 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.30  14:28:23
 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  0.979  0.975  0.364-
   2  0.361  0.001  0.973-
   3  0.976  0.364  0.980-
   4  0.863  1.000  0.503- 123 2.11 120 2.12 117 2.17 122 2.19 213 2.59   9 3.64
   5  0.138  0.001  0.505- 121 2.12 118 2.12 119 2.14 124 2.15 213 2.61  10 3.65
   6  0.503  0.140  0.003- 126 2.11 129 2.12 132 2.15 127 2.16 214 2.61  13 3.62  14 3.63
   7  0.000  0.504  0.866- 136 2.11 139 2.11 133 2.17 138 2.19 215 2.58  11 3.64
   8  0.002  0.504  0.140- 134 2.12 137 2.12 135 2.14 140 2.15 215 2.60  12 3.65
   9  1.000  0.864  0.505- 146 2.13 141 2.14 144 2.21 147 2.23 213 2.56   4 3.64
  10  0.001  0.137  0.504- 143 2.11 148 2.12 145 2.14 142 2.14 213 2.61   5 3.65
  11  0.864  0.502  0.002- 152 2.11 155 2.11 154 2.17 149 2.19 215 2.59   7 3.64
  12  0.138  0.503  0.004- 153 2.12 150 2.12 156 2.14 151 2.15 215 2.60   8 3.65
  13  0.502  0.002  0.136- 160 2.11 163 2.12 162 2.14 157 2.14 214 2.53   6 3.62
  14  0.502  0.002  0.869- 161 2.10 158 2.11 164 2.17 159 2.18 214 2.51   6 3.63
  15  0.501  0.857  0.002- 216 1.64 131 2.02 128 2.03 130 2.08 125 2.08 214 2.73
  16  0.886  0.728  0.273-  44 1.09
  17  0.102  0.265  0.739-  45 1.09
  18  0.105  0.266  0.269-  46 1.09
  19  0.892  0.736  0.737-  47 1.09
  20  0.114  0.727  0.729-  48 1.09
  21  0.903  0.262  0.264-  49 1.09
  22  0.888  0.273  0.727-  50 1.09
  23  0.104  0.742  0.264-  51 1.09
  24  0.272  0.892  0.733-  52 1.09
  25  0.739  0.103  0.265-  53 1.09
  26  0.266  0.104  0.267-  54 1.09
  27  0.730  0.897  0.739-  55 1.09
  28  0.727  0.112  0.728-  56 1.09
  29  0.265  0.903  0.262-  57 1.09
  30  0.727  0.892  0.268-  58 1.09
  31  0.266  0.106  0.738-  59 1.09
  32  0.728  0.273  0.890-  60 1.09
  33  0.266  0.738  0.104-  61 1.09
  34  0.265  0.267  0.107-  62 1.09
  35  0.732  0.734  0.899-  63 1.09
  36  0.726  0.727  0.109-  64 1.09
  37  0.263  0.266  0.901-  65 1.09
  38  0.274  0.728  0.893-  66 1.09
  39  0.739  0.265  0.105-  67 1.09
  40  0.583  0.676  0.998- 116 1.10
  41  0.604  0.594  0.955- 116 1.10
  42  0.622  0.604  0.047- 116 1.10
  43  0.673  0.651  0.984- 116 1.10
  44  0.839  0.752  0.249-  16 1.09 112 1.40  92 1.40
  45  0.149  0.242  0.763-  17 1.09 113 1.40  93 1.40
  46  0.151  0.242  0.244-  18 1.09 110 1.40  94 1.40
  47  0.845  0.759  0.761-  19 1.09 111 1.40  95 1.40
  48  0.161  0.751  0.753-  20 1.09 114 1.40  96 1.40
  49  0.855  0.239  0.241-  21 1.09 115 1.40  97 1.40
  50  0.841  0.250  0.751-  22 1.09 108 1.40  98 1.40
  51  0.151  0.765  0.240-  23 1.09 109 1.40  99 1.40
  52  0.250  0.843  0.756-  24 1.09  96 1.40 100 1.41
  53  0.763  0.150  0.242-  25 1.09  97 1.40 101 1.40
  54  0.242  0.151  0.244-  26 1.09  94 1.40 102 1.40
  55  0.754  0.849  0.762-  27 1.09  95 1.40 103 1.41
  56  0.750  0.159  0.751-  28 1.09  98 1.40 104 1.40
  57  0.241  0.856  0.239-  29 1.09  99 1.40 105 1.41
  58  0.750  0.844  0.246-  30 1.09  92 1.40 106 1.41
  59  0.241  0.153  0.762-  31 1.09 107 1.40  93 1.40
  60  0.751  0.250  0.842-  32 1.09 104 1.40 108 1.40
  61  0.242  0.763  0.150-  33 1.09 109 1.40 105 1.40
  62  0.242  0.243  0.153-  34 1.09 102 1.40 110 1.40
  63  0.755  0.758  0.852-  35 1.09 111 1.40 103 1.40
  64  0.749  0.751  0.157-  36 1.09 112 1.40 106 1.40
  65  0.240  0.243  0.854-  37 1.09 107 1.40 113 1.40
  66  0.251  0.751  0.845-  38 1.09 114 1.40 100 1.40
  67  0.763  0.241  0.151-  39 1.09 101 1.40 115 1.40
  68  0.842  0.845  0.340- 165 1.36 192 1.36  92 1.47
  69  0.150  0.151  0.668- 191 1.35 166 1.35  93 1.46
  70  0.150  0.150  0.338- 190 1.35 167 1.35  94 1.46
  71  0.847  0.851  0.668- 168 1.35 189 1.36  95 1.47
  72  0.158  0.844  0.661- 169 1.35 194 1.35  96 1.47
  73  0.857  0.146  0.333- 170 1.35 193 1.36  97 1.46
  74  0.843  0.157  0.658- 171 1.35 196 1.35  98 1.46
  75  0.148  0.858  0.332- 195 1.35 172 1.36  99 1.47
  76  0.341  0.846  0.851- 212 1.36 173 1.36 100 1.47
  77  0.667  0.151  0.152- 174 1.35 211 1.35 101 1.46
  78  0.335  0.150  0.151- 175 1.35 210 1.35 102 1.46
  79  0.661  0.849  0.855- 176 1.35 209 1.36 103 1.47
  80  0.658  0.157  0.845- 206 1.35 177 1.35 104 1.46
  81  0.335  0.855  0.146- 178 1.35 205 1.36 105 1.47
  82  0.658  0.845  0.151- 179 1.35 208 1.36 106 1.47
  83  0.334  0.152  0.855- 207 1.35 180 1.36 107 1.46
  84  0.844  0.342  0.845- 202 1.36 181 1.36 108 1.46
  85  0.151  0.669  0.151- 201 1.35 182 1.35 109 1.46
  86  0.150  0.337  0.153- 204 1.35 183 1.35 110 1.46
  87  0.848  0.666  0.853- 203 1.35 184 1.35 111 1.46
  88  0.842  0.658  0.157- 200 1.35 185 1.35 112 1.46
  89  0.146  0.334  0.857- 186 1.35 199 1.36 113 1.46
  90  0.159  0.657  0.845- 187 1.35 198 1.35 114 1.46
  91  0.857  0.332  0.148- 197 1.35 188 1.36 115 1.46
  92  0.809  0.813  0.278-  44 1.40  58 1.40  68 1.47
  93  0.181  0.183  0.732-  59 1.40  45 1.40  69 1.46
  94  0.182  0.181  0.274-  54 1.40  46 1.40  70 1.46
  95  0.814  0.820  0.731-  47 1.40  55 1.40  71 1.47
  96  0.190  0.812  0.724-  48 1.40  52 1.40  72 1.47
  97  0.824  0.179  0.271-  53 1.40  49 1.40  73 1.46
  98  0.810  0.190  0.720-  56 1.40  50 1.40  74 1.46
  99  0.181  0.826  0.269-  51 1.40  57 1.40  75 1.47
 100  0.280  0.813  0.817-  66 1.40  52 1.41  76 1.47
 101  0.732  0.181  0.182-  53 1.40  67 1.40  77 1.46
 102  0.272  0.182  0.183-  62 1.40  54 1.40  78 1.46
 103  0.724  0.818  0.822-  63 1.40  55 1.41  79 1.47
 104  0.720  0.189  0.812-  60 1.40  56 1.40  80 1.46
 105  0.272  0.824  0.179-  61 1.40  57 1.41  81 1.47
 106  0.719  0.813  0.185-  64 1.40  58 1.41  82 1.47
 107  0.271  0.183  0.823-  65 1.40  59 1.40  83 1.46
 108  0.811  0.280  0.812-  60 1.40  50 1.40  84 1.46
 109  0.181  0.733  0.181-  51 1.40  61 1.40  85 1.46
 110  0.181  0.273  0.184-  46 1.40  62 1.40  86 1.46
 111  0.815  0.728  0.821-  47 1.40  63 1.40  87 1.46
 112  0.809  0.721  0.188-  44 1.40  64 1.40  88 1.46
 113  0.179  0.272  0.824-  65 1.40  45 1.40  89 1.46
 114  0.191  0.720  0.814-  48 1.40  66 1.40  90 1.46
 115  0.824  0.270  0.181-  49 1.40  67 1.40  91 1.46
 116  0.620  0.631  0.996-  40 1.10  43 1.10  42 1.10  41 1.10
 117  0.864  0.916  0.425- 165 1.33 144 1.36   4 2.17
 118  0.133  0.083  0.581- 166 1.32 143 1.35   5 2.12
 119  0.133  0.082  0.425- 167 1.33 142 1.35   5 2.14
 120  0.867  0.919  0.581- 168 1.32 141 1.35   4 2.12
 121  0.137  0.915  0.576- 169 1.32 146 1.35   5 2.12
 122  0.881  0.073  0.415- 170 1.33 145 1.35   4 2.19
 123  0.862  0.088  0.572- 171 1.32 148 1.35   4 2.11
 124  0.132  0.923  0.422- 172 1.32 147 1.35   5 2.15
 125  0.425  0.865  0.924- 173 1.32 164 1.36  15 2.08
 126  0.578  0.135  0.085- 174 1.32 163 1.35   6 2.11
 127  0.421  0.131  0.082- 175 1.33 162 1.35   6 2.16
 128  0.575  0.865  0.925- 176 1.32 161 1.36  15 2.03
 129  0.576  0.136  0.917- 177 1.32 158 1.35   6 2.12
 130  0.422  0.871  0.077- 178 1.32 157 1.36  15 2.08
 131  0.574  0.865  0.080- 179 1.32 160 1.36  15 2.02
 132  0.422  0.136  0.923- 180 1.32 159 1.35   6 2.15
 133  0.916  0.426  0.866- 181 1.33 154 1.36   7 2.17
 134  0.083  0.581  0.135- 182 1.32 153 1.35   8 2.12
 135  0.083  0.425  0.136- 183 1.33 156 1.35   8 2.14
 136  0.919  0.580  0.871- 184 1.32 155 1.35   7 2.11
 137  0.914  0.574  0.139- 185 1.32 152 1.35   8 2.12
 138  0.073  0.415  0.882- 186 1.33 151 1.35   7 2.19
 139  0.089  0.572  0.864- 187 1.32 150 1.35   7 2.11
 140  0.925  0.420  0.132- 188 1.32 149 1.35   8 2.15
 141  0.917  0.868  0.581- 189 1.32 120 1.35   9 2.14
 142  0.083  0.132  0.425- 190 1.32 119 1.35  10 2.14
 143  0.083  0.133  0.581- 191 1.32 118 1.35  10 2.11
 144  0.915  0.866  0.424- 192 1.33 117 1.36   9 2.21
 145  0.924  0.129  0.421- 193 1.32 122 1.35  10 2.14
 146  0.088  0.863  0.575- 194 1.32 121 1.35   9 2.13
 147  0.075  0.880  0.416- 195 1.34 124 1.35   9 2.23
 148  0.915  0.136  0.575- 196 1.32 123 1.35  10 2.12
 149  0.882  0.414  0.075- 197 1.33 140 1.35  11 2.19
 150  0.138  0.573  0.917- 198 1.32 139 1.35  12 2.12
 151  0.129  0.420  0.926- 199 1.32 138 1.35  12 2.15
 152  0.862  0.571  0.090- 200 1.32 137 1.35  11 2.11
 153  0.133  0.581  0.084- 201 1.32 134 1.35  12 2.12
 154  0.866  0.425  0.917- 202 1.33 133 1.36  11 2.17
 155  0.869  0.579  0.921- 203 1.32 136 1.35  11 2.11
 156  0.133  0.424  0.085- 204 1.32 135 1.35  12 2.14
 157  0.423  0.922  0.127- 205 1.32 130 1.36  13 2.14
 158  0.574  0.087  0.866- 206 1.32 129 1.35  14 2.11
 159  0.418  0.080  0.878- 207 1.33 132 1.35  14 2.18
 160  0.575  0.917  0.129- 208 1.32 131 1.36  13 2.11
 161  0.574  0.918  0.876- 209 1.32 128 1.36  14 2.10
 162  0.423  0.083  0.134- 210 1.32 127 1.35  13 2.14
 163  0.579  0.084  0.135- 211 1.32 126 1.35  13 2.12
 164  0.421  0.921  0.878- 212 1.33 125 1.36  14 2.17
 165  0.818  0.904  0.373- 117 1.33  68 1.36
 166  0.176  0.093  0.635- 118 1.32  69 1.35
 167  0.176  0.092  0.371- 119 1.33  70 1.35
 168  0.823  0.910  0.634- 120 1.32  71 1.35
 169  0.181  0.904  0.630- 121 1.32  72 1.35
 170  0.838  0.082  0.360- 122 1.33  73 1.35
 171  0.817  0.100  0.624- 123 1.32  74 1.35
 172  0.177  0.910  0.371- 124 1.32  75 1.36
 173  0.375  0.819  0.908- 125 1.32  76 1.36
 174  0.633  0.178  0.095- 126 1.32  77 1.35
 175  0.366  0.174  0.091- 127 1.33  78 1.35
 176  0.628  0.822  0.913- 128 1.32  79 1.35
 177  0.628  0.181  0.905- 129 1.32  80 1.35
 178  0.367  0.828  0.088- 130 1.32  81 1.35
 179  0.625  0.819  0.093- 131 1.32  82 1.35
 180  0.370  0.181  0.910- 132 1.32  83 1.36
 181  0.904  0.374  0.820- 133 1.33  84 1.36
 182  0.093  0.636  0.177- 134 1.32  85 1.35
 183  0.093  0.370  0.179- 135 1.33  86 1.35
 184  0.907  0.634  0.827- 136 1.32  87 1.35
 185  0.902  0.628  0.182- 137 1.32  88 1.35
 186  0.082  0.361  0.839- 138 1.33  89 1.35
 187  0.101  0.624  0.819- 139 1.32  90 1.35
 188  0.911  0.370  0.178- 140 1.32  91 1.36
 189  0.905  0.825  0.635- 141 1.32  71 1.36
 190  0.092  0.175  0.371- 142 1.32  70 1.35
 191  0.092  0.176  0.635- 143 1.32  69 1.35
 192  0.903  0.821  0.371- 144 1.33  68 1.36
 193  0.910  0.175  0.371- 145 1.32  73 1.36
 194  0.100  0.818  0.627- 146 1.32  72 1.35
 195  0.084  0.838  0.359- 147 1.34  75 1.35
 196  0.903  0.180  0.628- 148 1.32  74 1.35
 197  0.839  0.358  0.084- 149 1.33  91 1.35
 198  0.182  0.626  0.906- 150 1.32  90 1.35
 199  0.175  0.370  0.912- 151 1.32  89 1.36
 200  0.817  0.623  0.100- 152 1.32  88 1.35
 201  0.176  0.635  0.093- 153 1.32  85 1.35
 202  0.821  0.373  0.905- 154 1.33  84 1.36
 203  0.824  0.632  0.911- 155 1.32  87 1.35
 204  0.175  0.370  0.095- 156 1.32  86 1.35
 205  0.369  0.913  0.170- 157 1.32  81 1.36
 206  0.625  0.099  0.820- 158 1.32  80 1.35
 207  0.362  0.089  0.835- 159 1.33  83 1.35
 208  0.627  0.906  0.174- 160 1.32  82 1.36
 209  0.627  0.908  0.832- 161 1.32  79 1.36
 210  0.370  0.094  0.178- 162 1.32  78 1.35
 211  0.634  0.093  0.177- 163 1.32  77 1.35
 212  0.369  0.910  0.832- 164 1.33  76 1.36
 213  0.000  0.999  0.507-   9 2.56   4 2.59  10 2.61   5 2.61
 214  0.502  0.002  0.002-  14 2.51  13 2.53   6 2.61  15 2.73
 215  0.001  0.506  0.003-   7 2.58  11 2.59  12 2.60   8 2.60
 216  0.497  0.770  0.003-  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=    560
   number of dos      NEDOS =    301   number of ions     NIONS =    216
   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  28  73  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 =     883.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.29       211.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.830652  1.569705  9.387795  0.689983
  Thomas-Fermi vector in A             =   1.943406
 
 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          118
 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) 
   0.97907976  0.97473620  0.36440415
   0.36051764  0.00117052  0.97287758
   0.97644068  0.36432827  0.97951111
   0.86340055  0.99980466  0.50332962
   0.13832314  0.00091591  0.50460947
   0.50301533  0.13979532  0.00290134
   0.00020504  0.50383675  0.86607896
   0.00157624  0.50391701  0.14002974
   0.99955705  0.86380725  0.50455182
   0.00138427  0.13720305  0.50377492
   0.86372844  0.50216906  0.00197054
   0.13785559  0.50306180  0.00380940
   0.50242078  0.00243037  0.13613360
   0.50188160  0.00176493  0.86916223
   0.50102918  0.85711630  0.00226777
   0.88582975  0.72810325  0.27255173
   0.10184122  0.26524288  0.73913594
   0.10462636  0.26590462  0.26852391
   0.89191027  0.73600157  0.73691948
   0.11449117  0.72687707  0.72900821
   0.90278103  0.26187840  0.26386886
   0.88841595  0.27296590  0.72734494
   0.10351884  0.74152288  0.26366789
   0.27214895  0.89153511  0.73317248
   0.73854105  0.10338889  0.26544275
   0.26561717  0.10408449  0.26684318
   0.72972558  0.89666263  0.73918565
   0.72678567  0.11209131  0.72781245
   0.26464256  0.90324206  0.26192581
   0.72655793  0.89192435  0.26766715
   0.26555025  0.10647441  0.73818716
   0.72803328  0.27275779  0.88968794
   0.26610325  0.73803077  0.10412046
   0.26508327  0.26661615  0.10654001
   0.73169874  0.73369898  0.89910170
   0.72619311  0.72747645  0.10941120
   0.26270178  0.26623021  0.90128591
   0.27350651  0.72776972  0.89275534
   0.73886906  0.26518970  0.10474663
   0.58326342  0.67552210  0.99821647
   0.60356285  0.59381504  0.95469421
   0.62159893  0.60402703  0.04723012
   0.67349314  0.65085261  0.98360187
   0.83909855  0.75178532  0.24850908
   0.14922823  0.24231206  0.76266400
   0.15130937  0.24225168  0.24445482
   0.84478087  0.75901672  0.76070457
   0.16114131  0.75069240  0.75305615
   0.85493542  0.23935485  0.24096908
   0.84110672  0.24994890  0.75073973
   0.15062148  0.76483824  0.24011867
   0.24978936  0.84343946  0.75567243
   0.76254309  0.15014249  0.24184964
   0.24194270  0.15122727  0.24359436
   0.75354958  0.84929421  0.76182417
   0.75009443  0.15945466  0.75090156
   0.24127471  0.85584111  0.23893878
   0.74953385  0.84379469  0.24585419
   0.24143751  0.15303460  0.76205105
   0.75087870  0.24980447  0.84206963
   0.24199140  0.76291519  0.15014266
   0.24161687  0.24259862  0.15333223
   0.75472060  0.75759494  0.85201808
   0.74927300  0.75123864  0.15661859
   0.23985987  0.24287485  0.85381568
   0.25051047  0.75130610  0.84539882
   0.76273179  0.24119655  0.15142462
   0.84242694  0.84545930  0.34000769
   0.15023257  0.15143926  0.66796366
   0.15048810  0.14983949  0.33763363
   0.84650795  0.85094014  0.66765321
   0.15789019  0.84396957  0.66088271
   0.85670567  0.14614063  0.33310286
   0.84264849  0.15729089  0.65793483
   0.14801955  0.85768581  0.33232649
   0.34065049  0.84632587  0.85148657
   0.66707887  0.15141413  0.15191699
   0.33517764  0.15049451  0.15138549
   0.66066666  0.84861059  0.85540227
   0.65847526  0.15693556  0.84483135
   0.33520567  0.85479804  0.14622272
   0.65773672  0.84510064  0.15135428
   0.33392380  0.15176832  0.85495379
   0.84421211  0.34178516  0.84457486
   0.15050466  0.66887061  0.15092326
   0.15020797  0.33671390  0.15311698
   0.84821149  0.66552809  0.85254324
   0.84171618  0.65779756  0.15739760
   0.14584609  0.33363930  0.85706184
   0.15880567  0.65739829  0.84526344
   0.85720567  0.33206573  0.14825779
   0.80940700  0.81320764  0.27752304
   0.18070653  0.18278393  0.73169960
   0.18165095  0.18147530  0.27426631
   0.81413680  0.81960007  0.73082803
   0.19045587  0.81213558  0.72376242
   0.82410888  0.17911943  0.27117510
   0.81046696  0.18963777  0.72038827
   0.18057737  0.82593621  0.26948803
   0.27974351  0.81307124  0.81658848
   0.73162223  0.18138568  0.18214840
   0.27196373  0.18185398  0.18314636
   0.72377803  0.81809200  0.82234621
   0.72033473  0.18946634  0.81175202
   0.27183166  0.82436984  0.17896781
   0.71946952  0.81272663  0.18538821
   0.27096868  0.18320283  0.82293219
   0.81126551  0.27997541  0.81154841
   0.18146644  0.73314357  0.18072787
   0.18132831  0.27286992  0.18402057
   0.81530371  0.72815515  0.82122132
   0.80918388  0.72090182  0.18811503
   0.17876193  0.27215863  0.82374452
   0.19101692  0.72030679  0.81374584
   0.82434954  0.27008197  0.18081143
   0.62040688  0.63107260  0.99588736
   0.86371496  0.91581875  0.42535193
   0.13346850  0.08294323  0.58096091
   0.13310210  0.08161904  0.42503355
   0.86685944  0.91905252  0.58079168
   0.13668598  0.91487598  0.57645500
   0.88080126  0.07278721  0.41498568
   0.86216996  0.08791223  0.57207813
   0.13155404  0.92306341  0.42220307
   0.42458777  0.86538668  0.92358489
   0.57841424  0.13546581  0.08530457
   0.42103102  0.13130333  0.08164906
   0.57502456  0.86542633  0.92524182
   0.57562563  0.13624545  0.91737498
   0.42205839  0.87055050  0.07730287
   0.57375152  0.86499475  0.08031474
   0.42190567  0.13552321  0.92294074
   0.91613212  0.42556646  0.86630531
   0.08257928  0.58124373  0.13491827
   0.08297740  0.42499540  0.13608019
   0.91874373  0.58026157  0.87080964
   0.91368882  0.57373106  0.13919889
   0.07284197  0.41525926  0.88248112
   0.08885484  0.57189981  0.86441727
   0.92474498  0.42020739  0.13187255
   0.91660216  0.86777785  0.58146756
   0.08252194  0.13190176  0.42500182
   0.08256975  0.13293831  0.58064941
   0.91512573  0.86566025  0.42400015
   0.92433753  0.12911774  0.42108241
   0.08791609  0.86268384  0.57488110
   0.07517164  0.87950710  0.41556478
   0.91453906  0.13639156  0.57455426
   0.88169630  0.41391292  0.07507582
   0.13775812  0.57346247  0.91654678
   0.12905360  0.42019810  0.92642753
   0.86204870  0.57076583  0.08984062
   0.13288430  0.58055749  0.08438699
   0.86590060  0.42471755  0.91747282
   0.86855013  0.57945515  0.92144458
   0.13295305  0.42447533  0.08528923
   0.42295335  0.92234806  0.12689278
   0.57385794  0.08665777  0.86605992
   0.41771528  0.08020053  0.87768327
   0.57461990  0.91740873  0.12920920
   0.57430759  0.91753851  0.87591687
   0.42303466  0.08286139  0.13407950
   0.57905348  0.08423153  0.13498491
   0.42095663  0.92092294  0.87799425
   0.81812908  0.90415361  0.37329275
   0.17641184  0.09349638  0.63519953
   0.17611664  0.09166859  0.37066113
   0.82258573  0.90953329  0.63415026
   0.18084560  0.90414238  0.62966762
   0.83807688  0.08243722  0.35961582
   0.81668024  0.09998738  0.62386969
   0.17739716  0.91042789  0.37112759
   0.37511326  0.81877185  0.90819868
   0.63307623  0.17806908  0.09487329
   0.36616739  0.17404461  0.09134788
   0.62831517  0.82202618  0.91343442
   0.62811878  0.18071617  0.90510694
   0.36747181  0.82819225  0.08813821
   0.62512603  0.81946865  0.09311111
   0.37020932  0.18063847  0.90974031
   0.90355681  0.37396917  0.82049307
   0.09259352  0.63610672  0.17715223
   0.09259819  0.37039094  0.17900219
   0.90706639  0.63370107  0.82713189
   0.90191909  0.62772062  0.18196964
   0.08236351  0.36080565  0.83866058
   0.10105515  0.62403545  0.81929467
   0.91051321  0.36984700  0.17801322
   0.90490766  0.82466592  0.63538199
   0.09220886  0.17504134  0.37064421
   0.09201393  0.17635784  0.63465639
   0.90276789  0.82145290  0.37077378
   0.91038973  0.17537084  0.37071243
   0.10021843  0.81781320  0.62731682
   0.08448634  0.83829139  0.35900393
   0.90332658  0.18024770  0.62778698
   0.83908389  0.35844792  0.08433304
   0.18195031  0.62642466  0.90553268
   0.17509490  0.36993244  0.91164951
   0.81658049  0.62296299  0.10022432
   0.17591858  0.63492317  0.09337819
   0.82070821  0.37255232  0.90487583
   0.82393851  0.63234836  0.91108521
   0.17546608  0.36954924  0.09475747
   0.36914657  0.91319546  0.17040605
   0.62526776  0.09856899  0.82015090
   0.36244515  0.08933334  0.83485276
   0.62658712  0.90560310  0.17414564
   0.62731459  0.90764792  0.83180122
   0.36987004  0.09376858  0.17816341
   0.63409109  0.09319077  0.17722680
   0.36851540  0.90960683  0.83248980
   0.00034357  0.99938724  0.50685502
   0.50239548  0.00167228  0.00215353
   0.00053174  0.50624210  0.00259883
   0.49694745  0.77030524  0.00317265
 
 position of ions in cartesian coordinates  (Angst):
  18.51380000 18.43093000  6.89033000
   6.79369000  0.02821000 18.39564000
  18.44336000  6.89422000 18.52107000
  16.32336000 18.90575000  9.51720000
   2.60346000  0.02047000  9.54140000
   9.51268000  2.64303000  0.05486000
  -0.01204000  9.53110000 16.37624000
   0.03126000  9.52808000  2.64775000
  18.89659000 16.33455000  9.54031000
   0.01543000  2.59715000  9.52562000
  16.33681000  9.49417000  0.03726000
   2.61139000  9.51106000  0.07203000
   9.49694000  0.04680000  2.57408000
   9.46920000  0.03880000 16.43454000
   9.48198000 16.20491000  0.04288000
  16.75040000 13.76744000  5.15354000
   1.91054000  5.01938000 13.97594000
   1.97447000  5.02895000  5.07738000
  16.85434000 13.91967000 13.93403000
   2.15438000 13.74711000 13.78444000
  17.06669000  4.95280000  4.98936000
  16.78408000  5.16532000 13.75299000
   1.95818000 14.02110000  4.98556000
   5.13697000 16.86021000 13.86318000
  13.95956000  1.95636000  5.01912000
   5.01711000  1.96952000  5.04560000
  13.78910000 16.95719000 13.97688000
  13.72630000  2.12378000 13.76183000
   5.00642000 17.07860000  4.95262000
  13.74044000 16.86466000  5.06118000
   5.00459000  2.01765000 13.95800000
  13.74755000  5.16240000 16.82265000
   5.03624000 13.95408000  1.96876000
   5.01240000  5.04139000  2.01451000
  13.82103000 13.87715000 17.00065000
  13.73576000 13.75457000  2.06880000
   4.94835000  5.03906000 17.04195000
   5.15726000 13.76501000 16.88065000
  13.97115000  5.01441000  1.98060000
  11.01137000 12.77786000 18.87476000
  11.39547000 11.23281000 18.05182000
  11.75832000 11.42021000  0.89305000
  12.71762000 12.31136000 18.59842000
  15.86757000 14.21503000  4.69893000
   2.80579000  4.58599000 14.42082000
   2.85754000  4.58161000  4.62227000
  15.96283000 14.35495000 14.38377000
   3.03613000 14.19752000 14.23915000
  16.16232000  4.52682000  4.55636000
  15.88874000  4.73030000 14.19535000
   2.84962000 14.46176000  4.54028000
   4.71318000 15.95104000 14.28862000
  14.41442000  2.84015000  4.57301000
   4.57046000  2.86067000  4.60600000
  14.23859000 16.06177000 14.40494000
  14.16694000  3.01939000 14.19841000
   4.56466000 16.18228000  4.51797000
  14.17495000 15.95457000  4.64873000
   4.54852000  2.89808000 14.40923000
  14.18045000  4.72814000 15.92226000
   4.57945000 14.42484000  2.83897000
   4.56733000  4.58760000  2.89928000
  14.25770000 14.32864000 16.11037000
  14.17127000 14.20412000  2.96142000
   4.51735000  4.59720000 16.14436000
   4.72379000 14.20970000 15.98521000
  14.42102000  4.56108000  2.86321000
  15.92921000 15.98663000  6.42903000
   2.82618000  2.86733000 12.63018000
   2.83890000  2.83502000  6.38414000
  15.99859000 16.09230000 12.62431000
   2.97775000 15.96047000 12.49629000
  16.19270000  2.76506000  6.29847000
  15.91923000  2.97790000 12.44055000
   2.79910000 16.21774000  6.28379000
   6.42899000 16.00621000 16.10032000
  12.61147000  2.86363000  2.87252000
   6.33562000  2.84624000  2.86247000
  12.48004000 16.04943000 16.17436000
  12.43226000  2.97235000 15.97448000
   6.34299000 16.16198000  2.76485000
  12.44145000 15.97867000  2.86188000
   6.29509000  2.87472000 16.16588000
  15.94609000  6.46717000 15.96963000
   2.84863000 12.64681000  2.85373000
   2.83980000  6.36697000  2.89521000
  16.02461000 12.58800000 16.12030000
  15.91835000 12.43750000  2.97615000
   2.74045000  6.31324000 16.20574000
   2.98887000 12.43425000 15.98265000
  16.20835000  6.27906000  2.80333000
  15.30603000 15.37648000  5.24754000
   3.40118000  3.46034000 13.83533000
   3.42997000  3.43274000  5.18596000
  15.38468000 15.50017000 13.81885000
   3.59172000 15.35900000 13.68525000
  15.57813000  3.38818000  5.12751000
  15.30953000  3.58985000 13.62145000
   3.41593000 15.61708000  5.09561000
   5.27783000 15.37727000 15.44045000
  13.83147000  3.43047000  3.44415000
   5.13986000  3.43933000  3.46302000
  13.67390000 15.47223000 15.54932000
  13.60305000  3.58718000 15.34900000
   5.14359000 15.58690000  3.38401000
  13.60762000 15.36681000  3.50541000
   5.10575000  3.46883000 15.56040000
  15.32331000  5.29837000 15.34515000
   3.43398000 13.86216000  3.41729000
   3.42690000  5.16011000  3.47955000
  15.40371000 13.77185000 15.52805000
  15.30307000 13.63076000  3.55697000
   3.36306000  5.15066000 15.57576000
   3.59930000 13.62342000 15.38670000
  15.58571000  5.10738000  3.41887000
  11.71334000 11.93747000 18.83072000
  16.33037000 17.31740000  8.04276000
   2.51062000  1.57178000 10.98509000
   2.50741000  1.54577000  8.03674000
  16.38614000 17.37951000 10.98189000
   2.57950000 17.30052000 10.89989000
  16.64566000  1.37873000  7.84675000
  16.28975000  1.66567000 10.81713000
   2.48623000 17.45435000  7.98322000
   8.01460000 16.36703000 17.46359000
  10.93637000  2.56169000  1.61298000
   7.96049000  2.48297000  1.54386000
  10.85914000 16.36779000 17.49492000
  10.86374000  2.58163000 17.34617000
   7.98707000 16.45937000  1.46168000
  10.85528000 16.35435000  1.51863000
   7.95694000  2.56801000 17.45141000
  17.30629000  8.05130000 16.38052000
   1.56379000 10.99001000  2.55110000
   1.56980000  8.03594000  2.57307000
  17.35704000 10.97604000 16.46569000
  17.27890000 10.84800000  2.63204000
   1.36020000  7.85653000 16.68638000
   1.66491000 10.81791000 16.34482000
  17.48667000  7.94539000  2.49351000
  17.32621000 16.41010000 10.99467000
   1.55148000  2.49643000  8.03614000
   1.54867000  2.51700000 10.97920000
  17.30204000 16.36908000  8.01720000
  17.46927000  2.44377000  7.96203000
   1.65686000 16.31375000 10.87013000
   1.41985000 16.63082000  7.85770000
  17.28039000  2.58225000 10.86395000
  16.67397000  7.82603000  1.41957000
   2.58838000 10.84778000 17.33051000
   2.42209000  7.95018000 17.51734000
  16.30360000 10.79163000  1.69875000
   2.51620000 10.97672000  1.59563000
  16.35524000  8.03557000 17.34802000
  16.40672000 10.96111000 17.42312000
   2.51599000  8.02579000  1.61269000
   8.00330000 17.43898000  2.39935000
  10.83107000  1.64379000 16.37588000
   7.87826000  1.52178000 16.59566000
  10.87103000 17.34561000  2.44315000
  10.84726000 17.35273000 16.56226000
   7.99666000  1.56744000  2.53524000
  10.94678000  1.59335000  2.55236000
   7.94756000 17.41673000 16.60154000
  15.46953000 17.09653000  7.05840000
   3.32143000  1.77164000 12.01066000
   3.32216000  1.73543000  7.00864000
  15.54761000 17.19987000 11.99082000
   3.41313000 17.09792000 11.90606000
  15.83921000  1.56083000  6.79979000
  15.42847000  1.89429000 11.79643000
   3.35417000 17.21514000  7.01746000
   7.07902000 15.48562000 17.17266000
  11.97014000  3.36722000  1.79391000
   6.92326000  3.29111000  1.72725000
  11.86667000 15.54718000 17.27166000
  11.85704000  3.42233000 17.11420000
   6.95424000 15.65860000  1.66656000
  11.82597000 15.49370000  1.76059000
   6.98017000  3.42089000 17.20181000
  17.06911000  7.07550000 15.51428000
   1.75266000 12.02753000  3.34968000
   1.75017000  7.00384000  3.38466000
  17.13779000 11.98611000 15.63981000
  17.05584000 11.86901000  3.44077000
   1.54077000  6.82674000 15.85780000
   1.89718000 11.80332000 15.49162000
  17.21598000  6.99355000  3.36596000
  17.10338000 15.59535000 12.01411000
   1.73636000  3.31170000  7.00832000
   1.72637000  3.33824000 12.00039000
  17.06922000 15.53295000  7.01077000
  17.20718000  3.31793000  7.00961000
   1.88780000 15.46574000 11.86161000
   1.59694000 15.85123000  6.78822000
  17.06752000  3.41174000 11.87050000
  15.86747000  6.77745000  1.59461000
   3.42477000 11.84903000 17.12225000
   3.29255000  6.99975000 17.23791000
  15.44410000 11.77855000  1.89509000
   3.33023000 12.00463000  1.76564000
  15.50051000  7.04924000 17.10983000
  15.56392000 11.96106000 17.22724000
   3.31911000  6.98740000  1.79172000
   6.98475000 17.26621000  3.22212000
  11.80438000  1.86870000 15.50781000
   6.83428000  1.69418000 15.78580000
  11.85248000 17.12269000  3.29283000
  11.85052000 17.16546000 15.72810000
   6.99043000  1.77393000  3.36880000
  11.98655000  1.76300000  3.35109000
   6.95694000 17.20250000 15.74112000
   0.00390000 18.89788000  9.58386000
   9.49966000  0.03163000  0.04072000
   0.01482000  9.57118000  0.04914000
   9.40395000 14.56364000  0.05999000
 


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


 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   193617. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41932. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      49431. kBytes
 
     INWAV:  cpu time    5.5192: real time    5.7765
 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          841 (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    0.0134: real time    0.0134


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


    POTLOK:  cpu time    0.7132: real time    0.7136
    SETDIJ:  cpu time    0.0410: real time    0.0410
    TRIAL :  cpu time   10.0950: real time   10.1006
    CORREC:  cpu time    3.5083: real time    3.5094
    CHARGE:  cpu time    0.9664: real time    0.9667
    --------------------------------------------
      LOOP:  cpu time   15.3412: real time   15.3486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601529E+04  (-0.8183248E-09)
 number of electron     883.0000051 magnetization       3.0000003
 augmentation part       45.1342263 magnetization       1.7799806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       551.34447870
  Ewald energy   TEWEN  =     52638.64370907
  -Hartree energ DENC   =    -89675.48303697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2736.21938153
  PAW double counting   =     85548.99894757   -85481.70704156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10644.83343419
  atomic energy  EATOM  =     42725.28793621
  ---------------------------------------------------
  free energy    TOTEN  =     -1601.52905963 eV

  energy without entropy =    -1601.52905963  energy(sigma->0) =    -1601.52905963


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




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


    POTLOK:  cpu time    0.8542: real time    0.8544
    SETDIJ:  cpu time    0.0408: real time    0.0408
    TRIAL :  cpu time   10.0708: real time   10.0731
    CORREC:  cpu time    3.5111: real time    3.5120
    CHARGE:  cpu time    0.9523: real time    0.9525
    --------------------------------------------
      LOOP:  cpu time   15.4297: real time   15.4336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2743036E-08  (-0.4681151E-09)
 number of electron     883.0000051 magnetization       3.0000003
 augmentation part       45.1342254 magnetization       1.7799806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       551.34447870
  Ewald energy   TEWEN  =     52638.64370907
  -Hartree energ DENC   =    -89675.48237986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2736.21935886
  PAW double counting   =     85548.99964166   -85481.70763539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -10644.83416887
  atomic energy  EATOM  =     42725.28793621
  ---------------------------------------------------
  free energy    TOTEN  =     -1601.52905963 eV

  energy without entropy =    -1601.52905963  energy(sigma->0) =    -1601.52905963


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


  average scaling for gradient   0.9548


 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 -53.9178       2 -54.0781       3 -53.8691       4 -44.2726       5 -44.1077
       6 -44.2040       7 -44.2380       8 -44.0750       9 -44.4549      10 -44.0871
      11 -44.2363      12 -44.0466      13 -44.0784      14 -44.2936      15 -78.3083
      16 -40.0084      17 -40.1507      18 -40.0958      19 -39.7622      20 -39.9101
      21 -40.1674      22 -40.0178      23 -40.0595      24 -40.0433      25 -40.1237
      26 -40.1062      27 -39.8307      28 -39.9412      29 -40.1403      30 -40.0549
      31 -40.1686      32 -40.0106      33 -39.9907      34 -40.1071      35 -39.7558
      36 -39.8830      37 -40.2068      38 -39.9427      39 -40.1159      40 -38.1405
      41 -38.4469      42 -38.4429      43 -38.3700      44 -56.9594      45 -57.1219
      46 -57.0487      47 -56.7201      48 -56.9004      49 -57.1100      50 -56.9597
      51 -57.0185      52 -56.9840      53 -57.0800      54 -57.0546      55 -56.7807
      56 -56.9208      57 -57.0877      58 -57.0052      59 -57.1251      60 -56.9543
      61 -56.9982      62 -57.0527      63 -56.7244      64 -56.9152      65 -57.1488
      66 -56.9333      67 -57.0798      68 -58.6214      69 -58.2506      70 -58.3765
      71 -58.0974      72 -58.2040      73 -58.5611      74 -58.1960      75 -58.5597
      76 -58.6573      77 -58.2499      78 -58.4396      79 -58.2608      80 -58.2105
      81 -58.5174      82 -58.3160      83 -58.7023      84 -58.5828      85 -58.1617
      86 -58.3552      87 -58.0530      88 -58.1635      89 -58.5668      90 -58.1547
      91 -58.5609      92 -57.4295      93 -57.4774      94 -57.4514      95 -57.1496
      96 -57.3230      97 -57.5021      98 -57.3171      99 -57.4759     100 -57.4142
     101 -57.4409     102 -57.4637     103 -57.1710     104 -57.3173     105 -57.4651
     106 -57.3518     107 -57.5615     108 -57.3974     109 -57.3697     110 -57.4479
     111 -57.1119     112 -57.3077     113 -57.5373     114 -57.2910     115 -57.5035
     116 -54.7512     117 -73.6094     118 -73.2004     119 -73.3206     120 -73.0902
     121 -73.1713     122 -73.5059     123 -73.1939     124 -73.5043     125 -73.9954
     126 -73.2180     127 -73.3964     128 -73.6952     129 -73.2010     130 -73.8250
     131 -73.7180     132 -73.6798     133 -73.5821     134 -73.1211     135 -73.2904
     136 -73.0671     137 -73.1467     138 -73.4968     139 -73.1535     140 -73.5088
     141 -73.1123     142 -73.3190     143 -73.1979     144 -73.6228     145 -73.5174
     146 -73.2030     147 -73.5108     148 -73.1775     149 -73.4979     150 -73.1324
     151 -73.5127     152 -73.1566     153 -73.1154     154 -73.5858     155 -73.0630
     156 -73.2913     157 -73.4994     158 -73.2134     159 -73.6740     160 -73.3328
     161 -73.3245     162 -73.3939     163 -73.2089     164 -73.6845     165 -72.4574
     166 -72.0794     167 -72.1928     168 -71.9387     169 -72.0402     170 -72.4057
     171 -72.0371     172 -72.3750     173 -72.4582     174 -72.0831     175 -72.2721
     176 -72.0868     177 -72.0547     178 -72.3205     179 -72.1237     180 -72.5312
     181 -72.4285     182 -71.9973     183 -72.1693     184 -71.9092     185 -72.0091
     186 -72.4101     187 -72.0007     188 -72.3814     189 -71.9314     190 -72.1942
     191 -72.0788     192 -72.4548     193 -72.3862     194 -72.0325     195 -72.3950
     196 -72.0371     197 -72.4065     198 -71.9885     199 -72.3867     200 -71.9987
     201 -71.9866     202 -72.4299     203 -71.9024     204 -72.1699     205 -72.3769
     206 -72.0559     207 -72.5630     208 -72.2028     209 -72.1648     210 -72.2573
     211 -72.0800     212 -72.5535     213 -99.4800     214 -99.4736     215 -99.4053
     216 -77.4764
 
 
 
 E-fermi :  -2.6125     XC(G=0):  -3.8702     alpha+bet : -2.9114


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.8580      1.00000
      2     -52.8521      1.00000
      3     -52.4018      1.00000
      4     -28.2670      1.00000
      5     -28.2618      1.00000
      6     -28.2487      1.00000
      7     -28.1165      1.00000
      8     -28.1024      1.00000
      9     -28.0793      1.00000
     10     -28.0693      1.00000
     11     -28.0544      1.00000
     12     -28.0309      1.00000
     13     -26.7369      1.00000
     14     -26.7192      1.00000
     15     -26.6037      1.00000
     16     -26.6016      1.00000
     17     -26.5863      1.00000
     18     -26.5674      1.00000
     19     -26.5670      1.00000
     20     -26.5557      1.00000
     21     -26.5257      1.00000
     22     -26.4487      1.00000
     23     -26.4200      1.00000
     24     -26.3852      1.00000
     25     -26.3809      1.00000
     26     -26.3566      1.00000
     27     -26.2690      1.00000
     28     -26.2652      1.00000
     29     -26.2424      1.00000
     30     -26.2172      1.00000
     31     -26.1945      1.00000
     32     -26.1886      1.00000
     33     -26.1786      1.00000
     34     -26.1689      1.00000
     35     -26.1040      1.00000
     36     -26.1005      1.00000
     37     -21.7817      1.00000
     38     -21.7217      1.00000
     39     -21.6328      1.00000
     40     -21.6322      1.00000
     41     -21.6072      1.00000
     42     -21.5650      1.00000
     43     -21.5587      1.00000
     44     -21.5482      1.00000
     45     -21.5272      1.00000
     46     -21.4799      1.00000
     47     -21.4343      1.00000
     48     -21.4181      1.00000
     49     -21.3604      1.00000
     50     -21.3354      1.00000
     51     -21.2821      1.00000
     52     -21.2801      1.00000
     53     -21.2439      1.00000
     54     -21.2291      1.00000
     55     -21.2186      1.00000
     56     -21.2100      1.00000
     57     -21.1982      1.00000
     58     -21.1711      1.00000
     59     -21.1052      1.00000
     60     -21.1031      1.00000
     61     -20.4355      1.00000
     62     -20.3698      1.00000
     63     -20.3128      1.00000
     64     -20.2898      1.00000
     65     -20.2520      1.00000
     66     -20.2423      1.00000
     67     -20.2405      1.00000
     68     -20.0510      1.00000
     69     -20.0087      1.00000
     70     -19.9980      1.00000
     71     -19.9441      1.00000
     72     -19.9011      1.00000
     73     -19.8126      1.00000
     74     -19.7980      1.00000
     75     -19.7952      1.00000
     76     -19.7800      1.00000
     77     -19.7785      1.00000
     78     -19.6989      1.00000
     79     -19.6921      1.00000
     80     -19.6389      1.00000
     81     -19.5651      1.00000
     82     -19.5596      1.00000
     83     -19.5363      1.00000
     84     -19.5121      1.00000
     85     -19.4294      1.00000
     86     -19.3297      1.00000
     87     -19.1820      1.00000
     88     -19.1402      1.00000
     89     -19.0040      1.00000
     90     -18.9576      1.00000
     91     -18.9246      1.00000
     92     -18.8813      1.00000
     93     -18.8456      1.00000
     94     -18.8294      1.00000
     95     -18.8036      1.00000
     96     -18.6478      1.00000
     97     -17.1778      1.00000
     98     -17.1192      1.00000
     99     -17.1083      1.00000
    100     -17.0761      1.00000
    101     -17.0713      1.00000
    102     -17.0382      1.00000
    103     -17.0319      1.00000
    104     -16.9977      1.00000
    105     -16.9861      1.00000
    106     -16.9849      1.00000
    107     -16.9732      1.00000
    108     -16.9130      1.00000
    109     -16.9103      1.00000
    110     -16.8766      1.00000
    111     -16.7703      1.00000
    112     -16.7199      1.00000
    113     -14.7877      1.00000
    114     -14.7826      1.00000
    115     -14.7271      1.00000
    116     -14.7204      1.00000
    117     -14.6934      1.00000
    118     -14.6755      1.00000
    119     -14.6409      1.00000
    120     -14.6382      1.00000
    121     -14.6238      1.00000
    122     -14.6132      1.00000
    123     -14.6029      1.00000
    124     -14.5976      1.00000
    125     -14.5925      1.00000
    126     -14.5873      1.00000
    127     -14.4272      1.00000
    128     -14.4012      1.00000
    129     -14.3903      1.00000
    130     -14.3820      1.00000
    131     -14.3422      1.00000
    132     -14.2878      1.00000
    133     -14.2516      1.00000
    134     -14.2281      1.00000
    135     -14.2100      1.00000
    136     -14.1958      1.00000
    137     -14.1323      1.00000
    138     -14.0930      1.00000
    139     -14.0635      1.00000
    140     -14.0141      1.00000
    141     -13.9949      1.00000
    142     -13.9715      1.00000
    143     -13.9428      1.00000
    144     -13.8409      1.00000
    145     -13.8141      1.00000
    146     -13.7880      1.00000
    147     -13.7747      1.00000
    148     -13.7312      1.00000
    149     -13.7205      1.00000
    150     -13.7167      1.00000
    151     -13.6781      1.00000
    152     -13.6718      1.00000
    153     -13.6454      1.00000
    154     -13.6254      1.00000
    155     -13.5955      1.00000
    156     -13.5871      1.00000
    157     -13.5805      1.00000
    158     -13.5783      1.00000
    159     -13.5504      1.00000
    160     -13.4555      1.00000
    161     -13.4128      1.00000
    162     -12.6755      1.00000
    163     -12.6320      1.00000
    164     -12.5986      1.00000
    165     -12.5756      1.00000
    166     -12.5643      1.00000
    167     -12.5374      1.00000
    168     -12.4890      1.00000
    169     -12.4790      1.00000
    170     -12.4592      1.00000
    171     -12.4492      1.00000
    172     -12.4388      1.00000
    173     -12.4281      1.00000
    174     -12.4027      1.00000
    175     -12.3830      1.00000
    176     -12.2850      1.00000
    177     -12.2207      1.00000
    178     -11.7639      1.00000
    179     -11.6515      1.00000
    180     -11.6072      1.00000
    181     -11.5462      1.00000
    182     -11.4707      1.00000
    183     -11.4534      1.00000
    184     -11.4281      1.00000
    185     -11.2930      1.00000
    186     -10.7304      1.00000
    187     -10.6756      1.00000
    188     -10.6199      1.00000
    189     -10.6070      1.00000
    190     -10.5933      1.00000
    191     -10.5777      1.00000
    192     -10.5509      1.00000
    193     -10.5028      1.00000
    194     -10.4717      1.00000
    195     -10.4469      1.00000
    196     -10.4413      1.00000
    197     -10.4231      1.00000
    198     -10.4138      1.00000
    199     -10.3951      1.00000
    200     -10.3251      1.00000
    201     -10.2803      1.00000
    202     -10.2462      1.00000
    203     -10.2079      1.00000
    204     -10.1997      1.00000
    205     -10.1704      1.00000
    206     -10.1079      1.00000
    207     -10.0664      1.00000
    208     -10.0501      1.00000
    209     -10.0381      1.00000
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    560       3.3779      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -50.3714      1.00000
      2     -50.3473      1.00000
      3     -50.1577      1.00000
      4     -28.2669      1.00000
      5     -28.2617      1.00000
      6     -28.2487      1.00000
      7     -28.1165      1.00000
      8     -28.1024      1.00000
      9     -28.0793      1.00000
     10     -28.0693      1.00000
     11     -28.0544      1.00000
     12     -28.0309      1.00000
     13     -26.7359      1.00000
     14     -26.7182      1.00000
     15     -26.6037      1.00000
     16     -26.6017      1.00000
     17     -26.5841      1.00000
     18     -26.5674      1.00000
     19     -26.5670      1.00000
     20     -26.5557      1.00000
     21     -26.5257      1.00000
     22     -26.4486      1.00000
     23     -26.4188      1.00000
     24     -26.3852      1.00000
     25     -26.3795      1.00000
     26     -26.3566      1.00000
     27     -26.2690      1.00000
     28     -26.2652      1.00000
     29     -26.2424      1.00000
     30     -26.2172      1.00000
     31     -26.1945      1.00000
     32     -26.1886      1.00000
     33     -26.1786      1.00000
     34     -26.1689      1.00000
     35     -26.1040      1.00000
     36     -26.1006      1.00000
     37     -21.7761      1.00000
     38     -21.7198      1.00000
     39     -21.6328      1.00000
     40     -21.6323      1.00000
     41     -21.6014      1.00000
     42     -21.5650      1.00000
     43     -21.5587      1.00000
     44     -21.5482      1.00000
     45     -21.5273      1.00000
     46     -21.4728      1.00000
     47     -21.4342      1.00000
     48     -21.4128      1.00000
     49     -21.3604      1.00000
     50     -21.3354      1.00000
     51     -21.2820      1.00000
     52     -21.2801      1.00000
     53     -21.2438      1.00000
     54     -21.2291      1.00000
     55     -21.2187      1.00000
     56     -21.2101      1.00000
     57     -21.1982      1.00000
     58     -21.1711      1.00000
     59     -21.1053      1.00000
     60     -21.1031      1.00000
     61     -20.4354      1.00000
     62     -20.3697      1.00000
     63     -20.3103      1.00000
     64     -20.2890      1.00000
     65     -20.2489      1.00000
     66     -20.2417      1.00000
     67     -20.2401      1.00000
     68     -20.0154      1.00000
     69     -20.0041      1.00000
     70     -19.9480      1.00000
     71     -19.9123      1.00000
     72     -19.8128      1.00000
     73     -19.7988      1.00000
     74     -19.7950      1.00000
     75     -19.7796      1.00000
     76     -19.7784      1.00000
     77     -19.6989      1.00000
     78     -19.6922      1.00000
     79     -19.6399      1.00000
     80     -19.5654      1.00000
     81     -19.5593      1.00000
     82     -19.5361      1.00000
     83     -19.5121      1.00000
     84     -19.4294      1.00000
     85     -19.3334      1.00000
     86     -19.1872      1.00000
     87     -19.1413      1.00000
     88     -19.0352      1.00000
     89     -19.0028      1.00000
     90     -18.9553      1.00000
     91     -18.9244      1.00000
     92     -18.8806      1.00000
     93     -18.8447      1.00000
     94     -18.8292      1.00000
     95     -18.8031      1.00000
     96     -18.6467      1.00000
     97     -17.1778      1.00000
     98     -17.1192      1.00000
     99     -17.1083      1.00000
    100     -17.0761      1.00000
    101     -17.0703      1.00000
    102     -17.0382      1.00000
    103     -17.0319      1.00000
    104     -16.9969      1.00000
    105     -16.9859      1.00000
    106     -16.9842      1.00000
    107     -16.9727      1.00000
    108     -16.9122      1.00000
    109     -16.9103      1.00000
    110     -16.8762      1.00000
    111     -16.7690      1.00000
    112     -16.7193      1.00000
    113     -14.7876      1.00000
    114     -14.7825      1.00000
    115     -14.7268      1.00000
    116     -14.7203      1.00000
    117     -14.6911      1.00000
    118     -14.6732      1.00000
    119     -14.6399      1.00000
    120     -14.6376      1.00000
    121     -14.6223      1.00000
    122     -14.6120      1.00000
    123     -14.6012      1.00000
    124     -14.5972      1.00000
    125     -14.5918      1.00000
    126     -14.5870      1.00000
    127     -14.4272      1.00000
    128     -14.3985      1.00000
    129     -14.3884      1.00000
    130     -14.3818      1.00000
    131     -14.3410      1.00000
    132     -14.2871      1.00000
    133     -14.2510      1.00000
    134     -14.2281      1.00000
    135     -14.2096      1.00000
    136     -14.1953      1.00000
    137     -14.1311      1.00000
    138     -14.0897      1.00000
    139     -14.0627      1.00000
    140     -14.0124      1.00000
    141     -13.9934      1.00000
    142     -13.9705      1.00000
    143     -13.9421      1.00000
    144     -13.8407      1.00000
    145     -13.8132      1.00000
    146     -13.7844      1.00000
    147     -13.7734      1.00000
    148     -13.7305      1.00000
    149     -13.7184      1.00000
    150     -13.7156      1.00000
    151     -13.6768      1.00000
    152     -13.6707      1.00000
    153     -13.6449      1.00000
    154     -13.6246      1.00000
    155     -13.5950      1.00000
    156     -13.5869      1.00000
    157     -13.5802      1.00000
    158     -13.5779      1.00000
    159     -13.5501      1.00000
    160     -13.4537      1.00000
    161     -13.4123      1.00000
    162     -12.6751      1.00000
    163     -12.6316      1.00000
    164     -12.5984      1.00000
    165     -12.5746      1.00000
    166     -12.5637      1.00000
    167     -12.5345      1.00000
    168     -12.4885      1.00000
    169     -12.4786      1.00000
    170     -12.4584      1.00000
    171     -12.4485      1.00000
    172     -12.4387      1.00000
    173     -12.4270      1.00000
    174     -12.4025      1.00000
    175     -12.3823      1.00000
    176     -12.2837      1.00000
    177     -12.2194      1.00000
    178     -11.7620      1.00000
    179     -11.6510      1.00000
    180     -11.6037      1.00000
    181     -11.5442      1.00000
    182     -11.4700      1.00000
    183     -11.4521      1.00000
    184     -11.4271      1.00000
    185     -11.2897      1.00000
    186     -10.7188      1.00000
    187     -10.6454      1.00000
    188     -10.6160      1.00000
    189     -10.6042      1.00000
    190     -10.5890      1.00000
    191     -10.5720      1.00000
    192     -10.5507      1.00000
    193     -10.5004      1.00000
    194     -10.4696      1.00000
    195     -10.4436      1.00000
    196     -10.4402      1.00000
    197     -10.4170      1.00000
    198     -10.4109      1.00000
    199     -10.3949      1.00000
    200     -10.3176      1.00000
    201     -10.2736      1.00000
    202     -10.2419      1.00000
    203     -10.2063      1.00000
    204     -10.1978      1.00000
    205     -10.1687      1.00000
    206     -10.0983      1.00000
    207     -10.0653      1.00000
    208     -10.0464      1.00000
    209     -10.0298      1.00000
    210     -10.0068      1.00000
    211      -9.9785      1.00000
    212      -9.9659      1.00000
    213      -9.9474      1.00000
    214      -9.9305      1.00000
    215      -9.9179      1.00000
    216      -9.9119      1.00000
    217      -9.8960      1.00000
    218      -9.8902      1.00000
    219      -9.8746      1.00000
    220      -9.8655      1.00000
    221      -9.8541      1.00000
    222      -9.8257      1.00000
    223      -9.8201      1.00000
    224      -9.8091      1.00000
    225      -9.7924      1.00000
    226      -9.7799      1.00000
    227      -9.7522      1.00000
    228      -9.7323      1.00000
    229      -9.7160      1.00000
    230      -9.7000      1.00000
    231      -9.6878      1.00000
    232      -9.6297      1.00000
    233      -9.5888      1.00000
    234      -9.4608      1.00000
    235      -9.3904      1.00000
    236      -9.3422      1.00000
    237      -9.3040      1.00000
    238      -9.2949      1.00000
    239      -9.2902      1.00000
    240      -9.2563      1.00000
    241      -9.2427      1.00000
    242      -9.2248      1.00000
    243      -9.2133      1.00000
    244      -9.1745      1.00000
    245      -9.0423      1.00000
    246      -8.6997      1.00000
    247      -8.6911      1.00000
    248      -8.6060      1.00000
    249      -8.5948      1.00000
    250      -8.5620      1.00000
    251      -8.5546      1.00000
    252      -8.4432      1.00000
    253      -8.4125      1.00000
    254      -8.4068      1.00000
    255      -8.2865      1.00000
    256      -8.2425      1.00000
    257      -8.2178      1.00000
    258      -8.1103      1.00000
    259      -8.0884      1.00000
    260      -8.0586      1.00000
    261      -8.0520      1.00000
    262      -8.0184      1.00000
    263      -7.9860      1.00000
    264      -7.9678      1.00000
    265      -7.9524      1.00000
    266      -7.9417      1.00000
    267      -7.9221      1.00000
    268      -7.8983      1.00000
    269      -7.8786      1.00000
    270      -7.8589      1.00000
    271      -7.8277      1.00000
    272      -7.8003      1.00000
    273      -7.7901      1.00000
    274      -7.7642      1.00000
    275      -7.7407      1.00000
    276      -7.7071      1.00000
    277      -7.6443      1.00000
    278      -7.6207      1.00000
    279      -7.6182      1.00000
    280      -7.6061      1.00000
    281      -7.5773      1.00000
    282      -7.5587      1.00000
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    284      -7.3713      1.00000
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    290      -7.2298      1.00000
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    292      -7.1228      1.00000
    293      -7.1090      1.00000
    294      -7.0826      1.00000
    295      -7.0560      1.00000
    296      -7.0533      1.00000
    297      -6.9976      1.00000
    298      -6.9853      1.00000
    299      -6.9558      1.00000
    300      -6.9468      1.00000
    301      -6.9228      1.00000
    302      -6.8873      1.00000
    303      -6.8544      1.00000
    304      -6.8390      1.00000
    305      -6.8220      1.00000
    306      -6.8145      1.00000
    307      -6.7865      1.00000
    308      -6.7762      1.00000
    309      -6.7629      1.00000
    310      -6.7555      1.00000
    311      -6.7319      1.00000
    312      -6.7096      1.00000
    313      -6.6666      1.00000
    314      -6.6372      1.00000
    315      -6.6125      1.00000
    316      -6.5879      1.00000
    317      -6.5783      1.00000
    318      -6.5725      1.00000
    319      -6.5243      1.00000
    320      -6.5040      1.00000
    321      -6.4817      1.00000
    322      -6.4579      1.00000
    323      -6.4526      1.00000
    324      -6.4226      1.00000
    325      -6.4125      1.00000
    326      -6.4085      1.00000
    327      -6.3698      1.00000
    328      -6.3409      1.00000
    329      -6.3258      1.00000
    330      -6.3178      1.00000
    331      -6.3018      1.00000
    332      -6.2817      1.00000
    333      -6.2720      1.00000
    334      -6.2656      1.00000
    335      -6.2603      1.00000
    336      -6.2549      1.00000
    337      -6.2489      1.00000
    338      -6.2216      1.00000
    339      -6.2115      1.00000
    340      -6.1996      1.00000
    341      -6.1945      1.00000
    342      -6.1736      1.00000
    343      -6.1660      1.00000
    344      -6.1407      1.00000
    345      -6.1293      1.00000
    346      -6.1150      1.00000
    347      -6.0570      1.00000
    348      -6.0286      1.00000
    349      -6.0238      1.00000
    350      -6.0123      1.00000
    351      -5.9772      1.00000
    352      -5.9612      1.00000
    353      -5.9549      1.00000
    354      -5.9331      1.00000
    355      -5.9242      1.00000
    356      -5.9117      1.00000
    357      -5.9030      1.00000
    358      -5.8834      1.00000
    359      -5.8786      1.00000
    360      -5.8779      1.00000
    361      -5.8589      1.00000
    362      -5.8110      1.00000
    363      -5.7888      1.00000
    364      -5.7780      1.00000
    365      -5.7595      1.00000
    366      -5.7438      1.00000
    367      -5.7300      1.00000
    368      -5.6616      1.00000
    369      -5.6542      1.00000
    370      -5.6302      1.00000
    371      -5.5972      1.00000
    372      -5.5689      1.00000
    373      -5.5471      1.00000
    374      -5.5359      1.00000
    375      -5.5076      1.00000
    376      -5.4580      1.00000
    377      -5.4386      1.00000
    378      -5.4011      1.00000
    379      -5.3899      1.00000
    380      -5.3888      1.00000
    381      -5.3612      1.00000
    382      -5.3506      1.00000
    383      -5.3307      1.00000
    384      -5.3161      1.00000
    385      -5.3049      1.00000
    386      -5.2630      1.00000
    387      -5.2454      1.00000
    388      -5.2362      1.00000
    389      -5.2203      1.00000
    390      -5.1931      1.00000
    391      -5.1865      1.00000
    392      -5.1542      1.00000
    393      -5.1257      1.00000
    394      -5.1062      1.00000
    395      -5.0957      1.00000
    396      -5.0912      1.00000
    397      -5.0668      1.00000
    398      -5.0570      1.00000
    399      -5.0512      1.00000
    400      -5.0263      1.00000
    401      -5.0141      1.00000
    402      -4.9980      1.00000
    403      -4.9814      1.00000
    404      -4.9753      1.00000
    405      -4.9343      1.00000
    406      -4.9174      1.00000
    407      -4.9147      1.00000
    408      -4.9049      1.00000
    409      -4.8705      1.00000
    410      -4.8664      1.00000
    411      -4.8545      1.00000
    412      -4.8398      1.00000
    413      -4.8349      1.00000
    414      -4.8200      1.00000
    415      -4.7994      1.00000
    416      -4.7680      1.00000
    417      -4.7611      1.00000
    418      -4.7133      1.00000
    419      -4.7075      1.00000
    420      -4.6492      1.00000
    421      -4.5982      1.00000
    422      -4.5584      1.00000
    423      -4.5457      1.00000
    424      -4.4666      1.00000
    425      -4.1896      1.00000
    426      -4.1423      1.00000
    427      -4.1058      1.00000
    428      -4.0602      1.00000
    429      -4.0471      1.00000
    430      -3.9748      1.00000
    431      -3.9574      1.00000
    432      -3.9523      1.00000
    433      -3.9447      1.00000
    434      -3.9369      1.00000
    435      -3.9010      1.00000
    436      -3.8345      1.00000
    437      -3.8311      1.00000
    438      -3.8120      1.00000
    439      -3.6931      1.00000
    440      -3.6618      1.00000
    441      -2.4389      0.00000
    442      -0.9086      0.00000
    443      -0.8657      0.00000
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    457      -0.2262      0.00000
    458      -0.2171      0.00000
    459      -0.1978      0.00000
    460      -0.1757      0.00000
    461      -0.1386      0.00000
    462      -0.1254      0.00000
    463      -0.1064      0.00000
    464      -0.1002      0.00000
    465      -0.0844      0.00000
    466      -0.0270      0.00000
    467      -0.0104      0.00000
    468       0.0048      0.00000
    469       0.0415      0.00000
    470       0.0705      0.00000
    471       0.0744      0.00000
    472       0.1118      0.00000
    473       0.1540      0.00000
    474       0.1798      0.00000
    475       0.2247      0.00000
    476       0.2515      0.00000
    477       0.3007      0.00000
    478       0.3387      0.00000
    479       0.3989      0.00000
    480       0.4115      0.00000
    481       0.4490      0.00000
    482       0.4876      0.00000
    483       0.5259      0.00000
    484       0.5858      0.00000
    485       0.5995      0.00000
    486       0.6611      0.00000
    487       0.7209      0.00000
    488       0.7703      0.00000
    489       0.8837      0.00000
    490       0.9820      0.00000
    491       1.0436      0.00000
    492       1.0995      0.00000
    493       1.1737      0.00000
    494       1.1870      0.00000
    495       1.2111      0.00000
    496       1.2124      0.00000
    497       1.3095      0.00000
    498       1.3473      0.00000
    499       1.3820      0.00000
    500       1.3991      0.00000
    501       1.4153      0.00000
    502       1.4538      0.00000
    503       1.4688      0.00000
    504       1.5044      0.00000
    505       1.5111      0.00000
    506       1.5921      0.00000
    507       1.6542      0.00000
    508       1.8529      0.00000
    509       1.8923      0.00000
    510       1.9364      0.00000
    511       1.9529      0.00000
    512       2.0705      0.00000
    513       2.1176      0.00000
    514       2.2610      0.00000
    515       2.3381      0.00000
    516       2.3447      0.00000
    517       2.3670      0.00000
    518       2.3875      0.00000
    519       2.4266      0.00000
    520       2.4348      0.00000
    521       2.4730      0.00000
    522       2.4898      0.00000
    523       2.5049      0.00000
    524       2.5159      0.00000
    525       2.5935      0.00000
    526       2.6240      0.00000
    527       2.6841      0.00000
    528       2.6979      0.00000
    529       2.8201      0.00000
    530       2.8267      0.00000
    531       2.8321      0.00000
    532       2.8751      0.00000
    533       2.9148      0.00000
    534       2.9288      0.00000
    535       2.9653      0.00000
    536       2.9959      0.00000
    537       3.0102      0.00000
    538       3.0404      0.00000
    539       3.0468      0.00000
    540       3.0584      0.00000
    541       3.0750      0.00000
    542       3.0847      0.00000
    543       3.1097      0.00000
    544       3.1168      0.00000
    545       3.1348      0.00000
    546       3.1469      0.00000
    547       3.1592      0.00000
    548       3.1722      0.00000
    549       3.1869      0.00000
    550       3.2096      0.00000
    551       3.2151      0.00000
    552       3.2433      0.00000
    553       3.2549      0.00000
    554       3.2887      0.00000
    555       3.3043      0.00000
    556       3.3125      0.00000
    557       3.3275      0.00000
    558       3.3469      0.00000
    559       3.3651      0.00000
    560       3.3922      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
-30.461   0.001  -0.007   5.047  -0.000   0.003   0.005   0.017
  0.001 -30.466   0.001  -0.000   5.049  -0.000  -0.019  -0.061
 -0.007   0.001 -30.463   0.003  -0.000   5.048   0.004   0.012
  5.047  -0.000   0.003   5.678   0.000  -0.000  -0.000   0.000
 -0.000   5.049  -0.000   0.000   5.679   0.000   0.002   0.000
  0.003  -0.000   5.048  -0.000   0.000   5.678  -0.000   0.000
  0.005  -0.019   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.017  -0.061   0.012   0.000   0.000   0.000   7.111  35.158
 pseudopotential strength for first ion, spin component:           2
-30.461   0.001  -0.007   5.047  -0.000   0.003   0.005   0.017
  0.001 -30.466   0.001  -0.000   5.049  -0.000  -0.019  -0.061
 -0.007   0.001 -30.463   0.003  -0.000   5.048   0.004   0.012
  5.047  -0.000   0.003   5.678   0.000  -0.000  -0.000   0.000
 -0.000   5.049  -0.000   0.000   5.679   0.000   0.002   0.000
  0.003  -0.000   5.048  -0.000   0.000   5.678  -0.000   0.000
  0.005  -0.019   0.004  -0.000   0.002  -0.000   1.417   7.111
  0.017  -0.061   0.012   0.000   0.000   0.000   7.111  35.158
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.000   0.000  -0.005  -0.000   0.001  -0.017   0.006
 -0.000   2.000  -0.000  -0.000  -0.005  -0.000   0.062  -0.021
  0.000  -0.000   2.000   0.001  -0.000  -0.005  -0.012   0.004
 -0.005  -0.000   0.001   0.009  -0.000  -0.001  -0.009   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
 -0.017   0.062  -0.012  -0.009   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        0.025   5.963   0.000   5.988
  3        0.026   5.964   0.000   5.990
  4        0.141   0.144   0.051   0.336
  5        0.143   0.147   0.052   0.342
  6        0.142   0.147   0.052   0.341
  7        0.141   0.145   0.051   0.337
  8        0.142   0.147   0.052   0.341
  9        0.136   0.136   0.047   0.320
 10        0.143   0.149   0.053   0.345
 11        0.141   0.145   0.051   0.337
 12        0.143   0.148   0.053   0.343
 13        0.143   0.151   0.054   0.349
 14        0.142   0.149   0.054   0.344
 15        0.348   6.370   5.110  11.828
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 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   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.635   0.048   0.000   0.683
 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        0.633   0.046   0.000   0.678
 41        0.641   0.043   0.000   0.684
 42        0.641   0.043   0.000   0.684
 43        0.640   0.044   0.000   0.684
 44        0.870   1.770   0.000   2.640
 45        0.869   1.770   0.000   2.639
 46        0.869   1.770   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.870   1.769   0.000   2.639
 49        0.869   1.771   0.000   2.640
 50        0.869   1.770   0.000   2.639
 51        0.870   1.771   0.000   2.641
 52        0.867   1.766   0.000   2.633
 53        0.870   1.771   0.000   2.641
 54        0.869   1.771   0.000   2.640
 55        0.867   1.765   0.000   2.632
 56        0.870   1.769   0.000   2.639
 57        0.867   1.765   0.000   2.632
 58        0.867   1.766   0.000   2.633
 59        0.870   1.772   0.000   2.641
 60        0.869   1.771   0.000   2.640
 61        0.870   1.769   0.000   2.639
 62        0.869   1.771   0.000   2.640
 63        0.870   1.771   0.000   2.640
 64        0.870   1.768   0.000   2.638
 65        0.870   1.772   0.000   2.642
 66        0.869   1.769   0.000   2.638
 67        0.870   1.770   0.000   2.640
 68        0.873   1.759   0.000   2.632
 69        0.874   1.776   0.000   2.650
 70        0.874   1.771   0.000   2.645
 71        0.872   1.766   0.000   2.638
 72        0.872   1.768   0.000   2.640
 73        0.875   1.769   0.000   2.644
 74        0.873   1.772   0.000   2.646
 75        0.873   1.763   0.000   2.637
 76        0.873   1.759   0.000   2.632
 77        0.874   1.775   0.000   2.649
 78        0.874   1.770   0.000   2.644
 79        0.872   1.764   0.000   2.636
 80        0.874   1.772   0.000   2.646
 81        0.872   1.765   0.000   2.637
 82        0.872   1.768   0.000   2.639
 83        0.876   1.769   0.000   2.644
 84        0.875   1.764   0.000   2.639
 85        0.874   1.775   0.000   2.649
 86        0.874   1.771   0.000   2.645
 87        0.874   1.772   0.000   2.646
 88        0.874   1.773   0.000   2.647
 89        0.875   1.770   0.000   2.646
 90        0.873   1.772   0.000   2.645
 91        0.875   1.769   0.000   2.643
 92        0.859   1.781   0.000   2.641
 93        0.863   1.785   0.000   2.647
 94        0.862   1.784   0.000   2.645
 95        0.860   1.779   0.000   2.639
 96        0.860   1.779   0.000   2.640
 97        0.862   1.787   0.000   2.649
 98        0.862   1.784   0.000   2.645
 99        0.860   1.782   0.000   2.641
100        0.859   1.781   0.000   2.640
101        0.862   1.785   0.000   2.647
102        0.861   1.784   0.000   2.646
103        0.860   1.781   0.000   2.641
104        0.862   1.784   0.000   2.646
105        0.860   1.780   0.000   2.640
106        0.860   1.780   0.000   2.640
107        0.862   1.790   0.000   2.652
108        0.861   1.786   0.000   2.647
109        0.863   1.785   0.000   2.647
110        0.862   1.784   0.000   2.645
111        0.862   1.786   0.000   2.648
112        0.862   1.784   0.000   2.646
113        0.862   1.787   0.000   2.649
114        0.862   1.783   0.000   2.645
115        0.861   1.787   0.000   2.648
116        0.841   1.806   0.000   2.647
117        1.266   2.571   0.000   3.837
118        1.264   2.582   0.000   3.846
119        1.265   2.578   0.000   3.843
120        1.263   2.582   0.000   3.845
121        1.264   2.580   0.000   3.844
122        1.265   2.572   0.000   3.837
123        1.262   2.582   0.000   3.844
124        1.268   2.574   0.000   3.842
125        1.257   2.567   0.000   3.824
126        1.263   2.584   0.000   3.847
127        1.265   2.575   0.000   3.840
128        1.252   2.578   0.000   3.830
129        1.264   2.582   0.000   3.846
130        1.255   2.569   0.000   3.824
131        1.252   2.579   0.000   3.830
132        1.268   2.574   0.000   3.842
133        1.266   2.572   0.000   3.838
134        1.263   2.582   0.000   3.846
135        1.265   2.578   0.000   3.843
136        1.263   2.585   0.000   3.847
137        1.264   2.581   0.000   3.844
138        1.265   2.573   0.000   3.838
139        1.262   2.582   0.000   3.844
140        1.268   2.574   0.000   3.842
141        1.262   2.579   0.000   3.840
142        1.265   2.579   0.000   3.844
143        1.264   2.584   0.000   3.847
144        1.265   2.567   0.000   3.831
145        1.268   2.578   0.000   3.846
146        1.261   2.578   0.000   3.839
147        1.264   2.566   0.000   3.830
148        1.264   2.582   0.000   3.845
149        1.265   2.573   0.000   3.838
150        1.264   2.581   0.000   3.845
151        1.268   2.576   0.000   3.844
152        1.262   2.583   0.000   3.846
153        1.264   2.583   0.000   3.847
154        1.266   2.574   0.000   3.840
155        1.263   2.586   0.000   3.849
156        1.265   2.578   0.000   3.844
157        1.267   2.573   0.000   3.841
158        1.262   2.585   0.000   3.847
159        1.265   2.576   0.000   3.841
160        1.266   2.579   0.000   3.845
161        1.264   2.582   0.000   3.846
162        1.266   2.579   0.000   3.844
163        1.264   2.582   0.000   3.846
164        1.265   2.573   0.000   3.838
165        1.280   2.559   0.000   3.839
166        1.279   2.567   0.000   3.845
167        1.279   2.565   0.000   3.843
168        1.278   2.564   0.000   3.842
169        1.278   2.566   0.000   3.845
170        1.279   2.560   0.000   3.839
171        1.279   2.564   0.000   3.843
172        1.280   2.563   0.000   3.843
173        1.282   2.556   0.000   3.838
174        1.279   2.567   0.000   3.845
175        1.278   2.564   0.000   3.842
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.280   2.559   0.000   3.839
179        1.280   2.561   0.000   3.842
180        1.281   2.562   0.000   3.843
181        1.280   2.560   0.000   3.840
182        1.278   2.566   0.000   3.845
183        1.278   2.565   0.000   3.843
184        1.278   2.565   0.000   3.844
185        1.279   2.567   0.000   3.845
186        1.279   2.561   0.000   3.840
187        1.278   2.564   0.000   3.843
188        1.280   2.564   0.000   3.844
189        1.278   2.562   0.000   3.840
190        1.279   2.566   0.000   3.844
191        1.279   2.567   0.000   3.846
192        1.280   2.556   0.000   3.836
193        1.281   2.565   0.000   3.845
194        1.278   2.562   0.000   3.840
195        1.278   2.557   0.000   3.836
196        1.279   2.567   0.000   3.846
197        1.279   2.560   0.000   3.839
198        1.279   2.567   0.000   3.846
199        1.281   2.565   0.000   3.845
200        1.279   2.565   0.000   3.844
201        1.279   2.567   0.000   3.846
202        1.280   2.560   0.000   3.840
203        1.279   2.566   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.280   2.564   0.000   3.844
206        1.279   2.565   0.000   3.843
207        1.279   2.561   0.000   3.840
208        1.280   2.566   0.000   3.846
209        1.280   2.565   0.000   3.845
210        1.279   2.565   0.000   3.844
211        1.279   2.566   0.000   3.845
212        1.280   2.558   0.000   3.838
213        1.590   3.625   0.000   5.215
214        1.591   3.618   0.000   5.210
215        1.590   3.626   0.000   5.217
216        1.606   3.270   0.000   4.875
------------------------------------------------
tot      211.596 417.643   5.680 634.920
 


 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   2.170   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   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000   0.000   0.000  -0.000
 44        0.000   0.001   0.000   0.002
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.002   0.000   0.002
 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   0.001
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.001   0.000   0.001
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.001   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000   0.003   0.000   0.002
 80        0.000   0.000   0.000   0.000
 81       -0.000   0.002   0.000   0.001
 82       -0.000   0.003   0.000   0.002
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.001   0.000  -0.001
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.001   0.000  -0.001
 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   0.001   0.000   0.001
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119       -0.000   0.000   0.000   0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.000  -0.000   0.000  -0.000
122       -0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125       -0.001  -0.010   0.000  -0.011
126       -0.000   0.000   0.000   0.000
127       -0.000   0.000   0.000   0.000
128       -0.003  -0.017   0.000  -0.020
129       -0.000   0.000   0.000   0.000
130       -0.001  -0.009   0.000  -0.010
131       -0.004  -0.018   0.000  -0.022
132       -0.000   0.000   0.000   0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.000   0.004   0.000   0.004
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160       -0.000   0.006   0.000   0.006
161       -0.000   0.006   0.000   0.006
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000   0.003   0.000   0.003
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.001   0.003   0.000   0.002
174       -0.000   0.000   0.000   0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.001   0.002   0.000   0.001
177       -0.000   0.000   0.000  -0.000
178       -0.001   0.002   0.000   0.001
179       -0.001   0.002   0.000   0.001
180       -0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200       -0.000  -0.000   0.000  -0.000
201       -0.000  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.005   0.000   0.005
206        0.000  -0.000   0.000  -0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.008   0.000   0.008
209        0.000   0.008   0.000   0.009
210        0.000  -0.000   0.000   0.000
211        0.000  -0.000   0.000   0.000
212        0.000   0.006   0.000   0.006
213       -0.000  -0.000   0.000  -0.000
214        0.000  -0.002   0.000  -0.002
215        0.000   0.000   0.000   0.000
216        0.006   0.519   0.000   0.525
------------------------------------------------
tot        0.002   0.545   2.170   2.716
 
    FORLOC:  cpu time    0.2534: real time    0.2535
    FORNL :  cpu time   13.6411: real time   13.6432
    STRESS:  cpu time   18.5877: real time   18.5908
    FORCOR:  cpu time    0.8608: real time    0.8611
    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)  -14.61921

 E6    (eV) :    -9.9919
 E8    (eV) :    -4.6273
 % E8        : 31.65
    FORVDW:  cpu time    1.7761: real time    1.7765

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   551.34448   551.34448   551.34448
  Ewald   21759.41277 18368.56478 12510.35004  -997.91748   385.26575   332.05522
  Hartree 34086.72828 30598.48505 24990.26864  -960.20013   255.90434   245.03180
  E(xc)   -3602.74082 -3602.34265 -3602.94623     0.11786     0.71976     0.44144
  Local  -66838.40422-59956.65461-48494.57633  1960.60726  -630.33615  -571.08642
  n-local -1287.42351 -1287.59475 -1285.35867    -0.54515    -2.78783    -2.34579
  augment   233.67808   237.93663   233.29481    -0.35831    -0.00100     0.06599
  Kinetic 15096.77297 15095.06423 15096.22024    -2.53072    -9.14433    -3.45131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -6.63304    -6.53451    -6.48232    -0.03109    -0.00105     0.00394
  -------------------------------------------------------------------------------------
  Total      -7.26502    -1.73135    -7.88534    -0.85776    -0.38051     0.71488
  in kB      -1.72195    -0.41036    -1.86898    -0.20331    -0.09019     0.16944
  external pressure =       -1.33 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
 -----------------------------------------------------------------------------------------------
   -.214E+02 -.205E+02 0.298E+03   0.205E+02 0.192E+02 -.293E+03   0.888E+00 0.128E+01 -.468E+01
   0.391E+03 -.726E+02 -.237E+02   -.386E+03 0.727E+02 0.214E+02   -.505E+01 -.104E+00 0.226E+01
   -.276E+02 0.318E+03 -.149E+02   0.264E+02 -.313E+03 0.140E+02   0.121E+01 -.483E+01 0.883E+00
   0.111E+03 -.381E+01 -.143E+02   -.110E+03 0.368E+01 0.150E+02   -.152E+01 0.163E+00 -.740E+00
   -.110E+03 -.180E+01 -.129E+02   0.109E+03 0.180E+01 0.131E+02   0.147E+01 0.366E-02 -.204E+00
   -.127E+02 -.127E+03 -.375E+01   0.130E+02 0.126E+03 0.379E+01   -.370E+00 0.155E+01 -.398E-01
   -.542E+01 -.135E+02 0.116E+03   0.531E+01 0.141E+02 -.115E+03   0.129E+00 -.717E+00 -.155E+01
   -.380E+01 -.107E+02 -.115E+03   0.385E+01 0.109E+02 0.114E+03   -.673E-01 -.231E+00 0.147E+01
   -.310E+01 0.115E+03 -.145E+02   0.303E+01 -.114E+03 0.152E+02   0.890E-01 -.158E+01 -.825E+00
   -.201E+01 -.111E+03 -.126E+02   0.203E+01 0.110E+03 0.128E+02   -.309E-01 0.148E+01 -.203E+00
   0.105E+03 -.704E+01 -.364E+01   -.104E+03 0.773E+01 0.353E+01   -.162E+01 -.827E+00 0.142E+00
   -.109E+03 -.835E+01 -.267E+01   0.108E+03 0.859E+01 0.272E+01   0.152E+01 -.274E+00 -.638E-01
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   -.115E+03 0.231E+02 0.245E+03   0.133E+03 -.449E+02 -.246E+03   -.186E+02 0.219E+02 0.995E+00
   0.378E+02 -.153E+03 -.284E+03   -.563E+02 0.176E+03 0.285E+03   0.186E+02 -.227E+02 -.592E+00
   0.347E+02 -.148E+03 0.290E+03   -.538E+02 0.170E+03 -.291E+03   0.192E+02 -.214E+02 0.108E+01
   -.129E+03 0.251E+02 -.255E+03   0.149E+03 -.457E+02 0.258E+03   -.201E+02 0.206E+02 -.266E+01
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   -.606E+02 -.122E+03 0.305E+03   0.785E+02 0.145E+03 -.305E+03   -.179E+02 -.228E+02 0.366E-01
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   -.398E+03 0.480E+02 0.395E+02   0.429E+03 -.676E+02 -.511E+02   -.310E+02 0.197E+02 0.116E+02
   0.367E+03 -.793E+02 -.570E+02   -.398E+03 0.994E+02 0.682E+02   0.308E+02 -.202E+02 -.112E+02
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   -.613E+02 -.396E+03 0.574E+02   0.729E+02 0.427E+03 -.769E+02   -.116E+02 -.311E+02 0.196E+02
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   -.161E+03 0.375E+03 -.411E+02   0.173E+03 -.409E+03 0.223E+02   -.112E+02 0.337E+02 0.188E+02
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   -.484E+02 0.433E+02 0.437E+03   0.674E+02 -.541E+02 -.469E+03   -.191E+02 0.108E+02 0.320E+02
   0.766E+02 -.558E+02 -.383E+03   -.963E+02 0.680E+02 0.414E+03   0.197E+02 -.122E+02 -.308E+02
   0.514E+02 0.448E+02 -.410E+03   -.711E+02 -.561E+02 0.441E+03   0.197E+02 0.114E+02 -.311E+02
   -.897E+02 -.684E+02 0.391E+03   0.109E+03 0.805E+02 -.422E+03   -.192E+02 -.120E+02 0.312E+02
   -.837E+02 -.565E+02 -.391E+03   0.103E+03 0.696E+02 0.421E+03   -.198E+02 -.131E+02 -.303E+02
   0.755E+02 0.931E+02 0.378E+03   -.976E+02 -.106E+03 -.406E+03   0.222E+02 0.134E+02 0.282E+02
   0.650E+02 -.397E+02 0.408E+03   -.836E+02 0.505E+02 -.440E+03   0.186E+02 -.107E+02 0.320E+02
   -.262E+02 0.277E+02 -.439E+03   0.417E+02 -.358E+02 0.473E+03   -.155E+02 0.813E+01 -.347E+02
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   0.751E+02 -.377E+03 -.523E+02   -.953E+02 0.408E+03 0.638E+02   0.201E+02 -.308E+02 -.115E+02
   -.532E+02 0.418E+03 0.387E+02   0.726E+02 -.449E+03 -.507E+02   -.195E+02 0.311E+02 0.121E+02
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   0.655E+02 0.395E+03 -.372E+02   -.840E+02 -.427E+03 0.480E+02   0.186E+02 0.319E+02 -.108E+02
   0.770E+02 0.366E+03 0.876E+02   -.991E+02 -.393E+03 -.102E+03   0.221E+02 0.275E+02 0.146E+02
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   -.420E+03 0.323E+02 -.215E+02   0.454E+03 -.411E+02 0.373E+02   -.344E+02 0.874E+01 -.158E+02
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   -.356E+03 -.460E+02 0.629E+02   0.387E+03 0.574E+02 -.830E+02   -.310E+02 -.115E+02 0.201E+02
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   -.576E+02 0.470E+02 0.414E+03   0.682E+02 -.660E+02 -.446E+03   -.105E+02 0.190E+02 0.319E+02
   0.924E+02 0.459E+02 0.409E+03   -.106E+03 -.677E+02 -.438E+03   0.134E+02 0.218E+02 0.287E+02
   -.101E+03 -.974E+02 -.437E+03   0.113E+03 0.117E+03 0.468E+03   -.120E+02 -.196E+02 -.308E+02
   -.111E+03 -.102E+03 0.438E+03   0.123E+03 0.122E+03 -.469E+03   -.116E+02 -.198E+02 0.308E+02
   0.475E+02 0.251E+02 -.430E+03   -.581E+02 -.437E+02 0.462E+03   0.106E+02 0.187E+02 -.322E+02
   -.695E+02 0.519E+02 -.393E+03   0.817E+02 -.723E+02 0.424E+03   -.122E+02 0.203E+02 -.304E+02
   0.113E+03 -.821E+02 0.452E+03   -.126E+03 0.103E+03 -.482E+03   0.127E+02 -.210E+02 0.295E+02
   -.109E+02 -.769E+01 -.126E+03   0.110E+02 0.780E+01 0.127E+03   -.759E-01 -.121E+00 -.795E+00
   -.111E+03 -.204E+03 -.148E+02   0.112E+03 0.204E+03 0.149E+02   -.695E+00 -.288E+00 -.102E+00
   -.207E+02 -.116E+03 -.121E+02   0.208E+02 0.117E+03 0.121E+02   -.619E-01 -.806E+00 -.775E-01
   0.439E+02 0.826E+03 -.143E+02   -.453E+02 -.852E+03 0.145E+02   0.144E+01 0.258E+02 -.261E+00
 -----------------------------------------------------------------------------------------------
   0.117E+02 -.297E+02 0.119E+02   -.981E-12 -.171E-11 -.405E-12   -.117E+02 0.297E+02 -.119E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     18.51380     18.43093      6.89033        -0.004433     -0.003451      0.000702
      6.79369      0.02821     18.39564         0.000407     -0.010070      0.012021
     18.44336      6.89422     18.52107         0.002470      0.002178     -0.003971
     16.32336     18.90575      9.51720        -0.002180      0.000003     -0.000085
      2.60346      0.02047      9.54140        -0.006939     -0.000593     -0.000934
      9.51268      2.64303      0.05486         0.008525     -0.026189      0.000711
     -0.01204      9.53110     16.37624        -0.004008     -0.000148     -0.001679
      0.03126      9.52808      2.64775        -0.003240     -0.002969      0.000545
     18.89659     16.33455      9.54031        -0.000350     -0.000011      0.000448
      0.01543      2.59715      9.52562        -0.001075     -0.005341      0.000153
     16.33681      9.49417      0.03726         0.009470     -0.000191      0.002087
      2.61139      9.51106      0.07203         0.000964      0.001242     -0.000739
      9.49694      0.04680      2.57408         0.002786      0.003272      0.007889
      9.46920      0.03880     16.43454         0.000348      0.005718     -0.013497
      9.48198     16.20491      0.04288        -0.007049      0.001105     -0.000943
     16.75040     13.76744      5.15354         0.004780      0.003177      0.002324
      1.91054      5.01938     13.97594        -0.001393     -0.003740      0.004702
      1.97447      5.02895      5.07738         0.000914      0.000253     -0.003292
     16.85434     13.91967     13.93403         0.004047      0.004366      0.003491
      2.15438     13.74711     13.78444         0.003677      0.001409     -0.000889
     17.06669      4.95280      4.98936         0.002335      0.000276     -0.001499
     16.78408      5.16532     13.75299         0.000056      0.002517     -0.001638
      1.95818     14.02110      4.98556         0.004891      0.002859      0.003207
      5.13697     16.86021     13.86318         0.008139      0.003802      0.010151
     13.95956      1.95636      5.01912         0.000511      0.001950     -0.001952
      5.01711      1.96952      5.04560         0.000467      0.002623      0.003503
     13.78910     16.95719     13.97688         0.001677     -0.000640     -0.012534
     13.72630      2.12378     13.76183         0.000643      0.001760     -0.002851
      5.00642     17.07860      4.95262         0.007581      0.005647     -0.012702
     13.74044     16.86466      5.06118         0.002102     -0.002314      0.012599
      5.00459      2.01765     13.95800         0.001823      0.003632     -0.004863
     13.74755      5.16240     16.82265        -0.001661     -0.001642     -0.002962
      5.03624     13.95408      1.96876        -0.004469      0.005681     -0.003727
      5.01240      5.04139      2.01451         0.003560     -0.001010     -0.000153
     13.82103     13.87715     17.00065         0.001069     -0.002143     -0.008795
     13.73576     13.75457      2.06880        -0.000597     -0.001980      0.009965
      4.94835      5.03906     17.04195         0.006300     -0.002845     -0.001439
      5.15726     13.76501     16.88065        -0.000308      0.005169      0.000212
     13.97115      5.01441      1.98060        -0.000325      0.000094     -0.000531
     11.01137     12.77786     18.87476         0.010852      0.012713     -0.001369
     11.39547     11.23281     18.05182         0.012548     -0.003088      0.012495
     11.75832     11.42021      0.89305         0.005167     -0.010113     -0.008836
     12.71762     12.31136     18.59842         0.015991     -0.024385      0.004756
     15.86757     14.21503      4.69893         0.002626      0.000428      0.002159
      2.80579      4.58599     14.42082        -0.002391      0.003022      0.005487
      2.85754      4.58161      4.62227         0.001814      0.010342     -0.001356
     15.96283     14.35495     14.38377         0.009851     -0.006893      0.002032
      3.03613     14.19752     14.23915         0.000464     -0.004131      0.001009
     16.16232      4.52682      4.55636        -0.002095     -0.001977     -0.003335
     15.88874      4.73030     14.19535         0.000967      0.007530     -0.002479
      2.84962     14.46176      4.54028         0.001248     -0.004458      0.002918
      4.71318     15.95104     14.28862         0.005028      0.006672      0.006368
     14.41442      2.84015      4.57301         0.003037     -0.003767      0.001510
      4.57046      2.86067      4.60600         0.005824      0.001645     -0.003511
     14.23859     16.06177     14.40494         0.001942     -0.000395      0.007223
     14.16694      3.01939     14.19841        -0.004244     -0.001750      0.003188
      4.56466     16.18228      4.51797         0.007433     -0.001374     -0.004881
     14.17495     15.95457      4.64873         0.000672      0.004743     -0.000113
      4.54852      2.89808     14.40923         0.001345     -0.001464     -0.001714
     14.18045      4.72814     15.92226        -0.000310      0.003108     -0.001492
      4.57945     14.42484      2.83897         0.003812      0.002451      0.001838
      4.56733      4.58760      2.89928         0.004436      0.002661     -0.004274
     14.25770     14.32864     16.11037        -0.001497     -0.001694     -0.001113
     14.17127     14.20412      2.96142         0.005394     -0.002004      0.000660
      4.51735      4.59720     16.14436         0.002256      0.000803      0.000612
      4.72379     14.20970     15.98521        -0.007559     -0.002474      0.001375
     14.42102      4.56108      2.86321         0.001822     -0.003239     -0.002231
     15.92921     15.98663      6.42903        -0.002991     -0.003801      0.012075
      2.82618      2.86733     12.63018        -0.006186      0.003386     -0.005471
      2.83890      2.83502      6.38414         0.006887      0.002088      0.008209
     15.99859     16.09230     12.62431         0.001467      0.000330     -0.013438
      2.97775     15.96047     12.49629        -0.000201     -0.000206     -0.004649
     16.19270      2.76506      6.29847         0.002441     -0.004256      0.003810
     15.91923      2.97790     12.44055        -0.001663      0.002000     -0.002236
      2.79910     16.21774      6.28379        -0.003763      0.005052     -0.001365
      6.42899     16.00621     16.10032        -0.003398     -0.003824      0.004603
     12.61147      2.86363      2.87252        -0.010544      0.001624     -0.003424
      6.33562      2.84624      2.86247         0.002476      0.003089     -0.001962
     12.48004     16.04943     16.17436        -0.006246      0.005023      0.006963
     12.43226      2.97235     15.97448         0.002799     -0.001677     -0.003335
      6.34299     16.16198      2.76485         0.003112     -0.014391     -0.001979
     12.44145     15.97867      2.86188         0.005120      0.005195     -0.007668
      6.29509      2.87472     16.16588        -0.001892      0.010918     -0.006764
     15.94609      6.46717     15.96963        -0.007439     -0.004900     -0.007014
      2.84863     12.64681      2.85373        -0.001521     -0.001176     -0.000396
      2.83980      6.36697      2.89521         0.003483      0.003786      0.002737
     16.02461     12.58800     16.12030        -0.008282      0.001387     -0.001411
     15.91835     12.43750      2.97615        -0.005307     -0.006114      0.007763
      2.74045      6.31324     16.20574        -0.000295     -0.002091     -0.000752
      2.98887     12.43425     15.98265         0.001310     -0.002381      0.004985
     16.20835      6.27906      2.80333        -0.002240      0.003183     -0.000049
     15.30603     15.37648      5.24754        -0.002866     -0.003613      0.000663
      3.40118      3.46034     13.83533        -0.000581     -0.001851      0.001775
      3.42997      3.43274      5.18596        -0.006376     -0.003876      0.002742
     15.38468     15.50017     13.81885        -0.000388     -0.005924     -0.000414
      3.59172     15.35900     13.68525         0.004147      0.004103      0.005166
     15.57813      3.38818      5.12751         0.002985      0.001256     -0.005501
     15.30953      3.58985     13.62145         0.001607     -0.001970      0.003977
      3.41593     15.61708      5.09561         0.001636      0.007528      0.001797
      5.27783     15.37727     15.44045        -0.001356     -0.003303      0.001458
     13.83147      3.43047      3.44415        -0.000869     -0.006878     -0.005580
      5.13986      3.43933      3.46302        -0.004520     -0.002767      0.002800
     13.67390     15.47223     15.54932         0.002089      0.015366      0.004792
     13.60305      3.58718     15.34900         0.001749     -0.002675      0.006736
      5.14359     15.58690      3.38401        -0.000720     -0.003056      0.001917
     13.60762     15.36681      3.50541         0.008021      0.006254     -0.004187
      5.10575      3.46883     15.56040         0.003078     -0.000714      0.000602
     15.32331      5.29837     15.34515         0.004391      0.003707      0.003610
      3.43398     13.86216      3.41729        -0.007414     -0.003108     -0.000660
      3.42690      5.16011      3.47955        -0.001448      0.001099     -0.000492
     15.40371     13.77185     15.52805         0.001980      0.006031     -0.002041
     15.30307     13.63076      3.55697        -0.000321      0.000548      0.000928
      3.36306      5.15066     15.57576        -0.000511     -0.000527     -0.000749
      3.59930     13.62342     15.38670        -0.000605      0.002001     -0.000874
     15.58571      5.10738      3.41887         0.001258      0.000100     -0.002786
     11.71334     11.93747     18.83072         0.008923      0.009413      0.005386
     16.33037     17.31740      8.04276        -0.000222      0.003970      0.001316
      2.51062      1.57178     10.98509        -0.005067     -0.004224      0.001360
      2.50741      1.54577      8.03674        -0.001000      0.000284      0.003217
     16.38614     17.37951     10.98189         0.001837      0.008399      0.000060
      2.57950     17.30052     10.89989        -0.003463      0.000008     -0.000209
     16.64566      1.37873      7.84675         0.000782     -0.002672      0.001105
     16.28975      1.66567     10.81713         0.002224     -0.001993     -0.003995
      2.48623     17.45435      7.98322        -0.003826     -0.002007     -0.000794
      8.01460     16.36703     17.46359         0.001996      0.000473     -0.004444
     10.93637      2.56169      1.61298        -0.003914      0.002683     -0.002377
      7.96049      2.48297      1.54386         0.001679     -0.004764     -0.003626
     10.85914     16.36779     17.49492        -0.004467     -0.002219     -0.001288
     10.86374      2.58163     17.34617        -0.000413     -0.000552      0.006704
      7.98707     16.45937      1.46168         0.000616     -0.001878      0.005470
     10.85528     16.35435      1.51863        -0.002427     -0.003628     -0.002000
      7.95694      2.56801     17.45141         0.003295     -0.001499     -0.000489
     17.30629      8.05130     16.38052        -0.002688      0.004979     -0.001400
      1.56379     10.99001      2.55110        -0.003604      0.000447     -0.001668
      1.56980      8.03594      2.57307        -0.000859      0.001176     -0.000820
     17.35704     10.97604     16.46569         0.005720      0.002392      0.010203
     17.27890     10.84800      2.63204         0.004887      0.001335     -0.009453
      1.36020      7.85653     16.68638        -0.004881      0.000670      0.002432
      1.66491     10.81791     16.34482        -0.003745      0.000701      0.000842
     17.48667      7.94539      2.49351        -0.001121      0.000126     -0.001275
     17.32621     16.41010     10.99467         0.002526      0.011059     -0.002111
      1.55148      2.49643      8.03614        -0.000345     -0.000095      0.004099
      1.54867      2.51700     10.97920        -0.004048     -0.003150      0.001545
     17.30204     16.36908      8.01720         0.000431      0.005584      0.003333
     17.46927      2.44377      7.96203         0.001774     -0.002290      0.000448
      1.65686     16.31375     10.87013        -0.001990     -0.001051      0.000926
      1.41985     16.63082      7.85770        -0.001671     -0.004217     -0.001984
     17.28039      2.58225     10.86395         0.002497     -0.002007     -0.004400
     16.67397      7.82603      1.41957        -0.000313     -0.000899     -0.001620
      2.58838     10.84778     17.33051        -0.005197     -0.001131      0.000865
      2.42209      7.95018     17.51734        -0.005596      0.001684      0.003471
     16.30360     10.79163      1.69875         0.003911      0.001097     -0.005739
      2.51620     10.97672      1.59563        -0.003755     -0.000497     -0.001905
     16.35524      8.03557     17.34802        -0.000432      0.001951      0.000815
     16.40672     10.96111     17.42312         0.003915      0.002054      0.007482
      2.51599      8.02579      1.61269        -0.002284      0.002412     -0.002130
      8.00330     17.43898      2.39935        -0.008859      0.002794      0.001154
     10.83107      1.64379     16.37588        -0.000534     -0.001554      0.008969
      7.87826      1.52178     16.59566         0.001216     -0.000800     -0.002427
     10.87103     17.34561      2.44315        -0.004763     -0.004133     -0.002385
     10.84726     17.35273     16.56226        -0.007620     -0.004877     -0.002168
      7.99666      1.56744      2.53524        -0.001969     -0.005322     -0.005256
     10.94678      1.59335      2.55236        -0.004067      0.001527     -0.004750
      7.94756     17.41673     16.60154        -0.013376      0.007181      0.004716
     15.46953     17.09653      7.05840        -0.004028     -0.001125      0.007047
      3.32143      1.77164     12.01066        -0.003570     -0.005446     -0.000958
      3.32216      1.73543      7.00864        -0.000605     -0.000080      0.002832
     15.54761     17.19987     11.99082        -0.001336      0.002133     -0.003964
      3.41313     17.09792     11.90606        -0.002917      0.003660     -0.000499
     15.83921      1.56083      6.79979        -0.000276     -0.002674      0.001602
     15.42847      1.89429     11.79643         0.000327     -0.000548     -0.008519
      3.35417     17.21514      7.01746        -0.004759      0.005479     -0.003413
      7.07902     15.48562     17.17266         0.011077     -0.010334     -0.004002
     11.97014      3.36722      1.79391        -0.004707      0.002257     -0.004369
      6.92326      3.29111      1.72725         0.006291      0.000039     -0.003566
     11.86667     15.54718     17.27166         0.001133      0.002771      0.006290
     11.85704      3.42233     17.11420        -0.003673      0.002391      0.003651
      6.95424     15.65860      1.66656         0.009025     -0.013024      0.005683
     11.82597     15.49370      1.76059         0.000211     -0.002235     -0.005304
      6.98017      3.42089     17.20181         0.006070      0.001178     -0.000707
     17.06911      7.07550     15.51428        -0.005199      0.010590     -0.005831
      1.75266     12.02753      3.34968        -0.006074      0.001901     -0.005258
      1.75017      7.00384      3.38466         0.001921      0.003369      0.001037
     17.13779     11.98611     15.63981         0.004185     -0.003211      0.004787
     17.05584     11.86901      3.44077         0.002060     -0.005723     -0.002832
      1.54077      6.82674     15.85780        -0.003156      0.002734      0.001623
      1.89718     11.80332     15.49162        -0.004277     -0.000330      0.001199
     17.21598      6.99355      3.36596        -0.000683      0.001079     -0.000395
     17.10338     15.59535     12.01411         0.002300      0.003303     -0.007645
      1.73636      3.31170      7.00832        -0.002206      0.001587      0.005322
      1.72637      3.33824     12.00039        -0.002343     -0.002266      0.000027
     17.06922     15.53295      7.01077        -0.002340     -0.001656      0.009270
     17.20718      3.31793      7.00961         0.001986     -0.001777      0.002194
      1.88780     15.46574     11.86161        -0.001890     -0.000338      0.001332
      1.59694     15.85123      6.78822        -0.002383      0.001071     -0.005479
     17.06752      3.41174     11.87050         0.000953      0.001733     -0.008631
     15.86747      6.77745      1.59461        -0.000832      0.000781     -0.002911
      3.42477     11.84903     17.12225        -0.003390     -0.001081      0.002656
      3.29255      6.99975     17.23791        -0.002793      0.004648      0.003999
     15.44410     11.77855      1.89509        -0.002387     -0.007404      0.000338
      3.33023     12.00463      1.76564        -0.004250     -0.000193     -0.006219
     15.50051      7.04924     17.10983        -0.002571      0.005677     -0.001264
     15.56392     11.96106     17.22724         0.000375     -0.003785      0.002290
      3.31911      6.98740      1.79172         0.001214      0.005226     -0.001923
      6.98475     17.26621      3.22212        -0.010090     -0.001308     -0.002620
     11.80438      1.86870     15.50781        -0.004590     -0.002454      0.006522
      6.83428      1.69418     15.78580         0.002945      0.001702     -0.002974
     11.85248     17.12269      3.29283        -0.000683      0.001534     -0.005391
     11.85052     17.16546     15.72810        -0.002868      0.001898      0.002527
      6.99043      1.77393      3.36880        -0.000073     -0.003463     -0.003820
     11.98655      1.76300      3.35109        -0.003576     -0.002050     -0.005539
      6.95694     17.20250     15.74112        -0.016647      0.002326      0.010685
      0.00390     18.89788      9.58386         0.001371     -0.005720     -0.001537
      9.49966      0.03163      0.04072        -0.005468      0.002595     -0.000366
      0.01482      9.57118      0.04914         0.003191      0.004780      0.000634
      9.40395     14.56364      0.05999         0.020249     -0.003499      0.002312
 -----------------------------------------------------------------------------------
    total drift:                                0.004527      0.002070     -0.000257


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1616.14827170 eV

  energy  without entropy=    -1616.14827170  energy(sigma->0) =    -1616.14827170
 


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


    POTLOK:  cpu time    0.7481: real time    0.7483


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


 stress matrix after NEB project (eV)
     -7.26502     -0.85776      0.71488
     -0.85776     -1.73135     -0.38051
      0.71488     -0.38051     -7.88534
  FORCES: max atom, RMS     0.029546    0.008147
  FORCE total and by dimension    0.119733    0.026189
  Stress total and by dimension   10.988171    7.885340
 writing wavefunctions
     LOOP+:  cpu time  117.8462: real time  118.0322
    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        0.025   5.963   0.000   5.988
  3        0.026   5.964   0.000   5.990
  4        0.141   0.144   0.051   0.336
  5        0.143   0.147   0.052   0.342
  6        0.142   0.147   0.052   0.341
  7        0.141   0.145   0.051   0.337
  8        0.142   0.147   0.052   0.341
  9        0.136   0.136   0.047   0.320
 10        0.143   0.149   0.053   0.345
 11        0.141   0.145   0.051   0.337
 12        0.143   0.148   0.053   0.343
 13        0.143   0.151   0.054   0.349
 14        0.142   0.149   0.054   0.344
 15        0.348   6.370   5.110  11.828
 16        0.638   0.048   0.000   0.686
 17        0.637   0.048   0.000   0.685
 18        0.637   0.048   0.000   0.685
 19        0.638   0.048   0.000   0.686
 20        0.637   0.048   0.000   0.685
 21        0.637   0.048   0.000   0.685
 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   0.686
 28        0.637   0.048   0.000   0.685
 29        0.637   0.048   0.000   0.685
 30        0.637   0.048   0.000   0.685
 31        0.637   0.048   0.000   0.685
 32        0.637   0.048   0.000   0.685
 33        0.636   0.048   0.000   0.684
 34        0.637   0.048   0.000   0.685
 35        0.637   0.048   0.000   0.685
 36        0.635   0.048   0.000   0.683
 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        0.633   0.046   0.000   0.678
 41        0.641   0.043   0.000   0.684
 42        0.641   0.043   0.000   0.684
 43        0.640   0.044   0.000   0.684
 44        0.870   1.770   0.000   2.640
 45        0.869   1.770   0.000   2.639
 46        0.869   1.770   0.000   2.640
 47        0.870   1.771   0.000   2.641
 48        0.870   1.769   0.000   2.639
 49        0.869   1.771   0.000   2.640
 50        0.869   1.770   0.000   2.639
 51        0.870   1.771   0.000   2.641
 52        0.867   1.766   0.000   2.633
 53        0.870   1.771   0.000   2.641
 54        0.869   1.771   0.000   2.640
 55        0.867   1.765   0.000   2.632
 56        0.870   1.769   0.000   2.639
 57        0.867   1.765   0.000   2.632
 58        0.867   1.766   0.000   2.633
 59        0.870   1.772   0.000   2.641
 60        0.869   1.771   0.000   2.640
 61        0.870   1.769   0.000   2.639
 62        0.869   1.771   0.000   2.640
 63        0.870   1.771   0.000   2.640
 64        0.870   1.768   0.000   2.638
 65        0.870   1.772   0.000   2.642
 66        0.869   1.769   0.000   2.638
 67        0.870   1.770   0.000   2.640
 68        0.873   1.759   0.000   2.632
 69        0.874   1.776   0.000   2.650
 70        0.874   1.771   0.000   2.645
 71        0.872   1.766   0.000   2.638
 72        0.872   1.768   0.000   2.640
 73        0.875   1.769   0.000   2.644
 74        0.873   1.772   0.000   2.646
 75        0.873   1.763   0.000   2.637
 76        0.873   1.759   0.000   2.632
 77        0.874   1.775   0.000   2.649
 78        0.874   1.770   0.000   2.644
 79        0.872   1.764   0.000   2.636
 80        0.874   1.772   0.000   2.646
 81        0.872   1.765   0.000   2.637
 82        0.872   1.768   0.000   2.639
 83        0.876   1.769   0.000   2.644
 84        0.875   1.764   0.000   2.639
 85        0.874   1.775   0.000   2.649
 86        0.874   1.771   0.000   2.645
 87        0.874   1.772   0.000   2.646
 88        0.874   1.773   0.000   2.647
 89        0.875   1.770   0.000   2.646
 90        0.873   1.772   0.000   2.645
 91        0.875   1.769   0.000   2.643
 92        0.859   1.781   0.000   2.641
 93        0.863   1.785   0.000   2.647
 94        0.862   1.784   0.000   2.645
 95        0.860   1.779   0.000   2.639
 96        0.860   1.779   0.000   2.640
 97        0.862   1.787   0.000   2.649
 98        0.862   1.784   0.000   2.645
 99        0.860   1.782   0.000   2.641
100        0.859   1.781   0.000   2.640
101        0.862   1.785   0.000   2.647
102        0.861   1.784   0.000   2.646
103        0.860   1.781   0.000   2.641
104        0.862   1.784   0.000   2.646
105        0.860   1.780   0.000   2.640
106        0.860   1.780   0.000   2.640
107        0.862   1.790   0.000   2.652
108        0.861   1.786   0.000   2.647
109        0.863   1.785   0.000   2.647
110        0.862   1.784   0.000   2.645
111        0.862   1.786   0.000   2.648
112        0.862   1.784   0.000   2.646
113        0.862   1.787   0.000   2.649
114        0.862   1.783   0.000   2.645
115        0.861   1.787   0.000   2.648
116        0.841   1.806   0.000   2.647
117        1.266   2.571   0.000   3.837
118        1.264   2.582   0.000   3.846
119        1.265   2.578   0.000   3.843
120        1.263   2.582   0.000   3.845
121        1.264   2.580   0.000   3.844
122        1.265   2.572   0.000   3.837
123        1.262   2.582   0.000   3.844
124        1.268   2.574   0.000   3.842
125        1.257   2.567   0.000   3.824
126        1.263   2.584   0.000   3.847
127        1.265   2.575   0.000   3.840
128        1.252   2.578   0.000   3.830
129        1.264   2.582   0.000   3.846
130        1.255   2.569   0.000   3.824
131        1.252   2.579   0.000   3.830
132        1.268   2.574   0.000   3.842
133        1.266   2.572   0.000   3.838
134        1.263   2.582   0.000   3.846
135        1.265   2.578   0.000   3.843
136        1.263   2.585   0.000   3.847
137        1.264   2.581   0.000   3.844
138        1.265   2.573   0.000   3.838
139        1.262   2.582   0.000   3.844
140        1.268   2.574   0.000   3.842
141        1.262   2.579   0.000   3.840
142        1.265   2.579   0.000   3.844
143        1.264   2.584   0.000   3.847
144        1.265   2.567   0.000   3.831
145        1.268   2.578   0.000   3.846
146        1.261   2.578   0.000   3.839
147        1.264   2.566   0.000   3.830
148        1.264   2.582   0.000   3.845
149        1.265   2.573   0.000   3.838
150        1.264   2.581   0.000   3.845
151        1.268   2.576   0.000   3.844
152        1.262   2.583   0.000   3.846
153        1.264   2.583   0.000   3.847
154        1.266   2.574   0.000   3.840
155        1.263   2.586   0.000   3.849
156        1.265   2.578   0.000   3.844
157        1.267   2.573   0.000   3.841
158        1.262   2.585   0.000   3.847
159        1.265   2.576   0.000   3.841
160        1.266   2.579   0.000   3.845
161        1.264   2.582   0.000   3.846
162        1.266   2.579   0.000   3.844
163        1.264   2.582   0.000   3.846
164        1.265   2.573   0.000   3.838
165        1.280   2.559   0.000   3.839
166        1.279   2.567   0.000   3.845
167        1.279   2.565   0.000   3.843
168        1.278   2.564   0.000   3.842
169        1.278   2.566   0.000   3.845
170        1.279   2.560   0.000   3.839
171        1.279   2.564   0.000   3.843
172        1.280   2.563   0.000   3.843
173        1.282   2.556   0.000   3.838
174        1.279   2.567   0.000   3.845
175        1.278   2.564   0.000   3.842
176        1.280   2.561   0.000   3.841
177        1.279   2.567   0.000   3.845
178        1.280   2.559   0.000   3.839
179        1.280   2.561   0.000   3.842
180        1.281   2.562   0.000   3.843
181        1.280   2.560   0.000   3.840
182        1.278   2.566   0.000   3.845
183        1.278   2.565   0.000   3.843
184        1.278   2.565   0.000   3.844
185        1.279   2.567   0.000   3.845
186        1.279   2.561   0.000   3.840
187        1.278   2.564   0.000   3.843
188        1.280   2.564   0.000   3.844
189        1.278   2.562   0.000   3.840
190        1.279   2.566   0.000   3.844
191        1.279   2.567   0.000   3.846
192        1.280   2.556   0.000   3.836
193        1.281   2.565   0.000   3.845
194        1.278   2.562   0.000   3.840
195        1.278   2.557   0.000   3.836
196        1.279   2.567   0.000   3.846
197        1.279   2.560   0.000   3.839
198        1.279   2.567   0.000   3.846
199        1.281   2.565   0.000   3.845
200        1.279   2.565   0.000   3.844
201        1.279   2.567   0.000   3.846
202        1.280   2.560   0.000   3.840
203        1.279   2.566   0.000   3.845
204        1.279   2.566   0.000   3.844
205        1.280   2.564   0.000   3.844
206        1.279   2.565   0.000   3.843
207        1.279   2.561   0.000   3.840
208        1.280   2.566   0.000   3.846
209        1.280   2.565   0.000   3.845
210        1.279   2.565   0.000   3.844
211        1.279   2.566   0.000   3.845
212        1.280   2.558   0.000   3.838
213        1.590   3.625   0.000   5.215
214        1.591   3.618   0.000   5.210
215        1.590   3.626   0.000   5.217
216        1.606   3.270   0.000   4.875
------------------------------------------------
tot      211.596 417.643   5.680 634.920
 


 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   2.170   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   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43       -0.000   0.000   0.000  -0.000
 44        0.000   0.001   0.000   0.002
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.002   0.000   0.002
 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   0.001
 52        0.000   0.001   0.000   0.001
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.001   0.000   0.001
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000   0.001   0.000   0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000   0.001   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000   0.003   0.000   0.002
 80        0.000   0.000   0.000   0.000
 81       -0.000   0.002   0.000   0.001
 82       -0.000   0.003   0.000   0.002
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.000   0.000   0.000
 92       -0.000  -0.001   0.000  -0.001
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000  -0.001   0.000  -0.001
 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   0.001   0.000   0.001
117        0.000   0.000   0.000   0.000
118        0.000   0.000   0.000   0.000
119       -0.000   0.000   0.000   0.000
120       -0.000  -0.000   0.000  -0.000
121       -0.000  -0.000   0.000  -0.000
122       -0.000   0.000   0.000   0.000
123        0.000   0.000   0.000   0.000
124        0.000   0.000   0.000   0.000
125       -0.001  -0.010   0.000  -0.011
126       -0.000   0.000   0.000   0.000
127       -0.000   0.000   0.000   0.000
128       -0.003  -0.017   0.000  -0.020
129       -0.000   0.000   0.000   0.000
130       -0.001  -0.009   0.000  -0.010
131       -0.004  -0.018   0.000  -0.022
132       -0.000   0.000   0.000   0.000
133       -0.000  -0.000   0.000  -0.000
134       -0.000  -0.000   0.000  -0.000
135       -0.000  -0.000   0.000  -0.000
136       -0.000  -0.000   0.000  -0.000
137       -0.000  -0.000   0.000  -0.000
138       -0.000  -0.000   0.000  -0.000
139       -0.000  -0.000   0.000  -0.000
140       -0.000  -0.000   0.000  -0.000
141        0.000  -0.000   0.000  -0.000
142       -0.000  -0.000   0.000  -0.000
143       -0.000  -0.000   0.000  -0.000
144        0.000   0.000   0.000   0.000
145       -0.000  -0.000   0.000  -0.000
146        0.000   0.000   0.000   0.000
147        0.000  -0.000   0.000  -0.000
148       -0.000  -0.000   0.000  -0.000
149       -0.000  -0.000   0.000  -0.000
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.000   0.000   0.000
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.000   0.000   0.000
157       -0.000   0.004   0.000   0.004
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160       -0.000   0.006   0.000   0.006
161       -0.000   0.006   0.000   0.006
162        0.000   0.000   0.000   0.000
163        0.000   0.000   0.000   0.000
164       -0.000   0.003   0.000   0.003
165       -0.000  -0.000   0.000  -0.000
166       -0.000  -0.000   0.000  -0.000
167       -0.000  -0.000   0.000  -0.000
168       -0.000  -0.000   0.000  -0.000
169       -0.000  -0.000   0.000  -0.000
170       -0.000  -0.000   0.000  -0.000
171       -0.000  -0.000   0.000  -0.000
172       -0.000  -0.000   0.000  -0.000
173       -0.001   0.003   0.000   0.002
174       -0.000   0.000   0.000   0.000
175       -0.000  -0.000   0.000  -0.000
176       -0.001   0.002   0.000   0.001
177       -0.000   0.000   0.000  -0.000
178       -0.001   0.002   0.000   0.001
179       -0.001   0.002   0.000   0.001
180       -0.000   0.000   0.000   0.000
181       -0.000  -0.000   0.000  -0.000
182       -0.000  -0.000   0.000  -0.000
183       -0.000  -0.000   0.000  -0.000
184       -0.000  -0.000   0.000  -0.000
185       -0.000  -0.000   0.000  -0.000
186       -0.000  -0.000   0.000  -0.000
187        0.000   0.000   0.000   0.000
188       -0.000  -0.000   0.000  -0.000
189       -0.000  -0.000   0.000  -0.000
190       -0.000  -0.000   0.000  -0.000
191       -0.000  -0.000   0.000  -0.000
192       -0.000  -0.000   0.000  -0.000
193       -0.000  -0.000   0.000  -0.000
194       -0.000  -0.000   0.000  -0.000
195       -0.000  -0.000   0.000  -0.000
196       -0.000  -0.000   0.000  -0.000
197       -0.000  -0.000   0.000  -0.000
198       -0.000  -0.000   0.000  -0.000
199       -0.000  -0.000   0.000  -0.000
200       -0.000  -0.000   0.000  -0.000
201       -0.000  -0.000   0.000  -0.000
202       -0.000  -0.000   0.000  -0.000
203       -0.000  -0.000   0.000  -0.000
204       -0.000  -0.000   0.000  -0.000
205        0.000   0.005   0.000   0.005
206        0.000  -0.000   0.000  -0.000
207        0.000   0.000   0.000   0.000
208        0.000   0.008   0.000   0.008
209        0.000   0.008   0.000   0.009
210        0.000  -0.000   0.000   0.000
211        0.000  -0.000   0.000   0.000
212        0.000   0.006   0.000   0.006
213       -0.000  -0.000   0.000  -0.000
214        0.000  -0.002   0.000  -0.002
215        0.000   0.000   0.000   0.000
216        0.006   0.519   0.000   0.525
------------------------------------------------
tot        0.002   0.545   2.170   2.716
 

 total amount of memory used by VASP on root node   193617. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      41932. kBytes
   fftplans  :      14916. kBytes
   grid      :      56996. kBytes
   one-center:        342. kBytes
   wavefun   :      49431. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      239.108
                            User time (sec):      236.350
                          System time (sec):        2.758
                         Elapsed time (sec):      241.384
  
                   Maximum memory used (kb):      478984.
                   Average memory used (kb):           0.
  
                          Minor page faults:       104234
                          Major page faults:           10
                 Voluntary context switches:         7386
