 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.15  20:07:20
 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 C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
 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 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 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 O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   VRHFIN =S : s2p4                                                             
   LEXCH  = PE                                                                  
   EATOM  =   276.8230 eV,   20.3459 Ry                                         
                                                                                
   TITEL  = PAW_PBE S 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)           
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  335.092                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.942    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.954    radius for radial grids                                 
   RDEPT  =    1.744    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2405.8406   2.0000                                         
     2  0  0.50      -211.7007   2.0000                                         
     2  1  1.50      -156.4958   6.0000                                         
     3  0  0.50       -17.2562   2.0000                                         
     3  1  0.50        -7.0085   4.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.2561641     23  1.900                                             
     0    -15.8743224     23  1.900                                             
     1     -7.0085400     23  1.900                                             
     1     -2.7779785     23  1.900                                             
     2     -6.8029130     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 Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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 C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  5       EATOM= -276.8230
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE Co 02Aug2007                  :
 energy of atom  6       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N  O  S Co                       
  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:  C  H  N  O  S Co                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.296  0.796  0.722-  21 1.10  41 1.48   2 1.53   5 1.54
   2  0.346  0.682  0.740-  23 1.09  22 1.10   1 1.53  61 1.81
   3  0.480  0.830  0.901-  24 1.10  41 1.48   4 1.52  61 1.84
   4  0.509  0.894  0.145-  45 1.27  46 1.28   3 1.52
   5  0.202  0.816  0.916-  48 1.27  47 1.27   1 1.54
   6  0.704  0.204  0.222-  26 1.10  42 1.48   7 1.53  10 1.54
   7  0.654  0.318  0.240-  28 1.09  27 1.10   6 1.53  62 1.81
   8  0.520  0.170  0.401-  29 1.10  42 1.48   9 1.52  62 1.84
   9  0.491  0.106  0.645-  49 1.27  50 1.28   8 1.52
  10  0.798  0.184  0.416-  52 1.27  51 1.27   6 1.54
  11  0.204  0.296  0.972-  31 1.10  43 1.48  12 1.53  15 1.54
  12  0.318  0.346  0.990-  33 1.09  32 1.10  11 1.53  63 1.81
  13  0.170  0.480  0.151-  34 1.10  43 1.48  14 1.52  63 1.84
  14  0.106  0.509  0.395-  53 1.27  54 1.28  13 1.52
  15  0.184  0.202  0.166-  56 1.27  55 1.27  11 1.54
  16  0.796  0.704  0.472-  36 1.10  44 1.48  17 1.53  20 1.54
  17  0.682  0.654  0.490-  38 1.09  37 1.10  16 1.53  64 1.81
  18  0.830  0.520  0.651-  39 1.10  44 1.48  19 1.52  64 1.84
  19  0.894  0.491  0.895-  57 1.27  58 1.28  18 1.52
  20  0.816  0.798  0.666-  60 1.27  59 1.27  16 1.54
  21  0.262  0.809  0.526-   1 1.10
  22  0.385  0.659  0.556-   2 1.10
  23  0.284  0.620  0.789-   2 1.09
  24  0.552  0.829  0.774-   3 1.10
  25  0.410  0.907  0.587-  41 1.03
  26  0.738  0.191  0.026-   6 1.10
  27  0.615  0.341  0.056-   7 1.10
  28  0.716  0.380  0.289-   7 1.09
  29  0.448  0.171  0.274-   8 1.10
  30  0.590  0.093  0.087-  42 1.03
  31  0.191  0.262  0.776-  11 1.10
  32  0.341  0.385  0.806-  12 1.10
  33  0.380  0.284  0.039-  12 1.09
  34  0.171  0.552  0.024-  13 1.10
  35  0.093  0.410  0.837-  43 1.03
  36  0.809  0.738  0.276-  16 1.10
  37  0.659  0.615  0.306-  17 1.10
  38  0.620  0.716  0.539-  17 1.09
  39  0.829  0.448  0.524-  18 1.10
  40  0.907  0.590  0.337-  44 1.03
  41  0.385  0.877  0.764-  25 1.03   3 1.48   1 1.48  65 2.18
  42  0.615  0.123  0.264-  30 1.03   8 1.48   6 1.48  66 2.18
  43  0.123  0.385  0.014-  35 1.03  13 1.48  11 1.48  67 2.18
  44  0.877  0.615  0.514-  40 1.03  18 1.48  16 1.48  68 2.18
  45  0.603  0.880  0.243-   4 1.27  66 2.05
  46  0.437  0.959  0.241-   4 1.28  65 2.03
  47  0.200  0.908  0.030-   5 1.27  65 1.97
  48  0.131  0.742  0.952-   5 1.27  68 1.97
  49  0.397  0.120  0.743-   9 1.27  65 2.05
  50  0.563  0.041  0.741-   9 1.28  66 2.03
  51  0.800  0.092  0.530-  10 1.27  66 1.97
  52  0.869  0.258  0.452-  10 1.27  67 1.97
  53  0.120  0.603  0.493-  14 1.27  68 2.05
  54  0.041  0.437  0.491-  14 1.28  67 2.03
  55  0.092  0.200  0.280-  15 1.27  67 1.97
  56  0.258  0.131  0.202-  15 1.27  65 1.97
  57  0.880  0.397  0.993-  19 1.27  67 2.05
  58  0.959  0.563  0.991-  19 1.28  68 2.03
  59  0.908  0.800  0.780-  20 1.27  68 1.97
  60  0.742  0.869  0.702-  20 1.27  66 1.97
  61  0.444  0.690  0.001-   2 1.81   3 1.84
  62  0.556  0.310  0.501-   7 1.81   8 1.84
  63  0.310  0.444  0.251-  12 1.81  13 1.84
  64  0.690  0.556  0.751-  17 1.81  18 1.84
  65  0.321  0.013  0.990-  56 1.97  47 1.97  46 2.03  49 2.05  41 2.18
  66  0.679  0.987  0.490-  60 1.97  51 1.97  50 2.03  45 2.05  42 2.18
  67  0.987  0.321  0.240-  52 1.97  55 1.97  54 2.03  57 2.05  43 2.18
  68  0.013  0.679  0.740-  48 1.97  59 1.97  58 2.03  53 2.05  44 2.18
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000 -0.000000  0.250000      2.000000
  0.000000 -0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.000000 -0.000000  0.048691      2.000000
 -0.000000 -0.000000  0.097382      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    180
   number of dos      NEDOS =    301   number of ions     NIONS =     68
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 368640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19099
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   40
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=   80
   support grid    NGXF=   192 NGYF=  192 NGZF=   80
   ions per type =              20  20   4  16   4   4
 NGX,Y,Z   is equivalent  to a cutoff of  13.04, 13.04, 12.95 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.08, 26.08, 25.90 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    91 NGY =   91 NGZ =   38
 SYSTEM =  unknown system                          
 POSCAR =   C  H  N  O  S Co                       

 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.  22.76 22.76  9.55*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
 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=  -0.342E-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 =  12.01  1.00 14.00 16.00 32.07 58.93
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00  6.00  6.00  9.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -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
   NELECT =     276.0000    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 =  0.14E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.31        76.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.163319  2.198355 18.412926  1.353312
  Thomas-Fermi vector in A             =   2.299870
 
 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           42
 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 :      769.20
      direct lattice vectors                 reciprocal lattice vectors
    12.239702872 -0.000029910  0.000017105     0.081701330  0.000000200 -0.000000113
    -0.000029910 12.239838387  0.000036965     0.000000200  0.081700425 -0.000000238
     0.000007095  0.000014976  5.134405481    -0.000000272 -0.000000588  0.194764516

  length of vectors
    12.239702872 12.239838387  5.134405481     0.081701330  0.081700425  0.194764516


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :      769.20
      direct lattice vectors                 reciprocal lattice vectors
    12.239702872 -0.000029910  0.000017105     0.081701330  0.000000200 -0.000000113
    -0.000029910 12.239838387  0.000036965     0.000000200  0.081700425 -0.000000238
     0.000007095  0.000014976  5.134405481    -0.000000272 -0.000000588  0.194764516

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
  -0.00000007 -0.00000015  0.04869113       0.500
  -0.00000014 -0.00000029  0.09738226       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000 -0.00000000  0.25000000       0.500
   0.00000000 -0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.29614270  0.79600300  0.72215868
   0.34557335  0.68179897  0.73960635
   0.47995924  0.82997263  0.90128275
   0.50938293  0.89437399  0.14502716
   0.20243530  0.81636963  0.91616768
   0.70385814  0.20399924  0.22215044
   0.65442666  0.31820240  0.23961042
   0.52004549  0.17002263  0.40128401
   0.49062209  0.10562680  0.64502457
   0.79756614  0.18363050  0.41616300
   0.20399694  0.29614538  0.97214090
   0.31820162  0.34557684  0.98959885
   0.17002237  0.47995918  0.15127932
   0.10562613  0.50938313  0.39501737
   0.18362822  0.20243838  0.16615738
   0.79600525  0.70385543  0.47215211
   0.68179646  0.65443046  0.48960569
   0.82997039  0.52004323  0.65128409
   0.89437043  0.49061623  0.89502214
   0.81637269  0.79756318  0.66615435
   0.26153498  0.80936526  0.52630156
   0.38520590  0.65888233  0.55566103
   0.28414685  0.62041397  0.78876751
   0.55206236  0.82912818  0.77446940
   0.40967767  0.90699347  0.58698899
   0.73846691  0.19063991  0.02630301
   0.61479269  0.34111868  0.05566699
   0.71585229  0.37958729  0.28876444
   0.44793760  0.17086821  0.27447891
   0.59032415  0.09300910  0.08698504
   0.19063472  0.26153728  0.77629379
   0.34111823  0.38521082  0.80565120
   0.37958995  0.28414679  0.03876457
   0.17086659  0.55206323  0.02446762
   0.09300441  0.40967863  0.83698362
   0.80936688  0.73846482  0.27629856
   0.65888088  0.61479694  0.30566071
   0.62041356  0.71585753  0.53876207
   0.82912222  0.44793949  0.52447733
   0.90699222  0.59031924  0.33698988
   0.38458293  0.87682286  0.76405360
   0.61542113  0.12317519  0.26404906
   0.12317467  0.38458298  0.01404713
   0.87682396  0.61541650  0.51404632
   0.60319639  0.87975707  0.24310452
   0.43735922  0.95855755  0.24101468
   0.19953727  0.90844463  0.03037022
   0.13138109  0.74249017  0.95186489
   0.39680852  0.12023613  0.74312182
   0.56264650  0.04143320  0.74101643
   0.80046461  0.09155154  0.53035214
   0.86861786  0.25751069  0.45187425
   0.12024022  0.60319556  0.49311174
   0.04143071  0.43735658  0.49101169
   0.09154830  0.19953846  0.28036373
   0.25750809  0.13138529  0.20185409
   0.87975214  0.39680519  0.99311211
   0.95855920  0.56264091  0.99101110
   0.90845411  0.80045955  0.78035615
   0.74249523  0.86861945  0.70185637
   0.44439646  0.69020954  0.00126926
   0.55560546  0.30978506  0.50126914
   0.30978542  0.44439847  0.25126147
   0.69020722  0.55560859  0.75126861
   0.32095333  0.01312720  0.98992260
   0.67905211  0.98686621  0.48991104
   0.98686774  0.32095325  0.23991507
   0.01313390  0.67904159  0.73991715
 
 position of ions in cartesian coordinates  (Angst):
   3.62468000  9.74295000  3.70789000
   4.22970000  8.34511000  3.79747000
   5.87454000 10.15873000  4.62759000
   6.23467000 10.94698000  0.74467000
   2.47773000  9.99224000  4.70401000
   8.61501000  2.49690000  1.14063000
   8.00998000  3.89473000  1.23028000
   6.36520000  2.08104000  2.06037000
   6.00507000  1.29285000  3.31183000
   9.76197000  2.24759000  2.13677000
   2.49686000  3.62478000  4.99138000
   3.89469000  4.22981000  5.08102000
   2.08101000  5.87462000  0.77675000
   1.29282000  6.23477000  2.02820000
   2.24755000  2.47781000  0.85313000
   9.74285000  8.61506000  2.42426000
   8.34497000  8.01011000  2.51387000
  10.15858000  6.36523000  3.34399000
  10.94682000  6.00505000  4.59544000
   9.99214000  9.76203000  3.42035000
   3.20109000  9.90650000  2.70228000
   4.71479000  8.06461000  2.85302000
   3.47786000  7.59377000  4.04988000
   6.75706000 10.14839000  3.97648000
   5.01431000 11.10145000  3.01388000
   9.03861000  2.33338000  0.13507000
   7.52487000  4.17522000  0.28584000
   8.76181000  4.64607000  1.48266000
   5.48262000  2.09139000  1.40930000
   7.22539000  1.13840000  0.44663000
   2.33331000  3.20118000  3.98582000
   4.17518000  4.71492000  4.13656000
   4.64606000  3.47790000  0.19905000
   2.09134000  6.75716000  0.12565000
   1.13834000  5.01441000  4.29743000
   9.90639000  9.03867000  1.41867000
   8.06449000  7.52500000  1.56942000
   7.59366000  8.76197000  2.76626000
  10.14820000  5.48269000  2.69291000
  11.10130000  7.22539000  1.73028000
   4.70716000 10.73217000  3.92300000
   7.53257000  1.50763000  1.35575000
   1.50761000  4.70723000  0.07214000
  10.73205000  7.53258000  2.63936000
   7.38292000 10.76807000  1.24824000
   5.35312000 11.73258000  1.23751000
   2.44225000 11.11921000  0.15597000
   1.60805000  9.08797000  4.88729000
   4.85682000  1.47167000  3.81550000
   6.88663000  0.50713000  3.80469000
   9.79745000  1.12056000  2.72306000
  10.63162000  3.15187000  2.32013000
   1.47169000  7.38302000  2.53186000
   0.50709000  5.35318000  2.52107000
   1.12052000  2.44232000  1.43951000
   3.15182000  1.60813000  1.03641000
  10.76790000  4.85682000  5.09907000
  11.73247000  6.88662000  5.08829000
  11.11919000  9.79748000  4.00671000
   9.08790000 10.63175000  3.60366000
   5.43926000  8.44804000  0.00655000
   6.80044000  3.79171000  2.57374000
   3.79167000  5.43936000  1.29010000
   8.44792000  6.80055000  3.85735000
   3.92838000  0.16068000  5.08267000
   8.31137000 12.07907000  2.51545000
  12.07896000  3.92839000  1.23185000
   0.16074000  8.31137000  3.79906000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   20779
 k-point  2 :   0.0000-0.0000 0.2500  plane waves:   20703
 k-point  3 :   0.0000-0.0000 0.5000  plane waves:   20700

 maximum and minimum number of plane-waves per node :      2107     2029

 maximum number of plane-waves:     20779
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=    9
   IXMIN=  -22   IYMIN=  -22   IZMIN=  -10

 NGX is ok and might be reduce to  90
 NGY is ok and might be reduce to  90
 NGZ is ok and might be reduce to  40

 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    57785. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       7654. kBytes
   fftplans  :       2206. kBytes
   grid      :       6617. kBytes
   one-center:        217. kBytes
   wavefun   :      11091. kBytes
 
     INWAV:  cpu time    2.4934: real time    2.5024
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 19
  (NGX  =192   NGY  =192   NGZ  = 80)
  gives a total of  38475 points

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


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


 Maximum index for augmentation-charges          817 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.193
 Maximum number of real-space cells 2x 2x 5
 Maximum number of reciprocal cells 4x 4x 2

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0036: real time    0.0036


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


    POTLOK:  cpu time    0.0896: real time    0.0902
    SETDIJ:  cpu time    0.0136: real time    0.0136
    TRIAL :  cpu time    1.2237: real time    1.2268
    CORREC:  cpu time    0.4834: real time    0.4836
    CHARGE:  cpu time    0.0685: real time    0.0684
    --------------------------------------------
      LOOP:  cpu time    1.8819: real time    1.8873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4391515E+03  (-0.1533789E-08)
 number of electron     275.9999995 magnetization      12.0000000
 augmentation part       31.0283606 magnetization       8.5502790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       432.40465734
  Ewald energy   TEWEN  =     -5616.78253039
  -Hartree energ DENC   =     -9630.90475603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       988.22649811
  PAW double counting   =     24894.98170521   -25150.90396343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1885.50491254
  atomic energy  EATOM  =     15529.33176927
  ---------------------------------------------------
  free energy    TOTEN  =      -439.15153246 eV

  energy without entropy =     -439.15153246  energy(sigma->0) =     -439.15153246


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




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


    POTLOK:  cpu time    0.0858: real time    0.0858
    SETDIJ:  cpu time    0.0127: real time    0.0127
    TRIAL :  cpu time    1.1604: real time    1.1610
    CORREC:  cpu time    0.4803: real time    0.4806
    CHARGE:  cpu time    0.0682: real time    0.0682
    --------------------------------------------
      LOOP:  cpu time    1.8081: real time    1.8090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1251465E-08  (-0.1228180E-08)
 number of electron     275.9999995 magnetization      12.0000000
 augmentation part       31.0283619 magnetization       8.5502776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       432.40465734
  Ewald energy   TEWEN  =     -5616.78253039
  -Hartree energ DENC   =     -9630.90476051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       988.22649395
  PAW double counting   =     24894.98445573   -25150.90671806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1885.50489980
  atomic energy  EATOM  =     15529.33176927
  ---------------------------------------------------
  free energy    TOTEN  =      -439.15153245 eV

  energy without entropy =     -439.15153245  energy(sigma->0) =     -439.15153245


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


  average scaling for gradient   1.1076


 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089  0.7215  0.9698  1.0452
  (the norm of the test charge is              1.0000)
       1 -54.2204       2 -53.6745       3 -54.6132       4 -56.1874       5 -55.8121
       6 -54.2204       7 -53.6745       8 -54.6135       9 -56.1875      10 -55.8120
      11 -54.2205      12 -53.6747      13 -54.6136      14 -56.1877      15 -55.8122
      16 -54.2204      17 -53.6745      18 -54.6133      19 -56.1874      20 -55.8121
      21 -36.7738      22 -36.3783      23 -36.6600      24 -36.7540      25 -38.0682
      26 -36.7742      27 -36.3783      28 -36.6602      29 -36.7540      30 -38.0683
      31 -36.7743      32 -36.3783      33 -36.6596      34 -36.7542      35 -38.0682
      36 -36.7739      37 -36.3782      38 -36.6601      39 -36.7540      40 -38.0685
      41 -68.5330      42 -68.5331      43 -68.5331      44 -68.5330      45 -74.8847
      46 -75.0066      47 -74.6321      48 -74.5325      49 -74.8848      50 -75.0062
      51 -74.6320      52 -74.5325      53 -74.8850      54 -75.0062      55 -74.6320
      56 -74.5326      57 -74.8847      58 -75.0063      59 -74.6318      60 -74.5327
      61 -90.5411      62 -90.5411      63 -90.5412      64 -90.5410      65 -87.1214
      66 -87.1213      67 -87.1212      68 -87.1212
 
 
 
 E-fermi :   1.6950     XC(G=0):  -8.2840     alpha+bet : -7.3979


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.6744      1.00000
      2     -21.6668      1.00000
      3     -21.4679      1.00000
      4     -21.4677      1.00000
      5     -21.1736      1.00000
      6     -21.1597      1.00000
      7     -21.1594      1.00000
      8     -21.1361      1.00000
      9     -19.3003      1.00000
     10     -19.3002      1.00000
     11     -19.2720      1.00000
     12     -19.2679      1.00000
     13     -18.9707      1.00000
     14     -18.9221      1.00000
     15     -18.9219      1.00000
     16     -18.8885      1.00000
     17     -18.0196      1.00000
     18     -18.0196      1.00000
     19     -17.9644      1.00000
     20     -17.9514      1.00000
     21     -14.1950      1.00000
     22     -14.1076      1.00000
     23     -14.1075      1.00000
     24     -14.0463      1.00000
     25     -13.5558      1.00000
     26     -13.5557      1.00000
     27     -13.4890      1.00000
     28     -13.4692      1.00000
     29     -10.7163      1.00000
     30     -10.7161      1.00000
     31     -10.7029      1.00000
     32     -10.6505      1.00000
     33      -9.6418      1.00000
     34      -9.6418      1.00000
     35      -9.5979      1.00000
     36      -9.5401      1.00000
     37      -8.1948      1.00000
     38      -8.0789      1.00000
     39      -8.0788      1.00000
     40      -7.9964      1.00000
     41      -7.9573      1.00000
     42      -7.8495      1.00000
     43      -7.8211      1.00000
     44      -7.8211      1.00000
     45      -7.7903      1.00000
     46      -7.6659      1.00000
     47      -7.6659      1.00000
     48      -7.6285      1.00000
     49      -7.0552      1.00000
     50      -7.0551      1.00000
     51      -7.0011      1.00000
     52      -6.8782      1.00000
     53      -6.4445      1.00000
     54      -6.4390      1.00000
     55      -6.4389      1.00000
     56      -6.4033      1.00000
     57      -6.2970      1.00000
     58      -6.2446      1.00000
     59      -6.2445      1.00000
     60      -6.1365      1.00000
     61      -6.0172      1.00000
     62      -5.9074      1.00000
     63      -5.9073      1.00000
     64      -5.8020      1.00000
     65      -5.7120      1.00000
     66      -5.7120      1.00000
     67      -5.5906      1.00000
     68      -5.4003      1.00000
     69      -5.1754      1.00000
     70      -5.1754      1.00000
     71      -5.1577      1.00000
     72      -5.0018      1.00000
     73      -4.9194      1.00000
     74      -4.8371      1.00000
     75      -4.8199      1.00000
     76      -4.8198      1.00000
     77      -4.3294      1.00000
     78      -4.2929      1.00000
     79      -4.2779      1.00000
     80      -4.2778      1.00000
     81      -4.0729      1.00000
     82      -4.0728      1.00000
     83      -3.9558      1.00000
     84      -3.9202      1.00000
     85      -3.6200      1.00000
     86      -3.5380      1.00000
     87      -3.4752      1.00000
     88      -3.4751      1.00000
     89      -2.9748      1.00000
     90      -2.9115      1.00000
     91      -2.7122      1.00000
     92      -2.7122      1.00000
     93      -2.5963      1.00000
     94      -2.5528      1.00000
     95      -2.5528      1.00000
     96      -2.5344      1.00000
     97      -2.4463      1.00000
     98      -2.4463      1.00000
     99      -2.3573      1.00000
    100      -2.3533      1.00000
    101      -2.2664      1.00000
    102      -2.2522      1.00000
    103      -2.2521      1.00000
    104      -2.1771      1.00000
    105      -2.0977      1.00000
    106      -2.0977      1.00000
    107      -1.9953      1.00000
    108      -1.9784      1.00000
    109      -1.9413      1.00000
    110      -1.9413      1.00000
    111      -1.7864      1.00000
    112      -1.7622      1.00000
    113      -1.7186      1.00000
    114      -1.5775      1.00000
    115      -1.4092      1.00000
    116      -1.4092      1.00000
    117      -1.3800      1.00000
    118      -1.1172      1.00000
    119      -1.1172      1.00000
    120      -0.9423      1.00000
    121      -0.5299      1.00000
    122      -0.5298      1.00000
    123      -0.4885      1.00000
    124      -0.3502      1.00000
    125      -0.2080      1.00000
    126      -0.2079      1.00000
    127      -0.1986      1.00000
    128      -0.1975      1.00000
    129      -0.1418      1.00000
    130      -0.0563      1.00000
    131      -0.0016      1.00000
    132      -0.0016      1.00000
    133       0.0195      1.00000
    134       0.0556      1.00000
    135       0.1489      1.00000
    136       0.1490      1.00000
    137       0.2033      1.00000
    138       0.2357      1.00000
    139       0.4215      1.00000
    140       0.4216      1.00000
    141       1.0085      1.00000
    142       1.0087      1.00000
    143       1.1272      1.00000
    144       1.2602      1.00000
    145       4.1702      0.00000
    146       4.1704      0.00000
    147       4.2199      0.00000
    148       4.3987      0.00000
    149       4.6760      0.00000
    150       4.6984      0.00000
    151       4.6986      0.00000
    152       4.7342      0.00000
    153       4.9010      0.00000
    154       5.1304      0.00000
    155       5.1304      0.00000
    156       5.1871      0.00000
    157       5.4957      0.00000
    158       6.1195      0.00000
    159       6.1195      0.00000
    160       6.2073      0.00000
    161       6.5055      0.00000
    162       6.6949      0.00000
    163       6.9384      0.00000
    164       6.9384      0.00000
    165       6.9732      0.00000
    166       7.2808      0.00000
    167       7.4210      0.00000
    168       7.4211      0.00000
    169       7.5138      0.00000
    170       7.5433      0.00000
    171       7.7336      0.00000
    172       7.7337      0.00000
    173       7.9692      0.00000
    174       8.1755      0.00000
    175       8.1755      0.00000
    176       8.1920      0.00000
    177       8.2860      0.00000
    178       8.5026      0.00000
    179       8.5026      0.00000
    180       8.7810      0.00000

 k-point     2 :       0.0000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.6356      1.00000
      2     -21.6299      1.00000
      3     -21.4891      1.00000
      4     -21.4871      1.00000
      5     -21.1729      1.00000
      6     -21.1687      1.00000
      7     -21.1477      1.00000
      8     -21.1359      1.00000
      9     -19.2884      1.00000
     10     -19.2814      1.00000
     11     -19.2650      1.00000
     12     -19.2645      1.00000
     13     -18.9668      1.00000
     14     -18.9372      1.00000
     15     -18.9132      1.00000
     16     -18.8944      1.00000
     17     -18.0470      1.00000
     18     -18.0432      1.00000
     19     -18.0034      1.00000
     20     -17.9920      1.00000
     21     -14.1690      1.00000
     22     -14.1077      1.00000
     23     -14.0867      1.00000
     24     -14.0485      1.00000
     25     -13.5603      1.00000
     26     -13.5509      1.00000
     27     -13.5076      1.00000
     28     -13.4942      1.00000
     29     -10.6635      1.00000
     30     -10.6622      1.00000
     31     -10.6441      1.00000
     32     -10.6134      1.00000
     33      -9.8001      1.00000
     34      -9.6592      1.00000
     35      -9.6337      1.00000
     36      -9.6062      1.00000
     37      -8.1983      1.00000
     38      -8.1541      1.00000
     39      -8.1532      1.00000
     40      -8.0426      1.00000
     41      -7.9571      1.00000
     42      -7.8987      1.00000
     43      -7.8665      1.00000
     44      -7.8584      1.00000
     45      -7.6599      1.00000
     46      -7.6269      1.00000
     47      -7.6002      1.00000
     48      -7.5394      1.00000
     49      -7.1637      1.00000
     50      -7.0191      1.00000
     51      -7.0040      1.00000
     52      -6.9580      1.00000
     53      -6.4465      1.00000
     54      -6.4388      1.00000
     55      -6.4040      1.00000
     56      -6.3957      1.00000
     57      -6.3200      1.00000
     58      -6.2897      1.00000
     59      -6.2602      1.00000
     60      -6.1779      1.00000
     61      -6.0119      1.00000
     62      -5.9195      1.00000
     63      -5.8646      1.00000
     64      -5.8048      1.00000
     65      -5.7411      1.00000
     66      -5.5180      1.00000
     67      -5.4055      1.00000
     68      -5.3670      1.00000
     69      -5.3438      1.00000
     70      -5.2705      1.00000
     71      -5.0455      1.00000
     72      -5.0200      1.00000
     73      -4.9468      1.00000
     74      -4.9004      1.00000
     75      -4.8876      1.00000
     76      -4.8539      1.00000
     77      -4.2855      1.00000
     78      -4.2511      1.00000
     79      -4.2275      1.00000
     80      -4.1798      1.00000
     81      -4.0565      1.00000
     82      -4.0016      1.00000
     83      -3.9711      1.00000
     84      -3.9704      1.00000
     85      -3.6105      1.00000
     86      -3.5547      1.00000
     87      -3.5359      1.00000
     88      -3.4969      1.00000
     89      -2.8643      1.00000
     90      -2.8077      1.00000
     91      -2.7960      1.00000
     92      -2.6849      1.00000
     93      -2.6221      1.00000
     94      -2.6028      1.00000
     95      -2.5643      1.00000
     96      -2.4727      1.00000
     97      -2.4403      1.00000
     98      -2.3804      1.00000
     99      -2.3435      1.00000
    100      -2.3384      1.00000
    101      -2.2827      1.00000
    102      -2.2401      1.00000
    103      -2.2026      1.00000
    104      -2.1928      1.00000
    105      -2.0836      1.00000
    106      -2.0586      1.00000
    107      -2.0052      1.00000
    108      -1.9815      1.00000
    109      -1.8852      1.00000
    110      -1.8366      1.00000
    111      -1.7660      1.00000
    112      -1.7241      1.00000
    113      -1.6441      1.00000
    114      -1.6432      1.00000
    115      -1.4976      1.00000
    116      -1.4509      1.00000
    117      -1.3423      1.00000
    118      -1.1910      1.00000
    119      -1.0541      1.00000
    120      -0.9307      1.00000
    121      -0.5136      1.00000
    122      -0.4811      1.00000
    123      -0.4009      1.00000
    124      -0.3216      1.00000
    125      -0.2107      1.00000
    126      -0.2010      1.00000
    127      -0.2008      1.00000
    128      -0.1984      1.00000
    129      -0.0651      1.00000
    130      -0.0187      1.00000
    131       0.0484      1.00000
    132       0.0545      1.00000
    133       0.0817      1.00000
    134       0.0861      1.00000
    135       0.1805      1.00000
    136       0.1837      1.00000
    137       0.2051      1.00000
    138       0.3026      1.00000
    139       0.3569      1.00000
    140       0.3648      1.00000
    141       1.0034      1.00000
    142       1.0638      1.00000
    143       1.1196      1.00000
    144       1.2256      1.00000
    145       4.1159      0.00000
    146       4.1542      0.00000
    147       4.1953      0.00000
    148       4.2957      0.00000
    149       4.5794      0.00000
    150       4.6419      0.00000
    151       4.7442      0.00000
    152       4.7445      0.00000
    153       5.0122      0.00000
    154       5.1276      0.00000
    155       5.2379      0.00000
    156       5.2571      0.00000
    157       5.8139      0.00000
    158       6.2562      0.00000
    159       6.3198      0.00000
    160       6.3503      0.00000
    161       6.6101      0.00000
    162       6.8378      0.00000
    163       6.8792      0.00000
    164       6.8964      0.00000
    165       7.0291      0.00000
    166       7.3780      0.00000
    167       7.3870      0.00000
    168       7.4229      0.00000
    169       7.4293      0.00000
    170       7.5701      0.00000
    171       7.5781      0.00000
    172       7.8594      0.00000
    173       7.9715      0.00000
    174       8.1254      0.00000
    175       8.1536      0.00000
    176       8.2964      0.00000
    177       8.4363      0.00000
    178       8.4758      0.00000
    179       8.7042      0.00000
    180       9.1894      0.00000

 k-point     3 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.5524      1.00000
      2     -21.5520      1.00000
      3     -21.5513      1.00000
      4     -21.5510      1.00000
      5     -21.1720      1.00000
      6     -21.1719      1.00000
      7     -21.1389      1.00000
      8     -21.1388      1.00000
      9     -19.2681      1.00000
     10     -19.2678      1.00000
     11     -19.2605      1.00000
     12     -19.2601      1.00000
     13     -18.9548      1.00000
     14     -18.9548      1.00000
     15     -18.9057      1.00000
     16     -18.9056      1.00000
     17     -18.0583      1.00000
     18     -18.0582      1.00000
     19     -18.0505      1.00000
     20     -18.0504      1.00000
     21     -14.1205      1.00000
     22     -14.1203      1.00000
     23     -14.0586      1.00000
     24     -14.0584      1.00000
     25     -13.5452      1.00000
     26     -13.5450      1.00000
     27     -13.5385      1.00000
     28     -13.5383      1.00000
     29     -10.6101      1.00000
     30     -10.6100      1.00000
     31     -10.5774      1.00000
     32     -10.5772      1.00000
     33      -9.8358      1.00000
     34      -9.8358      1.00000
     35      -9.6552      1.00000
     36      -9.6551      1.00000
     37      -8.1849      1.00000
     38      -8.1848      1.00000
     39      -8.1392      1.00000
     40      -8.1391      1.00000
     41      -7.9620      1.00000
     42      -7.9619      1.00000
     43      -7.8363      1.00000
     44      -7.8363      1.00000
     45      -7.6788      1.00000
     46      -7.6787      1.00000
     47      -7.5119      1.00000
     48      -7.5118      1.00000
     49      -7.1029      1.00000
     50      -7.1029      1.00000
     51      -7.0244      1.00000
     52      -7.0243      1.00000
     53      -6.4140      1.00000
     54      -6.4139      1.00000
     55      -6.4029      1.00000
     56      -6.4028      1.00000
     57      -6.3091      1.00000
     58      -6.3090      1.00000
     59      -6.2687      1.00000
     60      -6.2686      1.00000
     61      -5.9096      1.00000
     62      -5.9095      1.00000
     63      -5.8651      1.00000
     64      -5.8651      1.00000
     65      -5.5119      1.00000
     66      -5.5118      1.00000
     67      -5.4813      1.00000
     68      -5.4812      1.00000
     69      -5.1805      1.00000
     70      -5.1804      1.00000
     71      -5.0648      1.00000
     72      -5.0648      1.00000
     73      -4.9555      1.00000
     74      -4.9554      1.00000
     75      -4.9192      1.00000
     76      -4.9192      1.00000
     77      -4.2418      1.00000
     78      -4.2418      1.00000
     79      -4.2291      1.00000
     80      -4.2290      1.00000
     81      -3.9464      1.00000
     82      -3.9463      1.00000
     83      -3.9368      1.00000
     84      -3.9367      1.00000
     85      -3.6141      1.00000
     86      -3.6141      1.00000
     87      -3.5587      1.00000
     88      -3.5587      1.00000
     89      -2.7648      1.00000
     90      -2.7648      1.00000
     91      -2.7507      1.00000
     92      -2.7506      1.00000
     93      -2.5822      1.00000
     94      -2.5822      1.00000
     95      -2.5386      1.00000
     96      -2.5385      1.00000
     97      -2.4309      1.00000
     98      -2.4309      1.00000
     99      -2.3410      1.00000
    100      -2.3410      1.00000
    101      -2.1809      1.00000
    102      -2.1808      1.00000
    103      -2.1660      1.00000
    104      -2.1660      1.00000
    105      -2.0684      1.00000
    106      -2.0683      1.00000
    107      -1.9995      1.00000
    108      -1.9995      1.00000
    109      -1.7712      1.00000
    110      -1.7711      1.00000
    111      -1.7406      1.00000
    112      -1.7405      1.00000
    113      -1.6100      1.00000
    114      -1.6099      1.00000
    115      -1.5610      1.00000
    116      -1.5609      1.00000
    117      -1.2951      1.00000
    118      -1.2950      1.00000
    119      -0.9754      1.00000
    120      -0.9754      1.00000
    121      -0.4079      1.00000
    122      -0.4078      1.00000
    123      -0.3779      1.00000
    124      -0.3778      1.00000
    125      -0.2348      1.00000
    126      -0.2348      1.00000
    127      -0.1958      1.00000
    128      -0.1957      1.00000
    129       0.0216      1.00000
    130       0.0216      1.00000
    131       0.0801      1.00000
    132       0.0801      1.00000
    133       0.1633      1.00000
    134       0.1633      1.00000
    135       0.2043      1.00000
    136       0.2044      1.00000
    137       0.2947      1.00000
    138       0.2948      1.00000
    139       0.3829      1.00000
    140       0.3830      1.00000
    141       1.0643      1.00000
    142       1.0643      1.00000
    143       1.1495      1.00000
    144       1.1496      1.00000
    145       4.1424      0.00000
    146       4.1427      0.00000
    147       4.1505      0.00000
    148       4.1508      0.00000
    149       4.6220      0.00000
    150       4.6220      0.00000
    151       4.7661      0.00000
    152       4.7661      0.00000
    153       5.1898      0.00000
    154       5.1900      0.00000
    155       5.1916      0.00000
    156       5.1916      0.00000
    157       6.4130      0.00000
    158       6.4130      0.00000
    159       6.5974      0.00000
    160       6.5975      0.00000
    161       6.6977      0.00000
    162       6.6978      0.00000
    163       7.0977      0.00000
    164       7.0978      0.00000
    165       7.1894      0.00000
    166       7.1894      0.00000
    167       7.2800      0.00000
    168       7.2801      0.00000
    169       7.3828      0.00000
    170       7.3828      0.00000
    171       7.6630      0.00000
    172       7.6631      0.00000
    173       7.8996      0.00000
    174       7.8996      0.00000
    175       8.2635      0.00000
    176       8.2636      0.00000
    177       8.3471      0.00000
    178       8.3472      0.00000
    179       8.7446      0.00000
    180       8.7447      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5909      1.00000
      2     -21.5835      1.00000
      3     -21.3833      1.00000
      4     -21.3830      1.00000
      5     -21.0676      1.00000
      6     -21.0535      1.00000
      7     -21.0531      1.00000
      8     -21.0299      1.00000
      9     -19.1984      1.00000
     10     -19.1982      1.00000
     11     -19.1711      1.00000
     12     -19.1669      1.00000
     13     -18.8497      1.00000
     14     -18.8017      1.00000
     15     -18.8014      1.00000
     16     -18.7669      1.00000
     17     -17.9603      1.00000
     18     -17.9603      1.00000
     19     -17.9049      1.00000
     20     -17.8911      1.00000
     21     -14.1744      1.00000
     22     -14.0876      1.00000
     23     -14.0876      1.00000
     24     -14.0262      1.00000
     25     -13.5367      1.00000
     26     -13.5365      1.00000
     27     -13.4709      1.00000
     28     -13.4504      1.00000
     29     -10.6812      1.00000
     30     -10.6811      1.00000
     31     -10.6645      1.00000
     32     -10.6142      1.00000
     33      -9.6259      1.00000
     34      -9.6259      1.00000
     35      -9.5830      1.00000
     36      -9.5272      1.00000
     37      -8.1098      1.00000
     38      -7.9674      1.00000
     39      -7.9673      1.00000
     40      -7.8904      1.00000
     41      -7.8647      1.00000
     42      -7.8085      1.00000
     43      -7.7593      1.00000
     44      -7.7593      1.00000
     45      -7.7464      1.00000
     46      -7.5837      1.00000
     47      -7.5837      1.00000
     48      -7.4982      1.00000
     49      -6.9548      1.00000
     50      -6.9547      1.00000
     51      -6.9010      1.00000
     52      -6.7426      1.00000
     53      -6.3348      1.00000
     54      -6.3348      1.00000
     55      -6.3144      1.00000
     56      -6.2516      1.00000
     57      -6.2182      1.00000
     58      -6.0885      1.00000
     59      -6.0884      1.00000
     60      -5.9989      1.00000
     61      -5.9141      1.00000
     62      -5.8045      1.00000
     63      -5.8045      1.00000
     64      -5.6621      1.00000
     65      -5.6087      1.00000
     66      -5.6086      1.00000
     67      -5.5056      1.00000
     68      -5.3344      1.00000
     69      -5.0967      1.00000
     70      -5.0967      1.00000
     71      -5.0431      1.00000
     72      -4.9206      1.00000
     73      -4.8440      1.00000
     74      -4.7305      1.00000
     75      -4.7305      1.00000
     76      -4.7203      1.00000
     77      -4.2759      1.00000
     78      -4.2313      1.00000
     79      -4.2211      1.00000
     80      -4.2210      1.00000
     81      -4.0311      1.00000
     82      -4.0311      1.00000
     83      -3.9147      1.00000
     84      -3.8835      1.00000
     85      -3.5616      1.00000
     86      -3.4870      1.00000
     87      -3.3874      1.00000
     88      -3.3874      1.00000
     89      -2.8208      1.00000
     90      -2.5834      1.00000
     91      -2.5834      1.00000
     92      -2.5760      1.00000
     93      -2.3213      1.00000
     94      -2.3213      1.00000
     95      -2.2727      1.00000
     96      -2.1054      1.00000
     97      -2.0851      1.00000
     98      -2.0569      1.00000
     99      -1.9862      1.00000
    100      -1.9862      1.00000
    101      -1.8106      1.00000
    102      -1.8077      1.00000
    103      -1.7930      1.00000
    104      -1.7930      1.00000
    105      -1.6630      1.00000
    106      -1.5726      1.00000
    107      -1.5647      1.00000
    108      -1.5647      1.00000
    109      -1.4706      1.00000
    110      -1.4516      1.00000
    111      -1.4452      1.00000
    112      -1.4451      1.00000
    113      -1.1625      1.00000
    114      -1.1609      1.00000
    115      -1.1608      1.00000
    116      -1.1336      1.00000
    117      -0.9776      1.00000
    118      -0.7340      1.00000
    119      -0.7339      1.00000
    120      -0.5442      1.00000
    121      -0.1783      1.00000
    122       0.0078      1.00000
    123       0.0078      1.00000
    124       0.1147      1.00000
    125       1.2604      1.00000
    126       1.3213      1.00000
    127       1.3393      1.00000
    128       1.3394      1.00000
    129       1.5834      1.00000
    130       1.6003      1.00000
    131       1.6004      1.00000
    132       1.6081      1.00000
    133       2.1306      0.00000
    134       2.1307      0.00000
    135       2.3325      0.00000
    136       2.3399      0.00000
    137       2.7805      0.00000
    138       2.8084      0.00000
    139       2.9829      0.00000
    140       2.9830      0.00000
    141       3.3925      0.00000
    142       3.3927      0.00000
    143       3.4653      0.00000
    144       3.4657      0.00000
    145       4.3176      0.00000
    146       4.3236      0.00000
    147       4.3237      0.00000
    148       4.4781      0.00000
    149       4.8619      0.00000
    150       4.8768      0.00000
    151       4.8769      0.00000
    152       4.9300      0.00000
    153       5.0218      0.00000
    154       5.2025      0.00000
    155       5.2026      0.00000
    156       5.2515      0.00000
    157       5.5834      0.00000
    158       6.2470      0.00000
    159       6.2470      0.00000
    160       6.3020      0.00000
    161       6.5904      0.00000
    162       6.7196      0.00000
    163       7.0464      0.00000
    164       7.0464      0.00000
    165       7.0952      0.00000
    166       7.3454      0.00000
    167       7.4527      0.00000
    168       7.4528      0.00000
    169       7.5634      0.00000
    170       7.6694      0.00000
    171       7.8028      0.00000
    172       7.8029      0.00000
    173       7.9958      0.00000
    174       8.2211      0.00000
    175       8.2211      0.00000
    176       8.2677      0.00000
    177       8.4811      0.00000
    178       8.6291      0.00000
    179       8.6291      0.00000
    180       8.8161      0.00000

 k-point     2 :       0.0000   -0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.5517      1.00000
      2     -21.5463      1.00000
      3     -21.4045      1.00000
      4     -21.4025      1.00000
      5     -21.0669      1.00000
      6     -21.0624      1.00000
      7     -21.0415      1.00000
      8     -21.0297      1.00000
      9     -19.1860      1.00000
     10     -19.1792      1.00000
     11     -19.1636      1.00000
     12     -19.1632      1.00000
     13     -18.8461      1.00000
     14     -18.8170      1.00000
     15     -18.7926      1.00000
     16     -18.7731      1.00000
     17     -17.9884      1.00000
     18     -17.9844      1.00000
     19     -17.9444      1.00000
     20     -17.9323      1.00000
     21     -14.1487      1.00000
     22     -14.0878      1.00000
     23     -14.0672      1.00000
     24     -14.0288      1.00000
     25     -13.5413      1.00000
     26     -13.5319      1.00000
     27     -13.4893      1.00000
     28     -13.4755      1.00000
     29     -10.6257      1.00000
     30     -10.6248      1.00000
     31     -10.6082      1.00000
     32     -10.5767      1.00000
     33      -9.7840      1.00000
     34      -9.6455      1.00000
     35      -9.6184      1.00000
     36      -9.5904      1.00000
     37      -8.1227      1.00000
     38      -8.0739      1.00000
     39      -8.0639      1.00000
     40      -7.9640      1.00000
     41      -7.8564      1.00000
     42      -7.8145      1.00000
     43      -7.7931      1.00000
     44      -7.7501      1.00000
     45      -7.6049      1.00000
     46      -7.5405      1.00000
     47      -7.5135      1.00000
     48      -7.4669      1.00000
     49      -7.0648      1.00000
     50      -6.9195      1.00000
     51      -6.9074      1.00000
     52      -6.8341      1.00000
     53      -6.3402      1.00000
     54      -6.3235      1.00000
     55      -6.2759      1.00000
     56      -6.2695      1.00000
     57      -6.2219      1.00000
     58      -6.1443      1.00000
     59      -6.1085      1.00000
     60      -6.0443      1.00000
     61      -5.8943      1.00000
     62      -5.8149      1.00000
     63      -5.7264      1.00000
     64      -5.6449      1.00000
     65      -5.6405      1.00000
     66      -5.4242      1.00000
     67      -5.3257      1.00000
     68      -5.3046      1.00000
     69      -5.2718      1.00000
     70      -5.1836      1.00000
     71      -4.9627      1.00000
     72      -4.9515      1.00000
     73      -4.8741      1.00000
     74      -4.8000      1.00000
     75      -4.7649      1.00000
     76      -4.7548      1.00000
     77      -4.2293      1.00000
     78      -4.2019      1.00000
     79      -4.1722      1.00000
     80      -4.1309      1.00000
     81      -3.9971      1.00000
     82      -3.9302      1.00000
     83      -3.9232      1.00000
     84      -3.9220      1.00000
     85      -3.5610      1.00000
     86      -3.4884      1.00000
     87      -3.4724      1.00000
     88      -3.4079      1.00000
     89      -2.6805      1.00000
     90      -2.5669      1.00000
     91      -2.5337      1.00000
     92      -2.4579      1.00000
     93      -2.3303      1.00000
     94      -2.3066      1.00000
     95      -2.2279      1.00000
     96      -2.1691      1.00000
     97      -2.0693      1.00000
     98      -1.9575      1.00000
     99      -1.9533      1.00000
    100      -1.9287      1.00000
    101      -1.8525      1.00000
    102      -1.8339      1.00000
    103      -1.8334      1.00000
    104      -1.7501      1.00000
    105      -1.6222      1.00000
    106      -1.5889      1.00000
    107      -1.5735      1.00000
    108      -1.5669      1.00000
    109      -1.5081      1.00000
    110      -1.4177      1.00000
    111      -1.4019      1.00000
    112      -1.3440      1.00000
    113      -1.2325      1.00000
    114      -1.1734      1.00000
    115      -1.1698      1.00000
    116      -1.1597      1.00000
    117      -0.9879      1.00000
    118      -0.8346      1.00000
    119      -0.7045      1.00000
    120      -0.5843      1.00000
    121       0.0125      1.00000
    122       0.1489      1.00000
    123       0.1657      1.00000
    124       0.2390      1.00000
    125       1.2776      1.00000
    126       1.3293      1.00000
    127       1.3348      1.00000
    128       1.3448      1.00000
    129       1.5760      1.00000
    130       1.5785      1.00000
    131       1.6019      1.00000
    132       1.6070      1.00000
    133       2.1551      0.00000
    134       2.1570      0.00000
    135       2.3030      0.00000
    136       2.3045      0.00000
    137       2.8068      0.00000
    138       2.8272      0.00000
    139       2.9338      0.00000
    140       2.9556      0.00000
    141       3.3954      0.00000
    142       3.4197      0.00000
    143       3.4609      0.00000
    144       3.4637      0.00000
    145       4.2666      0.00000
    146       4.2986      0.00000
    147       4.3020      0.00000
    148       4.3996      0.00000
    149       4.7072      0.00000
    150       4.8592      0.00000
    151       4.8882      0.00000
    152       4.9400      0.00000
    153       5.1000      0.00000
    154       5.2624      0.00000
    155       5.2730      0.00000
    156       5.3178      0.00000
    157       5.9329      0.00000
    158       6.3214      0.00000
    159       6.4140      0.00000
    160       6.4835      0.00000
    161       6.6745      0.00000
    162       6.9113      0.00000
    163       6.9289      0.00000
    164       7.0160      0.00000
    165       7.1802      0.00000
    166       7.4480      0.00000
    167       7.4710      0.00000
    168       7.4808      0.00000
    169       7.4924      0.00000
    170       7.6650      0.00000
    171       7.7164      0.00000
    172       8.0064      0.00000
    173       8.0086      0.00000
    174       8.1765      0.00000
    175       8.2004      0.00000
    176       8.3395      0.00000
    177       8.4979      0.00000
    178       8.6553      0.00000
    179       8.7889      0.00000
    180       9.3221      0.00000

 k-point     3 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.4680      1.00000
      2     -21.4676      1.00000
      3     -21.4670      1.00000
      4     -21.4667      1.00000
      5     -21.0658      1.00000
      6     -21.0657      1.00000
      7     -21.0327      1.00000
      8     -21.0326      1.00000
      9     -19.1657      1.00000
     10     -19.1653      1.00000
     11     -19.1582      1.00000
     12     -19.1578      1.00000
     13     -18.8346      1.00000
     14     -18.8345      1.00000
     15     -18.7848      1.00000
     16     -18.7848      1.00000
     17     -18.0000      1.00000
     18     -18.0000      1.00000
     19     -17.9917      1.00000
     20     -17.9917      1.00000
     21     -14.1005      1.00000
     22     -14.1004      1.00000
     23     -14.0393      1.00000
     24     -14.0392      1.00000
     25     -13.5265      1.00000
     26     -13.5263      1.00000
     27     -13.5198      1.00000
     28     -13.5196      1.00000
     29     -10.5715      1.00000
     30     -10.5713      1.00000
     31     -10.5403      1.00000
     32     -10.5401      1.00000
     33      -9.8208      1.00000
     34      -9.8208      1.00000
     35      -9.6395      1.00000
     36      -9.6394      1.00000
     37      -8.1090      1.00000
     38      -8.1090      1.00000
     39      -8.0718      1.00000
     40      -8.0718      1.00000
     41      -7.8614      1.00000
     42      -7.8613      1.00000
     43      -7.7277      1.00000
     44      -7.7276      1.00000
     45      -7.6069      1.00000
     46      -7.6068      1.00000
     47      -7.4533      1.00000
     48      -7.4532      1.00000
     49      -6.9939      1.00000
     50      -6.9939      1.00000
     51      -6.9278      1.00000
     52      -6.9277      1.00000
     53      -6.2985      1.00000
     54      -6.2984      1.00000
     55      -6.2849      1.00000
     56      -6.2849      1.00000
     57      -6.1882      1.00000
     58      -6.1882      1.00000
     59      -6.1259      1.00000
     60      -6.1258      1.00000
     61      -5.7902      1.00000
     62      -5.7901      1.00000
     63      -5.6898      1.00000
     64      -5.6897      1.00000
     65      -5.4290      1.00000
     66      -5.4289      1.00000
     67      -5.4149      1.00000
     68      -5.4148      1.00000
     69      -5.0913      1.00000
     70      -5.0911      1.00000
     71      -4.9955      1.00000
     72      -4.9954      1.00000
     73      -4.8692      1.00000
     74      -4.8691      1.00000
     75      -4.8184      1.00000
     76      -4.8183      1.00000
     77      -4.1930      1.00000
     78      -4.1930      1.00000
     79      -4.1794      1.00000
     80      -4.1793      1.00000
     81      -3.8763      1.00000
     82      -3.8762      1.00000
     83      -3.8519      1.00000
     84      -3.8518      1.00000
     85      -3.5521      1.00000
     86      -3.5520      1.00000
     87      -3.4998      1.00000
     88      -3.4998      1.00000
     89      -2.4772      1.00000
     90      -2.4771      1.00000
     91      -2.4620      1.00000
     92      -2.4619      1.00000
     93      -2.2842      1.00000
     94      -2.2841      1.00000
     95      -2.2801      1.00000
     96      -2.2801      1.00000
     97      -1.9761      1.00000
     98      -1.9761      1.00000
     99      -1.9109      1.00000
    100      -1.9109      1.00000
    101      -1.8286      1.00000
    102      -1.8285      1.00000
    103      -1.8009      1.00000
    104      -1.8009      1.00000
    105      -1.5836      1.00000
    106      -1.5835      1.00000
    107      -1.5753      1.00000
    108      -1.5752      1.00000
    109      -1.4476      1.00000
    110      -1.4476      1.00000
    111      -1.3432      1.00000
    112      -1.3431      1.00000
    113      -1.2287      1.00000
    114      -1.2285      1.00000
    115      -1.1878      1.00000
    116      -1.1877      1.00000
    117      -0.9603      1.00000
    118      -0.9602      1.00000
    119      -0.6559      1.00000
    120      -0.6559      1.00000
    121       0.2834      1.00000
    122       0.2835      1.00000
    123       0.3523      1.00000
    124       0.3524      1.00000
    125       1.3161      1.00000
    126       1.3162      1.00000
    127       1.3394      1.00000
    128       1.3395      1.00000
    129       1.5697      1.00000
    130       1.5697      1.00000
    131       1.5993      1.00000
    132       1.5993      1.00000
    133       2.2236      0.00000
    134       2.2237      0.00000
    135       2.2276      0.00000
    136       2.2277      0.00000
    137       2.8654      0.00000
    138       2.8655      0.00000
    139       2.8830      0.00000
    140       2.8830      0.00000
    141       3.4295      0.00000
    142       3.4296      0.00000
    143       3.4500      0.00000
    144       3.4501      0.00000
    145       4.2772      0.00000
    146       4.2775      0.00000
    147       4.2782      0.00000
    148       4.2785      0.00000
    149       4.7769      0.00000
    150       4.7770      0.00000
    151       4.9503      0.00000
    152       4.9503      0.00000
    153       5.2290      0.00000
    154       5.2291      0.00000
    155       5.2952      0.00000
    156       5.2953      0.00000
    157       6.4687      0.00000
    158       6.4688      0.00000
    159       6.7378      0.00000
    160       6.7379      0.00000
    161       6.7530      0.00000
    162       6.7531      0.00000
    163       7.1910      0.00000
    164       7.1912      0.00000
    165       7.2355      0.00000
    166       7.2356      0.00000
    167       7.4462      0.00000
    168       7.4464      0.00000
    169       7.5441      0.00000
    170       7.5441      0.00000
    171       7.7071      0.00000
    172       7.7072      0.00000
    173       8.0121      0.00000
    174       8.0122      0.00000
    175       8.3232      0.00000
    176       8.3232      0.00000
    177       8.4169      0.00000
    178       8.4170      0.00000
    179       8.8666      0.00000
    180       8.8668      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
  9.971  13.254   0.003   0.001   0.003  -0.008  -0.003  -0.009
 13.254  17.617   0.004   0.001   0.004  -0.011  -0.004  -0.011
  0.003   0.004  -4.136  -0.001  -0.003   8.099   0.001   0.006
  0.001   0.001  -0.001  -4.132  -0.001   0.001   8.090   0.002
  0.003   0.004  -0.003  -0.001  -4.138   0.006   0.002   8.101
 -0.008  -0.011   8.099   0.001   0.006 -17.981  -0.003  -0.014
 -0.003  -0.004   0.001   8.090   0.002  -0.003 -17.963  -0.003
 -0.009  -0.011   0.006   0.002   8.101  -0.014  -0.003 -17.985
 pseudopotential strength for first ion, spin component:           2
  9.970  13.253   0.003   0.001   0.003  -0.008  -0.003  -0.009
 13.253  17.616   0.004   0.001   0.004  -0.011  -0.004  -0.012
  0.003   0.004  -4.137  -0.001  -0.003   8.099   0.002   0.007
  0.001   0.001  -0.001  -4.132  -0.002   0.002   8.090   0.003
  0.003   0.004  -0.003  -0.002  -4.137   0.007   0.003   8.100
 -0.008  -0.011   8.099   0.002   0.007 -17.983  -0.004  -0.014
 -0.003  -0.004   0.002   8.090   0.003  -0.004 -17.962  -0.005
 -0.009  -0.012   0.007   0.003   8.100  -0.014  -0.005 -17.985
 total augmentation occupancy for first ion, spin component:           1
  7.433  -3.270   0.049  -0.050   0.033   0.015   0.008   0.016
 -3.270   1.523  -0.067   0.010  -0.065  -0.011  -0.009  -0.013
  0.049  -0.067   1.503  -0.026  -0.087   0.129   0.001   0.000
 -0.050   0.010  -0.026   1.642   0.010   0.001   0.126   0.002
  0.033  -0.065  -0.087   0.010   1.518   0.000   0.002   0.133
  0.015  -0.011   0.129   0.001   0.000   0.013   0.000   0.001
  0.008  -0.009   0.001   0.126   0.002   0.000   0.011  -0.000
  0.016  -0.013   0.000   0.002   0.133   0.001  -0.000   0.013
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001   0.000  -0.001   0.000   0.000  -0.000   0.000
 -0.001   0.001  -0.001   0.001  -0.002  -0.000   0.000  -0.000
  0.000  -0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000
 -0.001   0.001  -0.000   0.002  -0.003   0.000   0.000  -0.000
  0.000  -0.002  -0.000  -0.003   0.003  -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        0.836   1.730   0.000   2.566
  2        0.843   1.731   0.000   2.574
  3        0.837   1.690   0.000   2.527
  4        0.871   1.697   0.000   2.568
  5        0.868   1.698   0.000   2.566
  6        0.836   1.730   0.000   2.566
  7        0.843   1.731   0.000   2.574
  8        0.837   1.690   0.000   2.527
  9        0.871   1.697   0.000   2.568
 10        0.868   1.698   0.000   2.566
 11        0.836   1.730   0.000   2.566
 12        0.843   1.731   0.000   2.574
 13        0.837   1.690   0.000   2.527
 14        0.871   1.697   0.000   2.568
 15        0.868   1.698   0.000   2.565
 16        0.836   1.730   0.000   2.566
 17        0.843   1.731   0.000   2.574
 18        0.837   1.690   0.000   2.527
 19        0.871   1.697   0.000   2.568
 20        0.868   1.698   0.000   2.565
 21        0.632   0.045   0.000   0.678
 22        0.640   0.046   0.000   0.686
 23        0.639   0.047   0.000   0.687
 24        0.642   0.048   0.000   0.691
 25        0.624   0.089   0.000   0.712
 26        0.633   0.045   0.000   0.678
 27        0.640   0.046   0.000   0.686
 28        0.639   0.047   0.000   0.687
 29        0.642   0.048   0.000   0.691
 30        0.624   0.089   0.000   0.712
 31        0.633   0.045   0.000   0.678
 32        0.640   0.046   0.000   0.686
 33        0.639   0.047   0.000   0.687
 34        0.642   0.048   0.000   0.691
 35        0.624   0.089   0.000   0.712
 36        0.633   0.045   0.000   0.678
 37        0.640   0.046   0.000   0.686
 38        0.639   0.047   0.000   0.687
 39        0.642   0.048   0.000   0.691
 40        0.624   0.089   0.000   0.712
 41        1.217   2.692   0.000   3.909
 42        1.217   2.692   0.000   3.909
 43        1.217   2.692   0.000   3.909
 44        1.217   2.692   0.000   3.909
 45        1.574   3.564   0.000   5.138
 46        1.573   3.569   0.000   5.141
 47        1.576   3.554   0.000   5.130
 48        1.566   3.588   0.000   5.154
 49        1.574   3.564   0.000   5.138
 50        1.573   3.568   0.000   5.141
 51        1.576   3.554   0.000   5.130
 52        1.566   3.588   0.000   5.154
 53        1.574   3.564   0.000   5.138
 54        1.573   3.568   0.000   5.141
 55        1.576   3.554   0.000   5.130
 56        1.566   3.588   0.000   5.154
 57        1.574   3.564   0.000   5.138
 58        1.573   3.568   0.000   5.141
 59        1.576   3.554   0.000   5.130
 60        1.566   3.588   0.000   5.154
 61        1.346   2.380   0.000   3.726
 62        1.346   2.380   0.000   3.726
 63        1.346   2.380   0.000   3.726
 64        1.346   2.380   0.000   3.726
 65        0.312   0.393   7.141   7.847
 66        0.312   0.393   7.141   7.847
 67        0.312   0.393   7.141   7.847
 68        0.312   0.393   7.141   7.847
------------------------------------------------
tot       66.383 114.248  28.565 209.195
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.002   0.000   0.002
  2        0.000   0.001   0.000   0.001
  3        0.000   0.001   0.000   0.002
  4       -0.001   0.003   0.000   0.003
  5        0.001   0.010   0.000   0.011
  6       -0.000   0.002   0.000   0.002
  7        0.000   0.001   0.000   0.001
  8        0.000   0.001   0.000   0.002
  9       -0.001   0.003   0.000   0.003
 10        0.001   0.010   0.000   0.011
 11       -0.000   0.002   0.000   0.002
 12        0.000   0.001   0.000   0.001
 13        0.000   0.001   0.000   0.002
 14       -0.001   0.003   0.000   0.003
 15        0.001   0.010   0.000   0.011
 16       -0.000   0.002   0.000   0.002
 17        0.000   0.001   0.000   0.001
 18        0.000   0.001   0.000   0.002
 19       -0.001   0.003   0.000   0.003
 20        0.001   0.010   0.000   0.011
 21        0.001   0.000   0.000   0.001
 22        0.000   0.000   0.000   0.000
 23        0.001   0.000   0.000   0.001
 24        0.001  -0.000   0.000   0.001
 25       -0.001   0.001   0.000   0.000
 26        0.001   0.000   0.000   0.001
 27        0.000   0.000   0.000   0.000
 28        0.001   0.000   0.000   0.001
 29        0.001  -0.000   0.000   0.001
 30       -0.001   0.001   0.000   0.000
 31        0.001   0.000   0.000   0.001
 32        0.000   0.000   0.000   0.000
 33        0.001   0.000   0.000   0.001
 34        0.001  -0.000   0.000   0.001
 35       -0.001   0.001   0.000   0.000
 36        0.001   0.000   0.000   0.001
 37        0.000   0.000   0.000   0.000
 38        0.001   0.000   0.000   0.001
 39        0.001  -0.000   0.000   0.001
 40       -0.001   0.001   0.000   0.000
 41        0.009   0.047   0.000   0.056
 42        0.009   0.047   0.000   0.056
 43        0.009   0.047   0.000   0.056
 44        0.009   0.047   0.000   0.056
 45        0.004   0.051   0.000   0.055
 46        0.005   0.060   0.000   0.064
 47        0.005   0.080   0.000   0.084
 48        0.007   0.051   0.000   0.057
 49        0.004   0.051   0.000   0.055
 50        0.005   0.060   0.000   0.064
 51        0.005   0.080   0.000   0.084
 52        0.007   0.051   0.000   0.057
 53        0.004   0.051   0.000   0.055
 54        0.005   0.060   0.000   0.064
 55        0.005   0.080   0.000   0.084
 56        0.007   0.051   0.000   0.057
 57        0.004   0.051   0.000   0.055
 58        0.005   0.060   0.000   0.064
 59        0.005   0.080   0.000   0.084
 60        0.007   0.051   0.000   0.057
 61        0.000   0.001   0.000   0.001
 62        0.000   0.001   0.000   0.001
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65        0.013   0.021   2.492   2.526
 66        0.013   0.021   2.492   2.526
 67        0.013   0.021   2.492   2.526
 68        0.013   0.021   2.492   2.526
------------------------------------------------
tot        0.181   1.315   9.967  11.462
 
    FORLOC:  cpu time    0.0122: real time    0.0122
    FORNL :  cpu time    1.1053: real time    1.1056
    STRESS:  cpu time    1.2371: real time    1.2374
    FORCOR:  cpu time    0.0846: real time    0.0847
    OFIELD:  cpu time    0.0003: real time    0.0003

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

         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)   -6.15894

 E6    (eV) :    -4.3738
 E8    (eV) :    -1.7851
 % E8        : 28.98
    FORVDW:  cpu time    0.4604: real time    0.4606

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   432.40466   432.40466   432.40466
  Ewald   -1684.15451 -1683.97033 -2248.71984     0.14332     0.03116    -0.04827
  Hartree  2994.90872  2995.03373  3640.96231     0.14190     0.00778    -0.01513
  E(xc)   -1198.23687 -1198.23658 -1202.47172    -0.00009     0.00008    -0.00010
  Local   -5435.78699 -5436.08438 -5631.05906    -0.28809    -0.03366     0.05715
  n-local  -297.85802  -297.85806  -295.85662    -0.00191    -0.00077    -0.00042
  augment   669.88928   669.88730   667.77292     0.00251     0.00022    -0.00030
  Kinetic  4524.57809  4524.56865  4643.03464     0.00260    -0.00236     0.00760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.76006    -5.76007    -6.15184    -0.00002     0.00000     0.00001
  -------------------------------------------------------------------------------------
  Total      -0.01570    -0.01509    -0.08455     0.00023     0.00246     0.00054
  in kB      -0.03271    -0.03143    -0.17610     0.00047     0.00512     0.00112
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :      769.20
      direct lattice vectors                 reciprocal lattice vectors
    12.239702872 -0.000029910  0.000017105     0.081701330  0.000000200 -0.000000113
    -0.000029910 12.239838387  0.000036965     0.000000200  0.081700425 -0.000000238
     0.000007095  0.000014976  5.134405481    -0.000000272 -0.000000588  0.194764516

  length of vectors
    12.239702872 12.239838387  5.134405481     0.081701330  0.081700425  0.194764516


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.612E+02 0.706E+02 0.106E+03   -.640E+02 -.733E+02 -.107E+03   0.288E+01 0.272E+01 0.979E+00
   -.635E+02 0.171E+03 0.462E+02   0.617E+02 -.172E+03 -.489E+02   0.178E+01 0.134E+01 0.275E+01
   -.783E+02 0.178E+03 0.215E+02   0.823E+02 -.178E+03 -.218E+02   -.409E+01 0.764E-01 0.293E+00
   -.114E+02 0.148E+03 0.421E+02   0.101E+02 -.151E+03 -.473E+02   0.128E+01 0.259E+01 0.512E+01
   0.215E+02 -.899E+01 0.339E+02   -.169E+02 0.816E+01 -.377E+02   -.455E+01 0.850E+00 0.379E+01
   -.612E+02 -.706E+02 0.106E+03   0.640E+02 0.734E+02 -.107E+03   -.288E+01 -.272E+01 0.980E+00
   0.635E+02 -.171E+03 0.462E+02   -.617E+02 0.172E+03 -.489E+02   -.178E+01 -.134E+01 0.275E+01
   0.783E+02 -.178E+03 0.215E+02   -.824E+02 0.178E+03 -.218E+02   0.409E+01 -.766E-01 0.294E+00
   0.114E+02 -.148E+03 0.421E+02   -.101E+02 0.151E+03 -.473E+02   -.128E+01 -.259E+01 0.512E+01
   -.215E+02 0.899E+01 0.339E+02   0.169E+02 -.816E+01 -.377E+02   0.455E+01 -.851E+00 0.379E+01
   -.706E+02 0.612E+02 0.106E+03   0.734E+02 -.640E+02 -.107E+03   -.272E+01 0.288E+01 0.981E+00
   -.171E+03 -.635E+02 0.462E+02   0.172E+03 0.617E+02 -.489E+02   -.134E+01 0.177E+01 0.275E+01
   -.178E+03 -.783E+02 0.215E+02   0.178E+03 0.823E+02 -.218E+02   -.765E-01 -.409E+01 0.294E+00
   -.148E+03 -.113E+02 0.421E+02   0.151E+03 0.101E+02 -.473E+02   -.259E+01 0.128E+01 0.512E+01
   0.899E+01 0.215E+02 0.339E+02   -.816E+01 -.169E+02 -.377E+02   -.850E+00 -.455E+01 0.379E+01
   0.706E+02 -.612E+02 0.106E+03   -.734E+02 0.640E+02 -.107E+03   0.272E+01 -.288E+01 0.980E+00
   0.171E+03 0.635E+02 0.462E+02   -.172E+03 -.617E+02 -.489E+02   0.134E+01 -.178E+01 0.275E+01
   0.178E+03 0.783E+02 0.215E+02   -.178E+03 -.823E+02 -.218E+02   0.767E-01 0.409E+01 0.293E+00
   0.148E+03 0.114E+02 0.421E+02   -.151E+03 -.101E+02 -.473E+02   0.259E+01 -.128E+01 0.512E+01
   -.900E+01 -.215E+02 0.339E+02   0.816E+01 0.169E+02 -.377E+02   0.851E+00 0.455E+01 0.379E+01
   0.325E+02 -.252E+01 0.577E+02   -.347E+02 0.330E+01 -.629E+02   0.222E+01 -.781E+00 0.520E+01
   -.340E+02 0.430E+02 0.466E+02   0.364E+02 -.445E+02 -.515E+02   -.247E+01 0.153E+01 0.494E+01
   -.328E+01 0.490E+02 -.519E+01   -.732E+00 -.529E+02 0.643E+01   0.402E+01 0.395E+01 -.125E+01
   -.419E+02 0.399E+02 0.270E+02   0.467E+02 -.400E+02 -.304E+02   -.480E+01 0.372E-01 0.337E+01
   0.122E+01 0.417E+00 0.550E+02   0.863E+00 0.238E+01 -.614E+02   -.209E+01 -.280E+01 0.641E+01
   -.325E+02 0.252E+01 0.577E+02   0.347E+02 -.330E+01 -.629E+02   -.222E+01 0.781E+00 0.520E+01
   0.340E+02 -.430E+02 0.466E+02   -.364E+02 0.445E+02 -.515E+02   0.247E+01 -.153E+01 0.494E+01
   0.328E+01 -.490E+02 -.519E+01   0.731E+00 0.529E+02 0.643E+01   -.402E+01 -.395E+01 -.125E+01
   0.419E+02 -.399E+02 0.270E+02   -.467E+02 0.400E+02 -.304E+02   0.480E+01 -.373E-01 0.337E+01
   -.121E+01 -.422E+00 0.550E+02   -.868E+00 -.238E+01 -.614E+02   0.209E+01 0.280E+01 0.641E+01
   0.252E+01 0.325E+02 0.577E+02   -.330E+01 -.348E+02 -.629E+02   0.781E+00 0.222E+01 0.520E+01
   -.430E+02 -.340E+02 0.466E+02   0.445E+02 0.364E+02 -.515E+02   -.153E+01 -.247E+01 0.493E+01
   -.490E+02 -.328E+01 -.519E+01   0.529E+02 -.728E+00 0.643E+01   -.395E+01 0.402E+01 -.125E+01
   -.399E+02 -.419E+02 0.270E+02   0.400E+02 0.467E+02 -.304E+02   -.371E-01 -.480E+01 0.337E+01
   -.421E+00 0.122E+01 0.550E+02   -.238E+01 0.864E+00 -.614E+02   0.280E+01 -.209E+01 0.641E+01
   -.252E+01 -.325E+02 0.577E+02   0.330E+01 0.348E+02 -.629E+02   -.781E+00 -.222E+01 0.520E+01
   0.430E+02 0.340E+02 0.466E+02   -.445E+02 -.364E+02 -.515E+02   0.153E+01 0.247E+01 0.494E+01
   0.490E+02 0.328E+01 -.519E+01   -.529E+02 0.734E+00 0.643E+01   0.395E+01 -.402E+01 -.125E+01
   0.399E+02 0.419E+02 0.270E+02   -.400E+02 -.467E+02 -.304E+02   0.374E-01 0.480E+01 0.337E+01
   0.420E+00 -.121E+01 0.550E+02   0.238E+01 -.869E+00 -.614E+02   -.280E+01 0.209E+01 0.641E+01
   0.466E+02 0.540E+02 0.949E+02   -.533E+02 -.403E+02 -.864E+02   0.670E+01 -.137E+02 -.849E+01
   -.466E+02 -.540E+02 0.949E+02   0.533E+02 0.403E+02 -.864E+02   -.670E+01 0.137E+02 -.849E+01
   -.541E+02 0.466E+02 0.949E+02   0.404E+02 -.533E+02 -.864E+02   0.137E+02 0.670E+01 -.849E+01
   0.540E+02 -.466E+02 0.949E+02   -.404E+02 0.533E+02 -.864E+02   -.137E+02 -.670E+01 -.849E+01
   -.215E+03 0.238E+03 0.133E+02   0.256E+03 -.251E+03 -.221E+01   -.409E+02 0.140E+02 -.111E+02
   0.143E+03 -.812E+01 -.144E+03   -.168E+03 0.343E+02 0.167E+03   0.248E+02 -.262E+02 -.223E+02
   0.298E+03 -.142E+03 -.134E+03   -.311E+03 0.177E+03 0.158E+03   0.127E+02 -.349E+02 -.247E+02
   0.443E+02 -.313E+02 -.131E+03   -.703E+02 0.273E+01 0.145E+03   0.260E+02 0.286E+02 -.148E+02
   0.215E+03 -.238E+03 0.133E+02   -.256E+03 0.251E+03 -.221E+01   0.409E+02 -.140E+02 -.111E+02
   -.143E+03 0.811E+01 -.144E+03   0.168E+03 -.343E+02 0.166E+03   -.248E+02 0.262E+02 -.223E+02
   -.298E+03 0.142E+03 -.133E+03   0.311E+03 -.177E+03 0.158E+03   -.127E+02 0.349E+02 -.247E+02
   -.443E+02 0.313E+02 -.131E+03   0.703E+02 -.271E+01 0.145E+03   -.260E+02 -.286E+02 -.148E+02
   -.238E+03 -.215E+03 0.133E+02   0.252E+03 0.256E+03 -.222E+01   -.140E+02 -.409E+02 -.111E+02
   0.810E+01 0.143E+03 -.144E+03   -.343E+02 -.168E+03 0.166E+03   0.262E+02 0.248E+02 -.223E+02
   0.142E+03 0.298E+03 -.133E+03   -.177E+03 -.311E+03 0.158E+03   0.349E+02 0.127E+02 -.247E+02
   0.313E+02 0.443E+02 -.131E+03   -.271E+01 -.703E+02 0.145E+03   -.286E+02 0.260E+02 -.148E+02
   0.238E+03 0.215E+03 0.133E+02   -.251E+03 -.256E+03 -.220E+01   0.140E+02 0.409E+02 -.111E+02
   -.810E+01 -.143E+03 -.144E+03   0.343E+02 0.168E+03 0.167E+03   -.262E+02 -.248E+02 -.223E+02
   -.142E+03 -.298E+03 -.133E+03   0.177E+03 0.311E+03 0.158E+03   -.349E+02 -.127E+02 -.247E+02
   -.313E+02 -.443E+02 -.131E+03   0.274E+01 0.703E+02 0.145E+03   0.286E+02 -.260E+02 -.148E+02
   -.930E+02 0.302E+03 -.108E+03   0.949E+02 -.307E+03 0.114E+03   -.196E+01 0.433E+01 -.575E+01
   0.930E+02 -.302E+03 -.108E+03   -.949E+02 0.307E+03 0.114E+03   0.196E+01 -.433E+01 -.575E+01
   -.302E+03 -.930E+02 -.108E+03   0.307E+03 0.949E+02 0.114E+03   -.433E+01 -.196E+01 -.575E+01
   0.302E+03 0.930E+02 -.108E+03   -.307E+03 -.949E+02 0.114E+03   0.433E+01 0.196E+01 -.575E+01
   0.284E+03 -.805E+02 0.338E+02   -.283E+03 0.780E+02 -.335E+02   -.852E+00 0.256E+01 -.323E+00
   -.284E+03 0.804E+02 0.338E+02   0.283E+03 -.780E+02 -.335E+02   0.851E+00 -.256E+01 -.324E+00
   0.804E+02 0.284E+03 0.338E+02   -.780E+02 -.283E+03 -.335E+02   -.256E+01 -.851E+00 -.324E+00
   -.804E+02 -.284E+03 0.338E+02   0.780E+02 0.283E+03 -.335E+02   0.256E+01 0.851E+00 -.324E+00
 -----------------------------------------------------------------------------------------------
   0.102E-02 -.252E-02 0.223E+03   0.853E-13 0.739E-12 -.334E-12   -.955E-03 0.253E-02 -.223E+03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.62468      9.74295      3.70789         0.008371     -0.008023     -0.001691
      4.22970      8.34511      3.79747        -0.021534      0.005639     -0.006092
      5.87454     10.15873      4.62759        -0.004912     -0.010592     -0.004313
      6.23467     10.94698      0.74467         0.003914      0.000255     -0.000015
      2.47773      9.99224      4.70401         0.009668      0.001371      0.007908
      8.61501      2.49690      1.14063        -0.008138      0.007863      0.000241
      8.00998      3.89473      1.23028         0.021273     -0.006255     -0.006867
      6.36520      2.08104      2.06037         0.003995      0.011343     -0.005102
      6.00507      1.29285      3.31183        -0.002839     -0.004805      0.003859
      9.76197      2.24759      2.13677        -0.010094     -0.001861      0.007845
      2.49686      3.62478      4.99138         0.007597      0.008545      0.000853
      3.89469      4.22981      5.08102        -0.004451     -0.022652     -0.006199
      2.08101      5.87462      0.77675         0.011339     -0.004834     -0.005385
      1.29282      6.23477      2.02820        -0.005064      0.001943      0.004299
      2.24755      2.47781      0.85313        -0.003032      0.009330      0.008630
      9.74285      8.61506      2.42426        -0.008594     -0.007677     -0.001369
      8.34497      8.01011      2.51387         0.006454      0.020888     -0.006648
     10.15858      6.36523      3.34399        -0.010887      0.004652     -0.004860
     10.94682      6.00505      4.59544         0.001917     -0.002614      0.001967
      9.99214      9.76203      3.42035         0.003966     -0.009317      0.009552
      3.20109      9.90650      2.70228        -0.010894     -0.002600     -0.002156
      4.71479      8.06461      2.85302         0.009494      0.002319     -0.008011
      3.47786      7.59377      4.04988         0.002611     -0.010910     -0.006622
      6.75706     10.14839      3.97648         0.003041     -0.004421     -0.003807
      5.01431     11.10145      3.01388        -0.003605     -0.001205     -0.007862
      9.03861      2.33338      0.13507         0.011237      0.002428     -0.003459
      7.52487      4.17522      0.28584        -0.009533     -0.002163     -0.008104
      8.76181      4.64607      1.48266        -0.002327      0.011160     -0.006396
      5.48262      2.09139      1.40930        -0.002369      0.004365     -0.003668
      7.22539      1.13840      0.44663         0.003590      0.000925     -0.008266
      2.33331      3.20118      3.98582         0.002427     -0.011123     -0.003311
      4.17518      4.71492      4.13656        -0.002186      0.009242     -0.007553
      4.64606      3.47790      0.19905         0.009434      0.004250     -0.007152
      2.09134      6.75716      0.12565         0.004477      0.002798     -0.003788
      1.13834      5.01441      4.29743         0.001075     -0.003573     -0.007972
      9.90639      9.03867      1.41867        -0.002540      0.010859     -0.002601
      8.06449      7.52500      1.56942         0.002134     -0.009393     -0.007900
      7.59366      8.76197      2.76626        -0.011081     -0.002393     -0.006536
     10.14820      5.48269      2.69291        -0.004433     -0.003029     -0.004042
     11.10130      7.22539      1.73028        -0.000798      0.003378     -0.009092
      4.70716     10.73217      3.92300        -0.003287      0.015221      0.005176
      7.53257      1.50763      1.35575         0.003015     -0.014910      0.005234
      1.50761      4.70723      0.07214        -0.015468     -0.003175      0.004791
     10.73205      7.53258      2.63936         0.014545      0.003242      0.006650
      7.38292     10.76807      1.24824         0.004911      0.001086     -0.004574
      5.35312     11.73258      1.23751         0.001346      0.005925      0.003050
      2.44225     11.11921      0.15597         0.002900     -0.002704      0.014074
      1.60805      9.08797      4.88729        -0.007593     -0.007128      0.010473
      4.85682      1.47167      3.81550        -0.003279     -0.000259     -0.006062
      6.88663      0.50713      3.80469        -0.003709     -0.002913      0.000904
      9.79745      1.12056      2.72306        -0.002640      0.003157      0.013975
     10.63162      3.15187      2.32013         0.007727      0.007148      0.010327
      1.47169      7.38302      2.53186        -0.000646      0.002513     -0.006164
      0.50709      5.35318      2.52107        -0.001926      0.005262      0.000668
      1.12052      2.44232      1.43951         0.005182      0.003037      0.012731
      3.15182      1.60813      1.03641         0.006880     -0.007661      0.010357
     10.76790      4.85682      5.09907         0.001097     -0.004220     -0.005189
     11.73247      6.88662      5.08829         0.004624     -0.002965      0.002164
     11.11919      9.79748      4.00671        -0.005433     -0.002757      0.012780
      9.08790     10.63175      3.60366        -0.006325      0.006774      0.010272
      5.43926      8.44804      0.00655         0.003687      0.002754      0.007047
      6.80044      3.79171      2.57374        -0.003892     -0.002178      0.007637
      3.79167      5.43936      1.29010        -0.001961      0.003524      0.007231
      8.44792      6.80055      3.85735         0.002510     -0.003796      0.007384
      3.92838      0.16068      5.08267        -0.000537     -0.000078     -0.002307
      8.31137     12.07907      2.51545         0.000144      0.000556     -0.002385
     12.07896      3.92839      1.23185         0.000159     -0.000407     -0.002269
      0.16074      8.31137      3.79906        -0.000732      0.000836     -0.002289
 -----------------------------------------------------------------------------------
    total drift:                                0.000064      0.000009     -0.005649


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -445.31046891 eV

  energy  without entropy=     -445.31046891  energy(sigma->0) =     -445.31046891
 


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


    POTLOK:  cpu time    0.1001: real time    0.1006


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


 stress matrix after NEB project (eV)
     -0.01570      0.00023      0.00054
      0.00023     -0.01509      0.00246
      0.00054      0.00246     -0.08455
  FORCES: max atom, RMS     0.023903    0.012058
  FORCE total and by dimension    0.099432    0.022652
  Stress total and by dimension    0.087378    0.084546
 writing wavefunctions
     LOOP+:  cpu time   14.6929: real time   14.7657
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.836   1.730   0.000   2.566
  2        0.843   1.731   0.000   2.574
  3        0.837   1.690   0.000   2.527
  4        0.871   1.697   0.000   2.568
  5        0.868   1.698   0.000   2.566
  6        0.836   1.730   0.000   2.566
  7        0.843   1.731   0.000   2.574
  8        0.837   1.690   0.000   2.527
  9        0.871   1.697   0.000   2.568
 10        0.868   1.698   0.000   2.566
 11        0.836   1.730   0.000   2.566
 12        0.843   1.731   0.000   2.574
 13        0.837   1.690   0.000   2.527
 14        0.871   1.697   0.000   2.568
 15        0.868   1.698   0.000   2.565
 16        0.836   1.730   0.000   2.566
 17        0.843   1.731   0.000   2.574
 18        0.837   1.690   0.000   2.527
 19        0.871   1.697   0.000   2.568
 20        0.868   1.698   0.000   2.565
 21        0.632   0.045   0.000   0.678
 22        0.640   0.046   0.000   0.686
 23        0.639   0.047   0.000   0.687
 24        0.642   0.048   0.000   0.691
 25        0.624   0.089   0.000   0.712
 26        0.633   0.045   0.000   0.678
 27        0.640   0.046   0.000   0.686
 28        0.639   0.047   0.000   0.687
 29        0.642   0.048   0.000   0.691
 30        0.624   0.089   0.000   0.712
 31        0.633   0.045   0.000   0.678
 32        0.640   0.046   0.000   0.686
 33        0.639   0.047   0.000   0.687
 34        0.642   0.048   0.000   0.691
 35        0.624   0.089   0.000   0.712
 36        0.633   0.045   0.000   0.678
 37        0.640   0.046   0.000   0.686
 38        0.639   0.047   0.000   0.687
 39        0.642   0.048   0.000   0.691
 40        0.624   0.089   0.000   0.712
 41        1.217   2.692   0.000   3.909
 42        1.217   2.692   0.000   3.909
 43        1.217   2.692   0.000   3.909
 44        1.217   2.692   0.000   3.909
 45        1.574   3.564   0.000   5.138
 46        1.573   3.569   0.000   5.141
 47        1.576   3.554   0.000   5.130
 48        1.566   3.588   0.000   5.154
 49        1.574   3.564   0.000   5.138
 50        1.573   3.568   0.000   5.141
 51        1.576   3.554   0.000   5.130
 52        1.566   3.588   0.000   5.154
 53        1.574   3.564   0.000   5.138
 54        1.573   3.568   0.000   5.141
 55        1.576   3.554   0.000   5.130
 56        1.566   3.588   0.000   5.154
 57        1.574   3.564   0.000   5.138
 58        1.573   3.568   0.000   5.141
 59        1.576   3.554   0.000   5.130
 60        1.566   3.588   0.000   5.154
 61        1.346   2.380   0.000   3.726
 62        1.346   2.380   0.000   3.726
 63        1.346   2.380   0.000   3.726
 64        1.346   2.380   0.000   3.726
 65        0.312   0.393   7.141   7.847
 66        0.312   0.393   7.141   7.847
 67        0.312   0.393   7.141   7.847
 68        0.312   0.393   7.141   7.847
------------------------------------------------
tot       66.383 114.248  28.565 209.195
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.002   0.000   0.002
  2        0.000   0.001   0.000   0.001
  3        0.000   0.001   0.000   0.002
  4       -0.001   0.003   0.000   0.003
  5        0.001   0.010   0.000   0.011
  6       -0.000   0.002   0.000   0.002
  7        0.000   0.001   0.000   0.001
  8        0.000   0.001   0.000   0.002
  9       -0.001   0.003   0.000   0.003
 10        0.001   0.010   0.000   0.011
 11       -0.000   0.002   0.000   0.002
 12        0.000   0.001   0.000   0.001
 13        0.000   0.001   0.000   0.002
 14       -0.001   0.003   0.000   0.003
 15        0.001   0.010   0.000   0.011
 16       -0.000   0.002   0.000   0.002
 17        0.000   0.001   0.000   0.001
 18        0.000   0.001   0.000   0.002
 19       -0.001   0.003   0.000   0.003
 20        0.001   0.010   0.000   0.011
 21        0.001   0.000   0.000   0.001
 22        0.000   0.000   0.000   0.000
 23        0.001   0.000   0.000   0.001
 24        0.001  -0.000   0.000   0.001
 25       -0.001   0.001   0.000   0.000
 26        0.001   0.000   0.000   0.001
 27        0.000   0.000   0.000   0.000
 28        0.001   0.000   0.000   0.001
 29        0.001  -0.000   0.000   0.001
 30       -0.001   0.001   0.000   0.000
 31        0.001   0.000   0.000   0.001
 32        0.000   0.000   0.000   0.000
 33        0.001   0.000   0.000   0.001
 34        0.001  -0.000   0.000   0.001
 35       -0.001   0.001   0.000   0.000
 36        0.001   0.000   0.000   0.001
 37        0.000   0.000   0.000   0.000
 38        0.001   0.000   0.000   0.001
 39        0.001  -0.000   0.000   0.001
 40       -0.001   0.001   0.000   0.000
 41        0.009   0.047   0.000   0.056
 42        0.009   0.047   0.000   0.056
 43        0.009   0.047   0.000   0.056
 44        0.009   0.047   0.000   0.056
 45        0.004   0.051   0.000   0.055
 46        0.005   0.060   0.000   0.064
 47        0.005   0.080   0.000   0.084
 48        0.007   0.051   0.000   0.057
 49        0.004   0.051   0.000   0.055
 50        0.005   0.060   0.000   0.064
 51        0.005   0.080   0.000   0.084
 52        0.007   0.051   0.000   0.057
 53        0.004   0.051   0.000   0.055
 54        0.005   0.060   0.000   0.064
 55        0.005   0.080   0.000   0.084
 56        0.007   0.051   0.000   0.057
 57        0.004   0.051   0.000   0.055
 58        0.005   0.060   0.000   0.064
 59        0.005   0.080   0.000   0.084
 60        0.007   0.051   0.000   0.057
 61        0.000   0.001   0.000   0.001
 62        0.000   0.001   0.000   0.001
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65        0.013   0.021   2.492   2.526
 66        0.013   0.021   2.492   2.526
 67        0.013   0.021   2.492   2.526
 68        0.013   0.021   2.492   2.526
------------------------------------------------
tot        0.181   1.315   9.967  11.462
 

 total amount of memory used by VASP on root node    57785. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       7654. kBytes
   fftplans  :       2206. kBytes
   grid      :       6617. kBytes
   one-center:        217. kBytes
   wavefun   :      11091. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       41.364
                            User time (sec):       40.683
                          System time (sec):        0.680
                         Elapsed time (sec):       43.286
  
                   Maximum memory used (kb):      262224.
                   Average memory used (kb):           0.
  
                          Minor page faults:        51133
                          Major page faults:            8
                 Voluntary context switches:         7599
