172      0.001887
      6.33799      2.83264      2.85728        -0.003567     -0.000200      0.005203
     12.50251     16.03679     16.17374         0.003374     -0.007098     -0.005067
     12.43176      2.96424     15.97585         0.002559     -0.001192     -0.002784
      6.33921     16.15767      2.75479         0.000373     -0.007547     -0.000159
     12.46117     15.97556      2.86077         0.004352     -0.000514      0.002834
      6.29522      2.83677     16.18064        -0.001052      0.002012     -0.001494
     15.95634      6.45278     15.97962        -0.004639     -0.005045     -0.002596
      2.85115     12.63961      2.85751         0.002041     -0.002602      0.003743
      2.84355      6.35436      2.88530         0.003472     -0.001348      0.001859
     16.03223     12.56297     16.09836        -0.002656     -0.000862     -0.000556
     15.93471     12.43349      2.98156        -0.004285      0.009424      0.005884
      2.77577      6.31574     16.19996        -0.002855     -0.004175      0.000545
      2.98402     12.43703     15.99163         0.001258     -0.000973     -0.000294
     16.19561      6.28809      2.81393         0.003074      0.000815     -0.000968
     15.31563     15.36979      5.25799        -0.001166     -0.002565     -0.002090
      3.42665      3.46352     13.82724        -0.007874     -0.005808     -0.002435
      3.42557      3.41862      5.17492        -0.007128     -0.000802      0.001492
     15.38472     15.47348     13.79512         0.006545      0.006858     -0.000338
      3.59248     15.36221     13.69479         0.000851     -0.000791      0.000206
     15.56585      3.40203      5.14296        -0.001808      0.000124     -0.004354
     15.31979      3.57601     13.63232         0.000212     -0.000774      0.000495
      3.42626     15.60973      5.10061        -0.005980      0.007187      0.000831
      5.29846     15.35352     15.42952        -0.000259     -0.001971      0.003276
     13.82201      3.43554      3.45592        -0.002603     -0.003912     -0.001255
      5.14002      3.42435      3.45532        -0.002460     -0.005747      0.002392
     13.68810     15.45390     15.53869        -0.004939      0.001377     -0.000358
     13.60906      3.57417     15.35603        -0.003115     -0.004647      0.003616
      5.13919     15.58578      3.37494        -0.004010     -0.000901      0.000675
     13.62605     15.36584      3.50878         0.001080     -0.003517      0.001712
      5.12131      3.44898     15.56268        -0.008398      0.003702     -0.003380
     15.33225      5.28369     15.35662         0.002607     -0.000202      0.003781
      3.43532     13.85627      3.41945        -0.004903     -0.000498     -0.003924
      3.42969      5.14723      3.46967        -0.005820     -0.000698     -0.000395
     15.41058     13.74523     15.50307         0.000414      0.004222      0.002260
     15.31966     13.62590      3.56614         0.000311     -0.000424     -0.009058
      3.39773      5.15183     15.57047        -0.003783     -0.001826     -0.001144
      3.59745     13.62283     15.39302        -0.002806     -0.002781     -0.003834
     15.57063      5.11844      3.43120         0.003569     -0.000889     -0.005067
     16.33666     17.32645      8.04153         0.001682     -0.003349      0.002611
      2.51915      1.57754     10.97969        -0.000853     -0.001181      0.001614
      2.50171      1.53706      8.02944         0.001627      0.001164      0.001475
     16.38313     17.37784     10.97450         0.001994      0.000157      0.001236
      2.57182     17.30739     10.91434         0.003893     -0.001322     -0.001990
     16.64718      1.38839      7.85356        -0.000442     -0.001872     -0.001042
     16.29978      1.66320     10.82059        -0.001420     -0.000335     -0.000523
      2.49401     17.44553      7.98930        -0.000370      0.001620     -0.001710
      8.05078     16.32669     17.43915         0.002802      0.001599      0.006654
     10.94525      2.54545      1.60693         0.000199     -0.000722      0.002028
      7.98662      2.49697      1.56305        -0.003475     -0.004755     -0.001449
     10.88587     16.35156     17.49830        -0.001167     -0.001680      0.004864
     10.85344      2.58394     17.33983         0.001624     -0.001630     -0.000812
      7.97912     16.46230      1.44491         0.011059     -0.010804      0.000595
     10.87186     16.33979      1.51834         0.000545      0.002833     -0.001255
      7.94344      2.51506     17.47839         0.003483      0.002474     -0.003984
     17.32367      8.03104     16.39043        -0.001690      0.000805     -0.000808
      1.57381     10.97635      2.55921        -0.000777      0.002600     -0.001955
      1.57062      8.02077      2.56167         0.002245      0.001662      0.002330
     17.36905     10.95703     16.45475         0.000717      0.001614      0.002600
     17.29917     10.85020      2.62573        -0.003385     -0.002633     -0.000680
      1.38828      7.85347     16.68032        -0.002388     -0.000919      0.001074
      1.66377     10.81807     16.35297         0.001845     -0.000371     -0.001563
     17.48502      7.94507      2.50047         0.000875     -0.000944     -0.000443
     17.32408     16.40962     10.97951         0.002811      0.001002      0.002007
      1.54683      2.48879      8.02832         0.002426      0.000448      0.002483
      1.56203      2.52778     10.97466        -0.001104     -0.001797      0.002674
     17.31378     16.38406      8.01641         0.000579     -0.003561      0.001094
     17.46663      2.45631      7.97110         0.000075     -0.001584     -0.001264
      1.64870     16.32123     10.88751         0.004193     -0.000963     -0.001912
      1.43494     16.61159      7.86994        -0.001124      0.004296     -0.001978
     17.29138      2.57814     10.87189        -0.002196      0.000603     -0.001080
     16.67299      7.82741      1.42600         0.001156     -0.000451     -0.000612
      2.58619     10.85000     17.33903         0.000870     -0.000243     -0.001456
      2.44854      7.95013     17.51336        -0.001165     -0.001079     -0.000222
     16.32252     10.79535      1.69434        -0.003785      0.000164      0.000065
      2.52492     10.96603      1.60240        -0.000981      0.002729     -0.001560
     16.36963      8.02275     17.35501        -0.000808      0.000092     -0.000927
     16.41952     10.94633     17.41274        -0.000241      0.001970      0.001796
      2.51978      8.01429      1.60435         0.000978      0.002008      0.002356
      8.01809     17.41557      2.40992        -0.000457      0.001052     -0.006763
     10.81943      1.64559     16.36947         0.002430     -0.000350     -0.001362
      7.84695      1.45774     16.63985         0.004658      0.004194     -0.004741
     10.88617     17.33615      2.43764         0.001685      0.002296      0.000894
     10.87862     17.34776     16.57612        -0.001050     -0.002655      0.001403
      7.98330      1.53781      2.51224         0.002286      0.002426      0.005103
     10.94297      1.59048      2.55978         0.003481     -0.002357      0.000389
      7.99329     17.36786     16.56591        -0.003537      0.004716      0.006744
     15.47204     17.09457      7.06349         0.000634      0.001024      0.003936
      3.33389      1.77517     12.00256        -0.002130     -0.003450     -0.000186
      3.31531      1.72415      6.99991         0.000278     -0.000885      0.003091
     15.54240     17.18619     11.97935         0.001880      0.001798     -0.001444
      3.40746     17.10525     11.91920         0.003067      0.002147     -0.003155
     15.83650      1.57169      6.81009         0.000808     -0.003529     -0.000387
     15.43799      1.88835     11.80009        -0.000817     -0.001323     -0.002202
      3.35954     17.21281      7.01923         0.000936      0.002237      0.003403
      7.10625     15.45021     17.15619         0.003354      0.004130      0.001900
     11.97757      3.35198      1.78846        -0.003100     -0.000672     -0.000734
      6.96240      3.31596      1.75732        -0.002732     -0.005932     -0.005378
     11.88795     15.52703     17.26598        -0.001663     -0.000796      0.003830
     11.85293      3.41805     17.11246        -0.001856     -0.001086      0.001067
      6.93184     15.67420      1.63752         0.013290     -0.010378      0.005899
     11.84561     15.48320      1.76307        -0.000915      0.004273     -0.001426
      6.98712      3.38420     17.21159         0.004681      0.001462     -0.000287
     17.08362      7.05430     15.52567         0.000712      0.003929     -0.000897
      1.75864     12.01632      3.35567        -0.002239     -0.001513     -0.001652
      1.75087      6.98788      3.37227        -0.000558      0.003962      0.001695
     17.14662     11.96054     15.62159         0.002578     -0.000057      0.002936
     17.07482     11.86619      3.44057         0.002026     -0.004424     -0.000629
      1.57460      6.82585     15.85065        -0.005434     -0.000105      0.001852
      1.89388     11.80422     15.50011        -0.001269     -0.003185     -0.001930
     17.20715      6.99782      3.37563         0.003332      0.000844     -0.001476
     17.09997     15.58338     11.98895         0.004080      0.000715      0.001768
      1.73117      3.30212      6.99855        -0.001221      0.001653      0.004937
      1.74724      3.35018     11.99391        -0.003708     -0.002714      0.000547
     17.08070     15.54024      7.01669         0.001317     -0.001453      0.001264
     17.19782      3.33352      7.02338         0.003225     -0.002829      0.000942
      1.88087     15.47396     11.87925         0.001606      0.000944     -0.003005
      1.61429     15.83165      6.80180        -0.002669      0.002812     -0.001010
     17.07873      3.40355     11.88180         0.000391     -0.000243     -0.004263
     15.85911      6.78524      1.60348         0.001579     -0.000119     -0.002683
      3.42046     11.85312     17.13164        -0.000385     -0.001673      0.000086
      3.32320      7.00309     17.23413        -0.003417      0.000234      0.001170
     15.45987     11.77812      1.89812        -0.000655      0.000476     -0.001713
      3.33410     11.99809      1.76951        -0.001418     -0.000161     -0.001934
     15.51022      7.04084     17.11664         0.000567      0.002513     -0.000045
     15.57354     11.94208     17.20986         0.000588     -0.000226      0.004623
      3.32488      6.97751      1.78424         0.000010      0.003811      0.000032
      7.00395     17.23781      3.23607        -0.000803      0.006490     -0.007960
     11.79917      1.86428     15.50650        -0.001512     -0.001430     -0.000772
      6.81075      1.64007     15.82119         0.004386      0.002515     -0.003474
     11.86971     17.12018      3.28663        -0.002537      0.000722      0.003101
     11.87992     17.16224     15.74013        -0.003386     -0.000871     -0.001171
      6.95891      1.72642      3.33032         0.007082      0.003483      0.005756
     11.97423      1.76966      3.36803         0.001500     -0.004036     -0.002402
      7.00178     17.15538     15.70849        -0.002934      0.006627      0.006749
      0.00802     18.89890      9.58506         0.000553     -0.000364     -0.001905
      9.52671      0.01921      0.04310        -0.003618     -0.010549     -0.001132
      0.02736      9.56512      0.04853        -0.002048     -0.002183     -0.000098
      9.43645     14.53900      0.06959         0.002427     -0.007695     -0.004636
 -----------------------------------------------------------------------------------
    total drift:                               -0.001441      0.004785      0.001672


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1591.90655523 eV

  energy  without entropy=    -1591.90655523  energy(sigma->0) =    -1591.90655523
 


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


    POTLOK:  cpu time    0.7457: real time    0.7458


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


 stress matrix after NEB project (eV)
     -6.73214     -0.66585      0.86367
     -0.66585     -1.74408     -0.24839
      0.86367     -0.24839     -7.40521
  FORCES: max atom, RMS     0.028101    0.005942
  FORCE total and by dimension    0.086319    0.024206
  Stress total and by dimension   10.281176    7.405205
 writing wavefunctions
     LOOP+:  cpu time  121.1376: real time  121.4249
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.025   5.964   0.000   5.988
  2        0.024   5.963   0.000   5.987
  3        0.025   5.964   0.000   5.989
  4        0.141   0.145   0.051   0.338
  5        0.142   0.147   0.052   0.342
  6        0.143   0.148   0.053   0.343
  7        0.141   0.145   0.051   0.338
  8        0.142   0.147   0.052   0.342
  9        0.137   0.137   0.047   0.322
 10        0.143   0.149   0.053   0.345
 11        0.141   0.145   0.051   0.338
 12        0.143   0.148   0.053   0.344
 13        0.143   0.151   0.054   0.348
 14        0.141   0.148   0.053   0.343
 15        0.347   6.367   5.112  11.826
 16        0.637   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 22        0.638   0.048   0.000   0.686
 23        0.637   0.048   0.000   0.685
 24        0.638   0.048   0.000   0.686
 25        0.637   0.048   0.000   0.685
 26        0.637   0.048   0.000   0.685
 27        0.638   0.048   0.000   0.685
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.636   0.048   0.000   0.684
 37        0.637   0.048   0.000   0.685
 38        0.636   0.048   0.000   0.684
 39        0.637   0.048   0.000   0.685
 40        0.869   1.770   0.000   2.640
 41        0.870   1.770   0.000   2.639
 42        0.869   1.770   0.000   2.640
 43        0.870   1.770   0.000   2.640
 44        0.870   1.769   0.000   2.639
 45        0.869   1.771   0.000   2.640
 46        0.869   1.771   0.000   2.640
 47        0.870   1.770   0.000   2.641
 48        0.867   1.766   0.000   2.633
 49        0.870   1.771   0.000   2.641
 50        0.869   1.770   0.000   2.639
 51        0.867   1.765   0.000   2.633
 52        0.870   1.769   0.000   2.639
 53        0.867   1.765   0.000   2.632
 54        0.867   1.766   0.000   2.633
 55        0.870   1.771   0.000   2.641
 56        0.869   1.770   0.000   2.640
 57        0.870   1.770   0.000   2.640
 58        0.869   1.771   0.000   2.640
 59        0.870   1.771   0.000   2.640
 60        0.870   1.768   0.000   2.638
 61        0.870   1.772   0.000   2.641
 62        0.869   1.770   0.000   2.639
 63        0.870   1.770   0.000   2.640
 64        0.873   1.760   0.000   2.633
 65        0.874   1.776   0.000   2.649
 66        0.874   1.771   0.000   2.644
 67        0.872   1.766   0.000   2.639
 68        0.872   1.768   0.000   2.640
 69        0.875   1.769   0.000   2.644
 70        0.873   1.772   0.000   2.646
 71        0.873   1.763   0.000   2.637
 72        0.873   1.760   0.000   2.633
 73        0.874   1.775   0.000   2.649
 74        0.874   1.770   0.000   2.644
 75        0.872   1.764   0.000   2.636
 76        0.873   1.771   0.000   2.645
 77        0.873   1.765   0.000   2.638
 78        0.872   1.768   0.000   2.640
 79        0.875   1.769   0.000   2.644
 80        0.875   1.764   0.000   2.638
 81        0.874   1.775   0.000   2.649
 82        0.874   1.771   0.000   2.645
 83        0.874   1.772   0.000   2.645
 84        0.873   1.773   0.000   2.646
 85        0.875   1.770   0.000   2.644
 86        0.873   1.773   0.000   2.646
 87        0.875   1.769   0.000   2.643
 88        0.859   1.782   0.000   2.641
 89        0.863   1.784   0.000   2.647
 90        0.861   1.783   0.000   2.645
 91        0.860   1.780   0.000   2.640
 92        0.860   1.779   0.000   2.639
 93        0.862   1.787   0.000   2.649
 94        0.862   1.784   0.000   2.646
 95        0.860   1.781   0.000   2.641
 96        0.859   1.782   0.000   2.641
 97        0.862   1.784   0.000   2.647
 98        0.861   1.784   0.000   2.645
 99        0.860   1.781   0.000   2.641
100        0.862   1.783   0.000   2.645
101        0.860   1.780   0.000   2.640
102        0.860   1.780   0.000   2.640
103        0.862   1.789   0.000   2.651
104        0.861   1.786   0.000   2.647
105        0.863   1.785   0.000   2.647
106        0.862   1.784   0.000   2.645
107        0.862   1.786   0.000   2.648
108        0.862   1.783   0.000   2.645
109        0.862   1.787   0.000   2.649
110        0.862   1.784   0.000   2.646
111        0.861   1.786   0.000   2.648
112        1.266   2.572   0.000   3.838
113        1.264   2.582   0.000   3.846
114        1.265   2.578   0.000   3.843
115        1.263   2.583   0.000   3.845
116        1.264   2.580   0.000   3.844
117        1.265   2.572   0.000   3.837
118        1.262   2.583   0.000   3.845
119        1.268   2.574   0.000   3.841
120        1.257   2.566   0.000   3.823
121        1.264   2.584   0.000   3.848
122        1.265   2.577   0.000   3.842
123        1.251   2.579   0.000   3.830
124        1.264   2.582   0.000   3.846
125        1.256   2.565   0.000   3.821
126        1.251   2.579   0.000   3.830
127        1.268   2.575   0.000   3.843
128        1.266   2.572   0.000   3.838
129        1.263   2.582   0.000   3.846
130        1.265   2.578   0.000   3.843
131        1.263   2.585   0.000   3.848
132        1.264   2.581   0.000   3.845
133        1.265   2.573   0.000   3.838
134        1.262   2.583   0.000   3.845
135        1.268   2.575   0.000   3.843
136        1.262   2.580   0.000   3.842
137        1.265   2.579   0.000   3.844
138        1.264   2.583   0.000   3.847
139        1.265   2.567   0.000   3.833
140        1.268   2.577   0.000   3.845
141        1.261   2.578   0.000   3.839
142        1.264   2.566   0.000   3.830
143        1.264   2.582   0.000   3.846
144        1.265   2.573   0.000   3.838
145        1.264   2.582   0.000   3.846
146        1.268   2.576   0.000   3.844
147        1.262   2.583   0.000   3.845
148        1.264   2.583   0.000   3.847
149        1.266   2.574   0.000   3.840
150        1.263   2.586   0.000   3.849
151        1.265   2.579   0.000   3.844
152        1.268   2.573   0.000   3.840
153        1.262   2.584   0.000   3.846
154        1.265   2.575   0.000   3.840
155        1.266   2.578   0.000   3.844
156        1.265   2.579   0.000   3.844
157        1.265   2.578   0.000   3.844
158        1.264   2.582   0.000   3.846
159        1.266   2.574   0.000   3.840
160        1.280   2.559   0.000   3.839
161        1.279   2.567   0.000   3.845
162        1.279   2.565   0.000   3.843
163        1.278   2.564   0.000   3.842
164        1.278   2.566   0.000   3.845
165        1.279   2.560   0.000   3.839
166        1.279   2.565   0.000   3.843
167        1.280   2.563   0.000   3.843
168        1.282   2.555   0.000   3.837
169        1.279   2.567   0.000   3.846
170        1.279   2.565   0.000   3.843
171        1.280   2.562   0.000   3.842
172        1.279   2.567   0.000   3.845
173        1.280   2.558   0.000   3.838
174        1.280   2.561   0.000   3.842
175        1.281   2.564   0.000   3.844
176        1.280   2.560   0.000   3.840
177        1.278   2.566   0.000   3.845
178        1.278   2.565   0.000   3.844
179        1.278   2.565   0.000   3.844
180        1.279   2.567   0.000   3.845
181        1.279   2.561   0.000   3.839
182        1.278   2.564   0.000   3.843
183        1.280   2.564   0.000   3.844
184        1.278   2.563   0.000   3.841
185        1.279   2.565   0.000   3.844
186        1.279   2.567   0.000   3.845
187        1.280   2.557   0.000   3.836
188        1.280   2.565   0.000   3.845
189        1.278   2.562   0.000   3.840
190        1.278   2.557   0.000   3.836
191        1.279   2.567   0.000   3.846
192        1.279   2.560   0.000   3.839
193        1.279   2.567   0.000   3.846
194        1.280   2.564   0.000   3.845
195        1.279   2.565   0.000   3.844
196        1.279   2.567   0.000   3.846
197        1.280   2.560   0.000   3.840
198        1.279   2.566   0.000   3.845
199        1.279   2.566   0.000   3.844
200        1.280   2.565   0.000   3.845
201        1.279   2.564   0.000   3.843
202        1.279   2.560   0.000   3.840
203        1.280   2.566   0.000   3.846
204        1.280   2.565   0.000   3.845
205        1.279   2.565   0.000   3.844
206        1.279   2.566   0.000   3.845
207        1.280   2.559   0.000   3.839
208        1.590   3.625   0.000   5.216
209        1.591   3.619   0.000   5.210
210        1.591   3.626   0.000   5.217
211        1.606   3.267   0.000   4.872
------------------------------------------------
tot      208.201 415.661   5.684 629.546
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2        0.000   0.000   0.000   0.000
  3       -0.000   0.000   0.000  -0.000
  4        0.000   0.000  -0.000   0.000
  5        0.000   0.000  -0.000   0.000
  6        0.000  -0.000  -0.000  -0.000
  7        0.000   0.000  -0.000   0.000
  8        0.000   0.000  -0.000   0.000
  9        0.000   0.000  -0.000   0.000
 10        0.000   0.000  -0.000   0.000
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000   0.000
 15        0.009   0.008   2.171   2.187
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18       -0.000   0.000   0.000  -0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25       -0.000   0.000   0.000  -0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31       -0.000   0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33       -0.000   0.000   0.000  -0.000
 34       -0.000   0.000   0.000  -0.000
 35       -0.000   0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000  -0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40        0.000   0.001   0.000   0.002
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.000   0.002   0.000   0.002
 44        0.000   0.001   0.000   0.001
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.001   0.000   0.001
 48        0.000   0.001   0.000   0.001
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.002
 52        0.000   0.000   0.000   0.000
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000   0.001   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000   0.003   0.000   0.002
 76        0.000   0.000   0.000   0.000
 77       -0.000   0.001   0.000   0.001
 78       -0.000   0.003   0.000   0.002
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.000   0.000   0.000
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000  -0.001   0.000  -0.001
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.001   0.000  -0.001
 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       -0.001  -0.009   0.000  -0.010
121       -0.000   0.000   0.000   0.000
122       -0.000   0.000   0.000   0.000
123       -0.004  -0.019   0.000  -0.023
124       -0.000   0.000   0.000   0.000
125        0.000  -0.006   0.000  -0.006
126       -0.004  -0.018   0.000  -0.022
127       -0.000   0.000   0.000   0.000
128       -0.000  -0.000   0.000  -0.000
129       -0.000  -0.000   0.000  -0.000
130       -0.000  -0.000   0.000  -0.000
131       -0.000  -0.000   0.000  -0.000
132       -0.000  -0.000   0.000  -0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136        0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139        0.000   0.000   0.000   0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000   0.000   0.000   0.000
142        0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144       -0.000  -0.000   0.000  -0.000
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.000   0.000   0.000
149        0.000   0.000   0.000   0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152       -0.000   0.003   0.000   0.003
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155       -0.000   0.006   0.000   0.006
156       -0.000   0.006   0.000   0.006
157        0.000   0.000   0.000   0.000
158        0.000   0.000   0.000   0.000
159       -0.000   0.003   0.000   0.003
160       -0.000  -0.000   0.000  -0.000
161       -0.000  -0.000   0.000  -0.000
162       -0.000  -0.000   0.000  -0.000
163       -0.000  -0.000   0.000  -0.000
164       -0.000  -0.000   0.000  -0.000
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.001   0.003   0.000   0.002
169       -0.000   0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.001   0.002   0.000   0.001
172       -0.000   0.000   0.000   0.000
173       -0.001   0.002   0.000   0.001
174       -0.001   0.002   0.000   0.001
175       -0.000   0.000   0.000   0.000
176       -0.000  -0.000   0.000  -0.000
177       -0.000  -0.000   0.000  -0.000
178       -0.000  -0.000   0.000  -0.000
179       -0.000  -0.000   0.000  -0.000
180       -0.000  -0.000   0.000  -0.000
181       -0.000  -0.000   0.000  -0.000
182        0.000   0.000   0.000   0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187       -0.000  -0.000   0.000  -0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200        0.000   0.004   0.000   0.004
201        0.000  -0.000   0.000  -0.000
202        0.000   0.000   0.000   0.000
203        0.000   0.008   0.000   0.008
204        0.000   0.009   0.000   0.009
205        0.000   0.000   0.000   0.000
206        0.000  -0.000   0.000   0.000
207        0.000   0.006   0.000   0.006
208       -0.000  -0.000   0.000  -0.000
209        0.000  -0.002   0.000  -0.002
210        0.000   0.000   0.000   0.000
211        0.006   0.519   0.000   0.526
------------------------------------------------
tot        0.003   0.544   2.171   2.717
 

 total amount of memory used by VASP on root node   191980. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41204. 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):      241.243
                            User time (sec):      238.620
                          System time (sec):        2.623
                         Elapsed time (sec):      243.288
  
                   Maximum memory used (kb):      447060.
                   Average memory used (kb):           0.
  
                          Minor page faults:       119934
                          Major page faults:            8
                 Voluntary context switches:         7411
