 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.19  10:38:09
 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 N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 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 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 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
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE 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 O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE N 08Apr2002                   :
 energy of atom  1       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE Co 02Aug2007                  :
 energy of atom  3       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  4       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  5       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  6       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR:  N  C Co Cl  H  O                       
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR:  N  C Co Cl  H  O                       
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.120  0.203  0.137-  13 1.33  37 1.38  74 1.94
   2  0.378  0.795  0.860-  14 1.33  38 1.38  75 1.93
   3  0.301  0.359  0.065-  15 1.33  39 1.38  76 1.93
   4  0.200  0.642  0.936-  16 1.33  40 1.38  77 1.94
   5  0.018  0.432  0.295-  35 1.33  41 1.38  78 1.94
   6  0.481  0.568  0.705-  36 1.33  42 1.38  79 1.94
   7  0.378  0.359  0.294-  17 1.33  44 1.38  74 1.94
   8  0.121  0.637  0.706-  18 1.33  43 1.38  75 1.92
   9  0.199  0.433  0.139-  15 1.33  45 1.38  78 1.94
  10  0.301  0.567  0.862-  16 1.33  46 1.38  79 1.94
  11  0.481  0.206  0.066-  31 1.33  47 1.38  76 1.93
  12  0.017  0.792  0.929-  32 1.33  48 1.38  77 1.92
  13  0.066  0.263  0.132-   1 1.33  29 1.33  78 1.97
  14  0.432  0.735  0.867-  30 1.33   2 1.33  79 1.97
  15  0.249  0.365  0.132-   9 1.33   3 1.33  74 1.97
  16  0.250  0.634  0.869-  10 1.33   4 1.33  75 1.97
  17  0.433  0.366  0.234-  23 1.33   7 1.33  76 1.97
  18  0.067  0.632  0.767-  24 1.32   8 1.33  77 1.97
  19  0.620  0.206  0.139-  31 1.33  55 1.38  80 1.94
  20  0.877  0.793  0.863-  32 1.33  56 1.38  81 1.92
  21  0.802  0.363  0.066-  33 1.33  57 1.38  82 1.95
  22  0.695  0.639  0.932-  34 1.33  58 1.38  83 1.92
  23  0.517  0.434  0.294-  17 1.33  59 1.38  84 1.94
  24  0.982  0.568  0.706-  18 1.32  60 1.37  85 1.96
  25  0.878  0.362  0.295-  35 1.33  62 1.38  80 1.94
  26  0.619  0.644  0.705-  36 1.33  61 1.38  81 1.94
  27  0.698  0.434  0.138-  33 1.33  63 1.38  84 1.94
  28  0.799  0.569  0.861-  34 1.32  64 1.37  85 1.95
  29  0.981  0.203  0.066-  13 1.33  65 1.38  82 1.95
  30  0.517  0.795  0.934-  14 1.33  66 1.38  83 1.93
  31  0.566  0.266  0.133-  11 1.33  19 1.33  84 1.97
  32  0.931  0.731  0.865-  12 1.33  20 1.33  85 2.06
  33  0.750  0.368  0.132-  27 1.33  21 1.33  80 1.97
  34  0.747  0.633  0.865-  28 1.32  22 1.33  81 1.98
  35  0.933  0.367  0.235-  25 1.33   5 1.33  82 1.97
  36  0.565  0.636  0.766-   6 1.33  26 1.33  83 1.97
  37  0.068  0.094  0.070-   1 1.38  49 1.39  65 1.44
  38  0.430  0.904  0.928-   2 1.38  50 1.39  66 1.44
  39  0.283  0.427  0.024-   3 1.38  52 1.39  45 1.44
  40  0.218  0.574  0.978-   4 1.38  51 1.40  46 1.44
  41  0.021  0.474  0.404-   5 1.38  53 1.40  62 1.44
  42  0.478  0.526  0.596-   6 1.38  54 1.40  61 1.44
  43  0.070  0.571  0.597-   8 1.38  53 1.40  60 1.44
  44  0.430  0.428  0.403-   7 1.38  54 1.40  59 1.44
  45  0.217  0.476  0.073-   9 1.38  51 1.39  39 1.44
  46  0.283  0.525  0.929-  10 1.38  52 1.39  40 1.44
  47  0.479  0.097  0.024-  11 1.38  50 1.39  55 1.44
  48  0.020  0.901  0.973-  12 1.38  49 1.40  56 1.44
  49  0.091  0.997  0.046-  98 1.09  37 1.39  48 1.40
  50  0.407  0.000  0.950-  99 1.09  38 1.39  47 1.39
  51  0.184  0.551  0.052- 100 1.09  45 1.39  40 1.40
  52  0.317  0.450  0.950- 101 1.09  39 1.39  46 1.39
  53  0.093  0.548  0.500- 102 1.09  43 1.40  41 1.40
  54  0.407  0.450  0.500- 103 1.09  44 1.40  42 1.40
  55  0.569  0.097  0.072-  19 1.38  67 1.39  47 1.44
  56  0.929  0.901  0.928-  20 1.38  68 1.40  48 1.44
  57  0.783  0.430  0.025-  21 1.38  70 1.40  63 1.44
  58  0.715  0.573  0.975-  22 1.38  69 1.39  64 1.44
  59  0.519  0.477  0.403-  23 1.38  71 1.39  44 1.44
  60  0.979  0.525  0.597-  24 1.37  72 1.40  43 1.44
  61  0.567  0.576  0.596-  26 1.38  71 1.40  42 1.44
  62  0.930  0.428  0.404-  25 1.38  72 1.40  41 1.44
  63  0.716  0.476  0.072-  27 1.38  69 1.40  57 1.44
  64  0.782  0.526  0.928-  28 1.37  70 1.40  58 1.44
  65  0.977  0.094  0.024-  29 1.38  68 1.39  37 1.44
  66  0.520  0.904  0.976-  30 1.38  67 1.39  38 1.44
  67  0.591  0.000  0.050- 104 1.09  55 1.39  66 1.39
  68  0.906  0.998  0.952- 105 1.09  65 1.39  56 1.40
  69  0.681  0.550  0.049- 106 1.09  58 1.39  63 1.40
  70  0.817  0.453  0.951- 107 1.09  64 1.40  57 1.40
  71  0.590  0.554  0.499- 108 1.09  59 1.39  61 1.40
  72  0.907  0.452  0.501- 109 1.09  60 1.40  62 1.40
  73  0.031  0.323  0.721- 110 1.10 112 1.10 111 1.10 113 1.10
  74  0.249  0.284  0.213-   7 1.94   1 1.94  15 1.97  88 2.25  86 2.25
  75  0.250  0.713  0.786-   8 1.92   2 1.93  16 1.97  89 2.25  87 2.25
  76  0.392  0.285  0.071-  11 1.93   3 1.93  17 1.97  96 2.25  88 2.26
  77  0.108  0.716  0.929-  12 1.92   4 1.94  18 1.97  91 2.20  89 2.26
  78  0.107  0.426  0.213-   9 1.94   5 1.94  13 1.97  86 2.25  90 2.25
  79  0.392  0.572  0.786-  10 1.94   6 1.94  14 1.97  87 2.25  97 2.25
  80  0.749  0.287  0.214-  25 1.94  19 1.94  33 1.97  94 2.25  92 2.25
  81  0.748  0.718  0.787-  20 1.92  26 1.94  34 1.98  93 2.20  95 2.26
  82  0.893  0.286  0.072-  21 1.95  29 1.95  35 1.97  90 2.25  94 2.25
  83  0.605  0.714  0.928-  22 1.92  30 1.93  36 1.97  95 2.25  97 2.25
  84  0.606  0.428  0.213-  27 1.94  23 1.94  31 1.97  92 2.25  96 2.25
  85  0.888  0.562  0.779- 114 1.64  28 1.95  24 1.96  32 2.06  93 2.55  91 2.55
  86  0.210  0.418  0.341-  78 2.25  74 2.25
  87  0.289  0.578  0.658-  79 2.25  75 2.25
  88  0.289  0.156  0.078-  74 2.25  76 2.26
  89  0.209  0.843  0.918-  75 2.25  77 2.26
  90  0.000  0.420  0.078-  82 2.25  78 2.25
  91  0.009  0.600  0.950-  77 2.20  85 2.55
  92  0.710  0.422  0.342-  84 2.25  80 2.25
  93  0.789  0.604  0.649-  81 2.20  85 2.55
  94  0.789  0.159  0.079-  82 2.25  80 2.25
  95  0.710  0.844  0.926-  83 2.25  81 2.26
  96  0.499  0.420  0.078-  84 2.25  76 2.25
  97  0.499  0.579  0.921-  79 2.25  83 2.25
  98  0.160  0.997  0.080-  49 1.09
  99  0.340  0.001  0.913-  50 1.09
 100  0.135  0.588  0.089-  51 1.09
 101  0.366  0.413  0.913-  52 1.09
 102  0.161  0.582  0.500-  53 1.09
 103  0.339  0.413  0.500-  54 1.09
 104  0.659  1.000  0.087-  67 1.09
 105  0.837  0.998  0.917-  68 1.09
 106  0.630  0.585  0.085-  69 1.09
 107  0.868  0.419  0.914-  70 1.09
 108  0.657  0.591  0.499-  71 1.09
 109  0.839  0.417  0.502-  72 1.09
 110  0.970  0.350  0.713-  73 1.10
 111  0.015  0.236  0.660-  73 1.10
 112  0.054  0.334  0.804-  73 1.10
 113  0.086  0.372  0.709-  73 1.10
 114  0.850  0.427  0.708-  85 1.64
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000 -0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.035650  0.020542      1.000000
  0.000000  0.000000  0.041166      1.000000
  0.000000  0.035650  0.061708      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    330
   number of dos      NEDOS =    301   number of ions     NIONS =    114
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21108
   dimension x,y,z NGX =   120 NGY =  108 NGZ =  108
   dimension x,y,z NGXF=   240 NGYF=  216 NGZF=  216
   support grid    NGXF=   240 NGYF=  216 NGZF=  216
   ions per type =              36  37  12  12  16   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.87, 12.59, 12.60 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.75, 25.18, 25.19 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   115 NGY =  106 NGZ =  106
 SYSTEM =  unknown system                          
 POSCAR =   N  C Co Cl  H  O                       

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  28.81 26.52 26.50*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=  -0.549E-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 =  14.00 12.01 58.93 35.45  1.00 16.00
  Ionic Valenz
   ZVAL   =   5.00  4.00  9.00  7.00  1.00  6.00
  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 =     542.0000    total number of electrons
   NUPDOWN=       2.0000    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 =  0.76E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.16       156.27
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.965787  1.825072 12.690755  0.932744
  Thomas-Fermi vector in A             =   2.095533
 
 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           59
 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 :     2639.85
      direct lattice vectors                 reciprocal lattice vectors
    15.496700000  0.000000000  0.000000000     0.064529868  0.011892350  0.020579116
    -2.584719327 14.025116887  0.000000000     0.000000000  0.071300654  0.041083965
    -2.583677185 -6.998631287 12.146027744     0.000000000  0.000000000  0.082331444

  length of vectors
    15.496700000 14.261300000 14.254200000     0.068767956  0.082290190  0.082331444


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2639.85
      direct lattice vectors                 reciprocal lattice vectors
    15.496700000  0.000000000  0.000000000     0.064529868  0.011892350  0.020579116
    -2.584719327 14.025116887  0.000000000     0.000000000  0.071300654  0.041083965
    -2.583677185 -6.998631287 12.146027744     0.000000000  0.000000000  0.082331444

  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
   0.00000000  0.03565033  0.02054198       0.250
   0.00000000  0.00000000  0.04116572       0.250
   0.00000000  0.03565033  0.06170770       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  0.50000000 -0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.00000000  0.50000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.12011270  0.20276031  0.13689352
   0.37828900  0.79500484  0.86034062
   0.30052686  0.35937909  0.06517293
   0.19979491  0.64157152  0.93642408
   0.01804248  0.43245249  0.29493964
   0.48068945  0.56755709  0.70517494
   0.37836100  0.35947197  0.29394513
   0.12144481  0.63727919  0.70603389
   0.19857872  0.43258076  0.13902242
   0.30085238  0.56691667  0.86166346
   0.48138034  0.20551190  0.06586339
   0.01692692  0.79194864  0.92928245
   0.06554398  0.26336059  0.13185249
   0.43243447  0.73461501  0.86725576
   0.24929804  0.36530189  0.13181905
   0.25040002  0.63448055  0.86892549
   0.43277395  0.36613639  0.23360827
   0.06692261  0.63224784  0.76671415
   0.62025655  0.20571982  0.13919619
   0.87667170  0.79262605  0.86273108
   0.80151349  0.36260032  0.06637453
   0.69549365  0.63907273  0.93206968
   0.51681964  0.43430162  0.29399281
   0.98248614  0.56770312  0.70585293
   0.87840909  0.36198489  0.29518931
   0.61880005  0.64350265  0.70535270
   0.69778877  0.43390790  0.13810327
   0.79878450  0.56895465  0.86132091
   0.98051240  0.20347915  0.06634029
   0.51676261  0.79501790  0.93447242
   0.56583567  0.26598309  0.13267847
   0.93143119  0.73142167  0.86543253
   0.74958588  0.36789884  0.13227563
   0.74657238  0.63347072  0.86534472
   0.93302940  0.36722038  0.23470454
   0.56474413  0.63564469  0.76561032
   0.06812577  0.09388406  0.06983323
   0.42992129  0.90389729  0.92758677
   0.28276882  0.42724799  0.02412984
   0.21767281  0.57387398  0.97788783
   0.02088268  0.47438615  0.40393332
   0.47784803  0.52604842  0.59620111
   0.06963292  0.57065000  0.59698244
   0.42957896  0.42793824  0.40297921
   0.21727433  0.47550735  0.07279695
   0.28287557  0.52511281  0.92886034
   0.47862378  0.09672897  0.02409512
   0.01955170  0.90071089  0.97254475
   0.09133092  0.99731201  0.04572790
   0.40731105  0.00049776  0.94972153
   0.18414229  0.55113753  0.05228702
   0.31657516  0.45003582  0.95000491
   0.09260552  0.54750786  0.50029316
   0.40696023  0.45046489  0.49975273
   0.56856313  0.09677695  0.07221421
   0.92885544  0.90112869  0.92813893
   0.78323182  0.42990955  0.02456396
   0.71476002  0.57287963  0.97484990
   0.51906996  0.47720787  0.40294342
   0.97919116  0.52461807  0.59702183
   0.56725852  0.57572051  0.59617306
   0.93032612  0.42838872  0.40418554
   0.71614565  0.47637236  0.07152400
   0.78166080  0.52644749  0.92793216
   0.97746182  0.09431369  0.02410102
   0.51973465  0.90388077  0.97600534
   0.59110895  0.00016453  0.05023242
   0.90575791  0.99800089  0.95165071
   0.68093470  0.54983649  0.04886703
   0.81742262  0.45338821  0.95085284
   0.58953349  0.55356602  0.49921447
   0.90720619  0.45168205  0.50088562
   0.03116274  0.32296160  0.72122480
   0.24933276  0.28375124  0.21253449
   0.24965773  0.71346001  0.78553652
   0.39239901  0.28520941  0.07130470
   0.10760663  0.71615038  0.92913742
   0.10653034  0.42559517  0.21340425
   0.39210041  0.57232738  0.78607215
   0.74932200  0.28720058  0.21409256
   0.74819647  0.71804809  0.78712448
   0.89258910  0.28615442  0.07239979
   0.60493740  0.71438230  0.92818910
   0.60598213  0.42809079  0.21315510
   0.88796214  0.56179817  0.77928348
   0.20962459  0.41777640  0.34106390
   0.28866822  0.57811939  0.65771765
   0.28933775  0.15633982  0.07799148
   0.20941181  0.84253449  0.91760487
   0.00021269  0.41958551  0.07848706
   0.00913065  0.59969482  0.94977843
   0.70955028  0.42211706  0.34171917
   0.78894515  0.60448906  0.64898141
   0.78854242  0.15869639  0.07937200
   0.70971995  0.84396706  0.92550467
   0.49885665  0.42032311  0.07767808
   0.49866067  0.57859553  0.92052713
   0.15989255  0.99715988  0.07984357
   0.33953581  0.00093688  0.91331433
   0.13484035  0.58765224  0.08942456
   0.36592551  0.41349153  0.91280548
   0.16086845  0.58238988  0.49987735
   0.33941016  0.41322933  0.50010055
   0.65887140  0.99975158  0.08669309
   0.83725271  0.99821290  0.91739590
   0.63024149  0.58460862  0.08456725
   0.86781518  0.41867843  0.91442263
   0.65690404  0.59106406  0.49888041
   0.83919512  0.41712610  0.50212495
   0.96966046  0.34979973  0.71264209
   0.01513310  0.23592611  0.65954408
   0.05378816  0.33416223  0.80405145
   0.08612463  0.37235665  0.70874937
   0.85032479  0.42699768  0.70794008
 
 position of ions in cartesian coordinates  (Angst):
   0.98358335  1.88566973  1.66271252
   1.58452435  5.12882896 10.44972110
   3.55989468  4.58421245  0.79159218
  -0.98153806  2.44442876 11.37383282
  -1.60019826  4.00102288  3.58234508
   4.16018005  3.02479514  8.56507443
   4.17475348  2.98442282  3.57026572
  -1.58935766  3.99664423  8.57550718
   1.60002597  5.09402911  1.68857014
   0.97063840  1.92060779 10.46578825
   6.75844642  2.42137475  0.79997861
  -4.18561942  4.60346701 11.28709039
  -0.00566202  2.77087600  1.60148406
   2.56182477  4.23345809 10.53371248
   2.57851627  4.20084880  1.60107783
  -0.00460307  2.81737482 10.55399310
   5.15663988  3.50016758  2.83741253
  -2.57804544  3.50140016  9.31253134
   8.72056367  1.91106171  1.69068083
   9.30778384  5.07873630 10.47875569
  11.31210374  4.62098110  0.80618684
   6.71786567  2.43985772 11.32094419
   6.12686868  4.03358381  3.57084477
  11.93424361  3.02209814  8.57330932
  11.91413895  3.01095930  3.58537758
   6.10368140  4.08869640  8.56723343
   9.33507884  5.11907520  1.67740616
   8.68256053  1.95158798 10.46162768
  14.49736818  2.38952771  0.80577095
   3.53884195  4.61019101 11.35012791
   7.73829560  2.80187627  1.61151636
  10.30759164  4.20143120 10.51156754
  10.32343479  4.23407584  1.60662353
   7.69629280  2.82827227 10.51050096
  12.90331439  3.50769822  2.85072787
   5.13061728  3.55676679  9.29912413
   0.63263408  0.82799789  0.84819637
   1.92945565  6.18542737 11.26649464
   3.21532372  5.82332713  0.29308173
  -0.63663937  1.20477328 11.87745267
  -1.94617573  3.82634078  4.90618528
   4.50498887  3.20529890  7.24147524
  -1.93829956  3.82537288  7.25096533
   4.50978780  3.18158100  4.89459663
   1.94989826  6.15956716  0.88419372
   0.62649337  0.86401746 11.28196350
   7.10481792  1.18800225  0.29265994
  -4.53783977  5.82609345 11.81255549
  -1.28058995 13.66738481  0.55541232
   3.85691677 -6.63976962 11.53534408
   1.29396917  7.36383070  0.63507961
   1.28814804 -0.33692904 11.53878594
  -1.27267030  4.17749439  6.07657464
   3.85101550  2.82023764  6.07001055
   8.37413281  0.85190737  0.87711585
   9.66701807  6.14273305 11.27320114
  10.96284770  5.85761760  0.29835457
   7.07699117  1.21208875 11.84055394
   5.76934738  3.87284369  4.89416191
  12.27572943  3.17949413  7.25144369
   5.76224044  3.90215199  7.24113451
  12.26543520  3.17945627  4.90924884
   9.68181052  6.18060793  0.86873250
   8.35496670  0.88923257 11.27068974
  14.84138889  1.15408638  0.29273164
   3.19621117  5.84633192 11.85458789
   9.03002849 -0.34925057  0.61012435
   8.99794812  7.33682665 11.55877597
   9.00481108  7.36951871  0.59354025
   9.03877501 -0.29584584 11.54908501
   6.41520181  4.27001018  6.06347277
  11.59710403  2.82937970  6.08377065
  -2.21525745 -0.51801225  8.76001642
   2.58129713  2.49219378  2.58144978
  -0.00479578  4.50867957  9.54114843
   5.15947508  3.50105997  0.86606889
  -2.58409118  3.54140258 11.28532887
  -0.00054311  4.47548437  2.59201396
   2.56600010  2.52552928  9.54765412
  10.31653929  2.52966685  2.60037412
   7.70494793  4.56191431  9.56043582
  12.90549890  3.50664970  0.87936987
   5.12991462  3.52324205 11.27381056
   7.73350484  4.51222932  2.58898780
  10.29497540  2.42536732  9.46519875
   1.28745563  3.47238235  4.14257156
   1.27979842  3.50506877  7.98865678
   3.87818094  1.64685063  0.94728664
  -1.30331799  5.39466649 11.14525425
  -1.28400004  5.33543388  0.95330601
  -3.86246876  1.76364095 11.53603522
   9.02174164  3.52867466  4.15053057
   8.98685332  3.93604818  7.88254623
  11.60454811  1.67024007  0.96405446
   6.42569384  5.35947079 11.24120540
   6.44351944  5.35144045  0.94348015
   3.85374290  1.67243990 11.18074806
  -0.30586151 13.42648812  0.96978223
   2.89955359 -6.37881047 11.09314120
   0.33962022  7.61604177  1.08615319
   2.24348352 -0.58912192 11.08696071
  -0.30390593  4.66962885  6.07152415
   2.89955719  2.29557032  6.07423517
   7.40226819 13.41489974  1.05297669
   8.02429908  7.57953700 11.14271600
   8.03711959  7.60734920  1.02715616
  10.00353237 -0.52769284 11.10660257
   7.36316412  4.79826247  6.05941535
  10.62927233  2.33605494  6.09882362
  12.28116609 -0.08153714  8.65577059
  -2.07933873 -1.30701451  8.01084067
  -2.10758601 -0.94059532  9.76603126
  -1.45896942  0.26207010  8.60848948
  10.24447036  1.03408077  8.59865984
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   71173
 k-point  2 :   0.0000 0.5000-0.0000  plane waves:   71012
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   70994
 k-point  4 :   0.0000 0.5000 0.5000  plane waves:   70958

 maximum and minimum number of plane-waves per node :      7167     7056

 maximum number of plane-waves:     71173
 maximum index in each direction: 
   IXMAX=   28   IYMAX=   26   IZMAX=   26
   IXMIN=  -28   IYMIN=  -27   IZMIN=  -27

 NGX is ok and might be reduce to 114
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 108

 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   195621. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37646. kBytes
   fftplans  :       8691. kBytes
   grid      :      27039. kBytes
   one-center:        373. kBytes
   wavefun   :      91872. kBytes
 
     INWAV:  cpu time    9.7336: real time    9.7428
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 53   NGZ = 53
  (NGX  =240   NGY  =216   NGZ  =216)
  gives a total of 160113 points

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


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


 Maximum index for augmentation-charges          782 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0056: real time    0.0062


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


    POTLOK:  cpu time    0.3209: real time    0.3226
    SETDIJ:  cpu time    0.0254: real time    0.0279
    TRIAL :  cpu time   12.4357: real time   12.4420
    CORREC:  cpu time    3.5275: real time    3.5302
    CHARGE:  cpu time    0.7171: real time    0.7172
    --------------------------------------------
      LOOP:  cpu time   17.0559: real time   17.0692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8014066E+03  (-0.1133912E-06)
 number of electron     541.9999998 magnetization       2.0000004
 augmentation part       62.7990276 magnetization       0.9956268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       518.33496971
  Ewald energy   TEWEN  =     22490.46145235
  -Hartree energ DENC   =    -50429.50436578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1755.74282054
  PAW double counting   =     51878.38409648   -52597.38423530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.45134640
  atomic energy  EATOM  =     30277.01001509
  ---------------------------------------------------
  free energy    TOTEN  =      -801.40659332 eV

  energy without entropy =     -801.40659332  energy(sigma->0) =     -801.40659332


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




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


    POTLOK:  cpu time    0.3155: real time    0.3158
    SETDIJ:  cpu time    0.0236: real time    0.0236
    TRIAL :  cpu time   12.3670: real time   12.3715
    CORREC:  cpu time    3.5333: real time    3.5342
    CHARGE:  cpu time    0.7249: real time    0.7252
    --------------------------------------------
      LOOP:  cpu time   16.9650: real time   16.9712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045555E-06  (-0.8706832E-07)
 number of electron     541.9999998 magnetization       2.0000004
 augmentation part       62.7990218 magnetization       0.9956295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       518.33496971
  Ewald energy   TEWEN  =     22490.46145235
  -Hartree energ DENC   =    -50429.49796526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1755.74266064
  PAW double counting   =     51878.38525112   -52597.38474582
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4694.45823125
  atomic energy  EATOM  =     30277.01001509
  ---------------------------------------------------
  free energy    TOTEN  =      -801.40659342 eV

  energy without entropy =     -801.40659342  energy(sigma->0) =     -801.40659342


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


  average scaling for gradient   0.9818


 average (electrostatic) potential at core
  the test charge radii are     0.7089  0.6991  1.0452  0.9406  0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -71.6029       2 -71.5681       3 -71.5501       4 -71.5502       5 -71.5744
       6 -71.5541       7 -71.5460       8 -71.6487       9 -71.5499      10 -71.5549
      11 -71.5637      12 -71.7741      13 -72.2354      14 -72.1671      15 -72.1606
      16 -72.1622      17 -72.1579      18 -72.3224      19 -71.5549      20 -71.7773
      21 -71.5775      22 -71.6600      23 -71.5421      24 -71.6996      25 -71.5732
      26 -71.5510      27 -71.5840      28 -71.7246      29 -71.5997      30 -71.5721
      31 -72.1624      32 -72.4063      33 -72.1879      34 -72.3348      35 -72.1802
      36 -72.1596      37 -56.6858      38 -56.6001      39 -56.5737      40 -56.5658
      41 -56.6206      42 -56.5737      43 -56.6419      44 -56.5739      45 -56.5618
      46 -56.5686      47 -56.5930      48 -56.7245      49 -55.9048      50 -55.8116
      51 -55.7480      52 -55.7826      53 -55.8450      54 -55.7829      55 -56.5960
      56 -56.7241      57 -56.6279      58 -56.6556      59 -56.5564      60 -56.6369
      61 -56.5665      62 -56.6107      63 -56.6293      64 -56.6571      65 -56.6869
      66 -56.5976      67 -55.8108      68 -55.9039      69 -55.8608      70 -55.8233
      71 -55.7438      72 -55.7978      73 -53.8910      74 -89.2913      75 -89.2987
      76 -89.2857      77 -89.3569      78 -89.3057      79 -89.2813      80 -89.2928
      81 -89.3600      82 -89.3036      83 -89.3004      84 -89.2917      85 -90.9180
      86 -96.9293      87 -96.9264      88 -96.9191      89 -96.9150      90 -96.9163
      91 -96.4803      92 -96.8938      93 -96.4860      94 -96.9261      95 -96.9072
      96 -96.9167      97 -96.9224      98 -39.1527      99 -39.0934     100 -38.9804
     101 -39.0686     102 -39.1119     103 -39.0667     104 -39.0877     105 -39.1480
     106 -39.1206     107 -38.9822     108 -38.9722     109 -38.9551     110 -37.3721
     111 -37.5333     112 -37.5097     113 -37.5697     114 -76.9503
 
 
 
 E-fermi :  -0.9596     XC(G=0):  -5.3047     alpha+bet : -4.5153


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5674      1.00000
      2     -24.4880      1.00000
      3     -24.4418      1.00000
      4     -24.4270      1.00000
      5     -24.3854      1.00000
      6     -24.3766      1.00000
      7     -24.3614      1.00000
      8     -24.3187      1.00000
      9     -24.2928      1.00000
     10     -24.2687      1.00000
     11     -24.2613      1.00000
     12     -24.2360      1.00000
     13     -19.7350      1.00000
     14     -19.3966      1.00000
     15     -19.2955      1.00000
     16     -19.2839      1.00000
     17     -19.2580      1.00000
     18     -19.2384      1.00000
     19     -19.2314      1.00000
     20     -19.2072      1.00000
     21     -19.1899      1.00000
     22     -19.1655      1.00000
     23     -19.1479      1.00000
     24     -19.1418      1.00000
     25     -19.0542      1.00000
     26     -18.5514      1.00000
     27     -18.4905      1.00000
     28     -18.4771      1.00000
     29     -18.4625      1.00000
     30     -18.4290      1.00000
     31     -18.4099      1.00000
     32     -16.7976      1.00000
     33     -16.7622      1.00000
     34     -16.7566      1.00000
     35     -16.7172      1.00000
     36     -16.7045      1.00000
     37     -16.6600      1.00000
     38     -16.6276      1.00000
     39     -16.5192      1.00000
     40     -16.4902      1.00000
     41     -16.4807      1.00000
     42     -16.4604      1.00000
     43     -16.4367      1.00000
     44     -16.4060      1.00000
     45     -16.3833      1.00000
     46     -16.2991      1.00000
     47     -16.2771      1.00000
     48     -16.0814      1.00000
     49     -16.0716      1.00000
     50     -15.5439      1.00000
     51     -15.4943      1.00000
     52     -15.4910      1.00000
     53     -15.4545      1.00000
     54     -15.4240      1.00000
     55     -15.4063      1.00000
     56     -14.2634      1.00000
     57     -14.1943      1.00000
     58     -14.1788      1.00000
     59     -14.1583      1.00000
     60     -14.1222      1.00000
     61     -14.0928      1.00000
     62     -12.8687      1.00000
     63     -12.7885      1.00000
     64     -12.7433      1.00000
     65     -12.6869      1.00000
     66     -12.6773      1.00000
     67     -12.6439      1.00000
     68     -12.5476      1.00000
     69     -11.8886      1.00000
     70     -11.8231      1.00000
     71     -11.7952      1.00000
     72     -11.7402      1.00000
     73     -11.6974      1.00000
     74     -11.6725      1.00000
     75     -11.2597      1.00000
     76     -11.1680      1.00000
     77     -11.1212      1.00000
     78     -11.0972      1.00000
     79     -11.0783      1.00000
     80     -11.0462      1.00000
     81     -11.0274      1.00000
     82     -10.9964      1.00000
     83     -10.9869      1.00000
     84     -10.9482      1.00000
     85     -10.9029      1.00000
     86     -10.7877      1.00000
     87     -10.2329      1.00000
     88     -10.0997      1.00000
     89      -9.9865      1.00000
     90      -9.8877      1.00000
     91      -9.7897      1.00000
     92      -9.7657      1.00000
     93      -9.5663      1.00000
     94      -9.1186      1.00000
     95      -9.0394      1.00000
     96      -9.0193      1.00000
     97      -8.9996      1.00000
     98      -8.8919      1.00000
     99      -8.8841      1.00000
    100      -8.8626      1.00000
    101      -8.8591      1.00000
    102      -8.8465      1.00000
    103      -8.5639      1.00000
    104      -8.5594      1.00000
    105      -8.5051      1.00000
    106      -8.3838      1.00000
    107      -8.3366      1.00000
    108      -8.3034      1.00000
    109      -8.2276      1.00000
    110      -8.0175      1.00000
    111      -8.0002      1.00000
    112      -7.9244      1.00000
    113      -7.9076      1.00000
    114      -7.8818      1.00000
    115      -7.8487      1.00000
    116      -7.8308      1.00000
    117      -7.8020      1.00000
    118      -7.7587      1.00000
    119      -7.7184      1.00000
    120      -7.6871      1.00000
    121      -7.6593      1.00000
    122      -7.5919      1.00000
    123      -7.2652      1.00000
    124      -7.1862      1.00000
    125      -7.1339      1.00000
    126      -7.1075      1.00000
    127      -7.0730      1.00000
    128      -7.0568      1.00000
    129      -7.0144      1.00000
    130      -6.9225      1.00000
    131      -6.8911      1.00000
    132      -6.7313      1.00000
    133      -6.5802      1.00000
    134      -6.5242      1.00000
    135      -6.5035      1.00000
    136      -6.4644      1.00000
    137      -6.4573      1.00000
    138      -6.4036      1.00000
    139      -6.3439      1.00000
    140      -6.3100      1.00000
    141      -6.3046      1.00000
    142      -6.2478      1.00000
    143      -6.2221      1.00000
    144      -6.1811      1.00000
    145      -6.1521      1.00000
    146      -6.0458      1.00000
    147      -5.9904      1.00000
    148      -5.8917      1.00000
    149      -5.8400      1.00000
    150      -5.8335      1.00000
    151      -5.8199      1.00000
    152      -5.8016      1.00000
    153      -5.7850      1.00000
    154      -5.7468      1.00000
    155      -5.7135      1.00000
    156      -5.7015      1.00000
    157      -5.6815      1.00000
    158      -5.6592      1.00000
    159      -5.6220      1.00000
    160      -5.5935      1.00000
    161      -5.5688      1.00000
    162      -5.5618      1.00000
    163      -5.5259      1.00000
    164      -5.4989      1.00000
    165      -5.4717      1.00000
    166      -5.4463      1.00000
    167      -5.4104      1.00000
    168      -5.3858      1.00000
    169      -5.3564      1.00000
    170      -5.3203      1.00000
    171      -5.3067      1.00000
    172      -5.3022      1.00000
    173      -5.2838      1.00000
    174      -5.2801      1.00000
    175      -5.2670      1.00000
    176      -5.2525      1.00000
    177      -5.2304      1.00000
    178      -5.2078      1.00000
    179      -5.1999      1.00000
    180      -5.1822      1.00000
    181      -5.1630      1.00000
    182      -5.1589      1.00000
    183      -5.1332      1.00000
    184      -5.1158      1.00000
    185      -5.0800      1.00000
    186      -5.0391      1.00000
    187      -4.9717      1.00000
    188      -4.9381      1.00000
    189      -4.8756      1.00000
    190      -4.8529      1.00000
    191      -4.8384      1.00000
    192      -4.7945      1.00000
    193      -4.7437      1.00000
    194      -4.6834      1.00000
    195      -4.6781      1.00000
    196      -4.5895      1.00000
    197      -4.5847      1.00000
    198      -4.5562      1.00000
    199      -4.5405      1.00000
    200      -4.5334      1.00000
    201      -4.5065      1.00000
    202      -4.4525      1.00000
    203      -4.4023      1.00000
    204      -4.3925      1.00000
    205      -4.3209      1.00000
    206      -4.2869      1.00000
    207      -4.0755      1.00000
    208      -4.0402      1.00000
    209      -4.0213      1.00000
    210      -3.9704      1.00000
    211      -3.9575      1.00000
    212      -3.9166      1.00000
    213      -3.8854      1.00000
    214      -3.8407      1.00000
    215      -3.8024      1.00000
    216      -3.6406      1.00000
    217      -3.5869      1.00000
    218      -3.4639      1.00000
    219      -3.3650      1.00000
    220      -3.3294      1.00000
    221      -3.3081      1.00000
    222      -3.2693      1.00000
    223      -3.1812      1.00000
    224      -3.1292      1.00000
    225      -2.8103      1.00000
    226      -2.7296      1.00000
    227      -2.7124      1.00000
    228      -2.6520      1.00000
    229      -2.6304      1.00000
    230      -2.5384      1.00000
    231      -2.4410      1.00000
    232      -2.4279      1.00000
    233      -2.4175      1.00000
    234      -2.3420      1.00000
    235      -2.3409      1.00000
    236      -2.3136      1.00000
    237      -2.2810      1.00000
    238      -2.1869      1.00000
    239      -2.1597      1.00000
    240      -2.0570      1.00000
    241      -2.0545      1.00000
    242      -2.0291      1.00000
    243      -2.0141      1.00000
    244      -1.9914      1.00000
    245      -1.9527      1.00000
    246      -1.9350      1.00000
    247      -1.8020      1.00000
    248      -1.7500      1.00000
    249      -1.6806      1.00000
    250      -1.6482      1.00000
    251      -1.5995      1.00000
    252      -1.5773      1.00000
    253      -1.5727      1.00000
    254      -1.5704      1.00000
    255      -1.5022      1.00000
    256      -1.4926      1.00000
    257      -1.4172      1.00000
    258      -1.3917      1.00000
    259      -1.3650      1.00000
    260      -1.3586      1.00000
    261      -1.3001      1.00000
    262      -1.2838      1.00000
    263      -1.2788      1.00000
    264      -1.2457      1.00000
    265      -1.2246      1.00000
    266      -1.1850      1.00000
    267      -1.1819      1.00000
    268      -1.1582      1.00000
    269      -1.1426      1.00000
    270      -1.0950      1.00000
    271      -1.0247      1.00000
    272      -1.0129      1.00000
    273      -0.4423      0.00000
    274      -0.2878      0.00000
    275      -0.1259      0.00000
    276      -0.1100      0.00000
    277      -0.1051      0.00000
    278      -0.0599      0.00000
    279       0.2022      0.00000
    280       0.2362      0.00000
    281       0.2782      0.00000
    282       0.3000      0.00000
    283       0.3241      0.00000
    284       0.3851      0.00000
    285       0.4264      0.00000
    286       0.4292      0.00000
    287       0.4428      0.00000
    288       0.4593      0.00000
    289       0.4795      0.00000
    290       0.5149      0.00000
    291       0.6070      0.00000
    292       0.6457      0.00000
    293       0.6703      0.00000
    294       0.6985      0.00000
    295       0.7637      0.00000
    296       0.8061      0.00000
    297       2.0406      0.00000
    298       2.1527      0.00000
    299       2.1729      0.00000
    300       2.2112      0.00000
    301       2.2686      0.00000
    302       2.2843      0.00000
    303       2.7408      0.00000
    304       2.7732      0.00000
    305       2.8527      0.00000
    306       2.9035      0.00000
    307       2.9409      0.00000
    308       2.9599      0.00000
    309       3.0076      0.00000
    310       3.0808      0.00000
    311       3.1504      0.00000
    312       3.1731      0.00000
    313       3.1951      0.00000
    314       3.2395      0.00000
    315       3.2544      0.00000
    316       3.4822      0.00000
    317       3.5261      0.00000
    318       3.6321      0.00000
    319       3.7415      0.00000
    320       3.7520      0.00000
    321       3.8085      0.00000
    322       3.8505      0.00000
    323       3.8846      0.00000
    324       3.9021      0.00000
    325       3.9713      0.00000
    326       4.0024      0.00000
    327       4.1304      0.00000
    328       4.2377      0.00000
    329       4.4081      0.00000
    330       4.6214      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.5671      1.00000
      2     -24.4878      1.00000
      3     -24.4458      1.00000
      4     -24.4236      1.00000
      5     -24.3840      1.00000
      6     -24.3766      1.00000
      7     -24.3631      1.00000
      8     -24.3187      1.00000
      9     -24.2913      1.00000
     10     -24.2700      1.00000
     11     -24.2596      1.00000
     12     -24.2373      1.00000
     13     -19.7350      1.00000
     14     -19.3953      1.00000
     15     -19.2944      1.00000
     16     -19.2850      1.00000
     17     -19.2632      1.00000
     18     -19.2398      1.00000
     19     -19.2346      1.00000
     20     -19.2049      1.00000
     21     -19.1949      1.00000
     22     -19.1692      1.00000
     23     -19.1461      1.00000
     24     -19.1123      1.00000
     25     -19.0695      1.00000
     26     -18.5471      1.00000
     27     -18.4933      1.00000
     28     -18.4789      1.00000
     29     -18.4590      1.00000
     30     -18.4303      1.00000
     31     -18.4140      1.00000
     32     -16.7932      1.00000
     33     -16.7834      1.00000
     34     -16.7612      1.00000
     35     -16.7182      1.00000
     36     -16.6925      1.00000
     37     -16.6656      1.00000
     38     -16.5900      1.00000
     39     -16.5384      1.00000
     40     -16.4872      1.00000
     41     -16.4807      1.00000
     42     -16.4447      1.00000
     43     -16.4233      1.00000
     44     -16.3952      1.00000
     45     -16.3814      1.00000
     46     -16.3187      1.00000
     47     -16.2995      1.00000
     48     -16.0804      1.00000
     49     -16.0784      1.00000
     50     -15.5440      1.00000
     51     -15.4978      1.00000
     52     -15.4819      1.00000
     53     -15.4649      1.00000
     54     -15.4197      1.00000
     55     -15.4110      1.00000
     56     -14.2441      1.00000
     57     -14.2036      1.00000
     58     -14.1746      1.00000
     59     -14.1501      1.00000
     60     -14.1279      1.00000
     61     -14.0964      1.00000
     62     -12.8687      1.00000
     63     -12.7632      1.00000
     64     -12.7476      1.00000
     65     -12.6912      1.00000
     66     -12.6688      1.00000
     67     -12.6404      1.00000
     68     -12.5961      1.00000
     69     -11.8909      1.00000
     70     -11.8120      1.00000
     71     -11.7957      1.00000
     72     -11.7408      1.00000
     73     -11.7126      1.00000
     74     -11.6754      1.00000
     75     -11.2630      1.00000
     76     -11.1336      1.00000
     77     -11.1149      1.00000
     78     -11.0843      1.00000
     79     -11.0625      1.00000
     80     -11.0397      1.00000
     81     -11.0322      1.00000
     82     -10.9946      1.00000
     83     -10.9682      1.00000
     84     -10.9426      1.00000
     85     -10.8935      1.00000
     86     -10.8504      1.00000
     87     -10.1565      1.00000
     88     -10.1208      1.00000
     89     -10.0430      1.00000
     90      -9.9772      1.00000
     91      -9.8721      1.00000
     92      -9.7758      1.00000
     93      -9.2288      1.00000
     94      -9.1418      1.00000
     95      -9.0753      1.00000
     96      -9.0412      1.00000
     97      -9.0154      1.00000
     98      -9.0012      1.00000
     99      -8.9279      1.00000
    100      -8.8635      1.00000
    101      -8.7955      1.00000
    102      -8.7587      1.00000
    103      -8.6450      1.00000
    104      -8.6393      1.00000
    105      -8.5021      1.00000
    106      -8.3598      1.00000
    107      -8.3024      1.00000
    108      -8.2539      1.00000
    109      -8.1980      1.00000
    110      -8.1088      1.00000
    111      -7.9879      1.00000
    112      -7.9235      1.00000
    113      -7.9001      1.00000
    114      -7.8964      1.00000
    115      -7.8440      1.00000
    116      -7.8388      1.00000
    117      -7.7805      1.00000
    118      -7.7499      1.00000
    119      -7.7104      1.00000
    120      -7.6835      1.00000
    121      -7.6532      1.00000
    122      -7.6282      1.00000
    123      -7.2343      1.00000
    124      -7.2203      1.00000
    125      -7.0894      1.00000
    126      -7.0751      1.00000
    127      -7.0592      1.00000
    128      -7.0482      1.00000
    129      -7.0229      1.00000
    130      -6.9850      1.00000
    131      -6.7919      1.00000
    132      -6.7357      1.00000
    133      -6.6597      1.00000
    134      -6.5379      1.00000
    135      -6.5242      1.00000
    136      -6.4690      1.00000
    137      -6.4364      1.00000
    138      -6.4248      1.00000
    139      -6.3576      1.00000
    140      -6.2925      1.00000
    141      -6.2743      1.00000
    142      -6.2499      1.00000
    143      -6.2000      1.00000
    144      -6.1862      1.00000
    145      -6.1751      1.00000
    146      -6.0282      1.00000
    147      -6.0071      1.00000
    148      -5.8853      1.00000
    149      -5.8631      1.00000
    150      -5.8390      1.00000
    151      -5.8200      1.00000
    152      -5.7937      1.00000
    153      -5.7645      1.00000
    154      -5.7304      1.00000
    155      -5.7166      1.00000
    156      -5.6905      1.00000
    157      -5.6691      1.00000
    158      -5.6523      1.00000
    159      -5.6284      1.00000
    160      -5.5951      1.00000
    161      -5.5597      1.00000
    162      -5.5571      1.00000
    163      -5.5372      1.00000
    164      -5.5180      1.00000
    165      -5.4714      1.00000
    166      -5.4702      1.00000
    167      -5.4326      1.00000
    168      -5.3960      1.00000
    169      -5.3758      1.00000
    170      -5.3559      1.00000
    171      -5.3545      1.00000
    172      -5.3373      1.00000
    173      -5.3148      1.00000
    174      -5.2919      1.00000
    175      -5.2842      1.00000
    176      -5.2563      1.00000
    177      -5.2346      1.00000
    178      -5.1949      1.00000
    179      -5.1881      1.00000
    180      -5.1674      1.00000
    181      -5.1229      1.00000
    182      -5.1110      1.00000
    183      -5.0716      1.00000
    184      -5.0636      1.00000
    185      -5.0295      1.00000
    186      -5.0032      1.00000
    187      -4.9529      1.00000
    188      -4.9412      1.00000
    189      -4.8814      1.00000
    190      -4.8554      1.00000
    191      -4.8520      1.00000
    192      -4.8065      1.00000
    193      -4.7607      1.00000
    194      -4.6878      1.00000
    195      -4.6712      1.00000
    196      -4.6206      1.00000
    197      -4.6085      1.00000
    198      -4.5491      1.00000
    199      -4.5409      1.00000
    200      -4.5270      1.00000
    201      -4.5115      1.00000
    202      -4.4563      1.00000
    203      -4.4207      1.00000
    204      -4.4049      1.00000
    205      -4.3232      1.00000
    206      -4.2848      1.00000
    207      -4.0943      1.00000
    208      -4.0327      1.00000
    209      -4.0131      1.00000
    210      -3.9736      1.00000
    211      -3.9512      1.00000
    212      -3.9308      1.00000
    213      -3.8939      1.00000
    214      -3.8440      1.00000
    215      -3.8212      1.00000
    216      -3.6691      1.00000
    217      -3.5927      1.00000
    218      -3.4623      1.00000
    219      -3.3205      1.00000
    220      -3.2969      1.00000
    221      -3.2849      1.00000
    222      -3.1727      1.00000
    223      -3.1350      1.00000
    224      -3.0632      1.00000
    225      -2.9617      1.00000
    226      -2.7273      1.00000
    227      -2.6674      1.00000
    228      -2.6447      1.00000
    229      -2.6411      1.00000
    230      -2.5826      1.00000
    231      -2.5418      1.00000
    232      -2.4648      1.00000
    233      -2.3910      1.00000
    234      -2.3542      1.00000
    235      -2.3328      1.00000
    236      -2.3229      1.00000
    237      -2.2585      1.00000
    238      -2.1833      1.00000
    239      -2.1649      1.00000
    240      -2.0571      1.00000
    241      -2.0548      1.00000
    242      -2.0252      1.00000
    243      -2.0192      1.00000
    244      -1.9909      1.00000
    245      -1.9755      1.00000
    246      -1.9518      1.00000
    247      -1.7723      1.00000
    248      -1.7282      1.00000
    249      -1.6752      1.00000
    250      -1.6354      1.00000
    251      -1.5972      1.00000
    252      -1.5855      1.00000
    253      -1.5702      1.00000
    254      -1.5505      1.00000
    255      -1.5045      1.00000
    256      -1.4857      1.00000
    257      -1.4150      1.00000
    258      -1.3919      1.00000
    259      -1.3561      1.00000
    260      -1.3362      1.00000
    261      -1.2897      1.00000
    262      -1.2729      1.00000
    263      -1.2675      1.00000
    264      -1.2436      1.00000
    265      -1.2342      1.00000
    266      -1.2196      1.00000
    267      -1.1841      1.00000
    268      -1.1482      1.00000
    269      -1.1379      1.00000
    270      -1.0851      1.00000
    271      -1.0611      1.00000
    272      -1.0300      1.00000
    273      -0.4382      0.00000
    274      -0.2902      0.00000
    275      -0.1370      0.00000
    276      -0.1091      0.00000
    277      -0.0944      0.00000
    278      -0.0667      0.00000
    279       0.2114      0.00000
    280       0.2509      0.00000
    281       0.2949      0.00000
    282       0.3105      0.00000
    283       0.3187      0.00000
    284       0.3480      0.00000
    285       0.4291      0.00000
    286       0.4366      0.00000
    287       0.4483      0.00000
    288       0.4622      0.00000
    289       0.4711      0.00000
    290       0.5097      0.00000
    291       0.5956      0.00000
    292       0.6364      0.00000
    293       0.6771      0.00000
    294       0.7009      0.00000
    295       0.7625      0.00000
    296       0.8086      0.00000
    297       2.0558      0.00000
    298       2.1626      0.00000
    299       2.1834      0.00000
    300       2.2034      0.00000
    301       2.2401      0.00000
    302       2.2890      0.00000
    303       2.7360      0.00000
    304       2.8398      0.00000
    305       2.8654      0.00000
    306       2.9018      0.00000
    307       2.9447      0.00000
    308       3.0011      0.00000
    309       3.0399      0.00000
    310       3.1102      0.00000
    311       3.1253      0.00000
    312       3.1723      0.00000
    313       3.1926      0.00000
    314       3.2116      0.00000
    315       3.2314      0.00000
    316       3.2600      0.00000
    317       3.4808      0.00000
    318       3.5467      0.00000
    319       3.5554      0.00000
    320       3.6960      0.00000
    321       3.8381      0.00000
    322       3.8686      0.00000
    323       3.9053      0.00000
    324       4.0018      0.00000
    325       4.1908      0.00000
    326       4.2092      0.00000
    327       4.2445      0.00000
    328       4.2826      0.00000
    329       4.4687      0.00000
    330       4.5121      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5671      1.00000
      2     -24.4884      1.00000
      3     -24.4420      1.00000
      4     -24.4282      1.00000
      5     -24.3794      1.00000
      6     -24.3765      1.00000
      7     -24.3676      1.00000
      8     -24.3174      1.00000
      9     -24.2906      1.00000
     10     -24.2711      1.00000
     11     -24.2596      1.00000
     12     -24.2370      1.00000
     13     -19.7350      1.00000
     14     -19.3966      1.00000
     15     -19.2965      1.00000
     16     -19.2781      1.00000
     17     -19.2540      1.00000
     18     -19.2418      1.00000
     19     -19.2347      1.00000
     20     -19.2270      1.00000
     21     -19.1831      1.00000
     22     -19.1659      1.00000
     23     -19.1570      1.00000
     24     -19.0979      1.00000
     25     -19.0765      1.00000
     26     -18.5473      1.00000
     27     -18.4921      1.00000
     28     -18.4797      1.00000
     29     -18.4583      1.00000
     30     -18.4331      1.00000
     31     -18.4120      1.00000
     32     -16.7866      1.00000
     33     -16.7736      1.00000
     34     -16.7531      1.00000
     35     -16.7378      1.00000
     36     -16.7144      1.00000
     37     -16.6508      1.00000
     38     -16.5669      1.00000
     39     -16.5366      1.00000
     40     -16.5232      1.00000
     41     -16.4768      1.00000
     42     -16.4570      1.00000
     43     -16.4241      1.00000
     44     -16.3932      1.00000
     45     -16.3659      1.00000
     46     -16.3273      1.00000
     47     -16.2800      1.00000
     48     -16.0918      1.00000
     49     -16.0731      1.00000
     50     -15.5423      1.00000
     51     -15.4943      1.00000
     52     -15.4833      1.00000
     53     -15.4648      1.00000
     54     -15.4332      1.00000
     55     -15.4012      1.00000
     56     -14.2463      1.00000
     57     -14.2002      1.00000
     58     -14.1757      1.00000
     59     -14.1521      1.00000
     60     -14.1207      1.00000
     61     -14.1011      1.00000
     62     -12.8687      1.00000
     63     -12.7859      1.00000
     64     -12.7197      1.00000
     65     -12.7002      1.00000
     66     -12.6694      1.00000
     67     -12.6235      1.00000
     68     -12.6091      1.00000
     69     -11.8829      1.00000
     70     -11.8470      1.00000
     71     -11.7635      1.00000
     72     -11.7519      1.00000
     73     -11.6966      1.00000
     74     -11.6845      1.00000
     75     -11.2335      1.00000
     76     -11.1898      1.00000
     77     -11.0970      1.00000
     78     -11.0727      1.00000
     79     -11.0696      1.00000
     80     -11.0561      1.00000
     81     -11.0279      1.00000
     82     -10.9788      1.00000
     83     -10.9731      1.00000
     84     -10.9401      1.00000
     85     -10.8835      1.00000
     86     -10.8590      1.00000
     87     -10.1688      1.00000
     88     -10.0850      1.00000
     89     -10.0289      1.00000
     90     -10.0143      1.00000
     91      -9.8542      1.00000
     92      -9.7987      1.00000
     93      -9.2457      1.00000
     94      -9.1190      1.00000
     95      -9.0745      1.00000
     96      -9.0594      1.00000
     97      -9.0035      1.00000
     98      -8.9720      1.00000
     99      -8.9377      1.00000
    100      -8.8693      1.00000
    101      -8.7881      1.00000
    102      -8.7619      1.00000
    103      -8.6558      1.00000
    104      -8.6483      1.00000
    105      -8.4733      1.00000
    106      -8.3908      1.00000
    107      -8.3218      1.00000
    108      -8.2251      1.00000
    109      -8.2014      1.00000
    110      -8.1095      1.00000
    111      -7.9966      1.00000
    112      -7.9142      1.00000
    113      -7.9013      1.00000
    114      -7.8913      1.00000
    115      -7.8428      1.00000
    116      -7.8365      1.00000
    117      -7.7899      1.00000
    118      -7.7396      1.00000
    119      -7.7109      1.00000
    120      -7.6856      1.00000
    121      -7.6586      1.00000
    122      -7.6259      1.00000
    123      -7.2315      1.00000
    124      -7.1821      1.00000
    125      -7.1119      1.00000
    126      -7.1113      1.00000
    127      -7.0694      1.00000
    128      -7.0597      1.00000
    129      -7.0089      1.00000
    130      -6.9166      1.00000
    131      -6.8337      1.00000
    132      -6.7601      1.00000
    133      -6.6729      1.00000
    134      -6.5364      1.00000
    135      -6.4896      1.00000
    136      -6.4674      1.00000
    137      -6.4386      1.00000
    138      -6.3974      1.00000
    139      -6.3569      1.00000
    140      -6.3037      1.00000
    141      -6.2858      1.00000
    142      -6.2449      1.00000
    143      -6.2270      1.00000
    144      -6.1973      1.00000
    145      -6.1536      1.00000
    146      -6.0395      1.00000
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    148      -5.8682      1.00000
    149      -5.8542      1.00000
    150      -5.8456      1.00000
    151      -5.8443      1.00000
    152      -5.7941      1.00000
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    160      -5.6243      1.00000
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    162      -5.5399      1.00000
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    165      -5.4699      1.00000
    166      -5.4651      1.00000
    167      -5.4453      1.00000
    168      -5.4218      1.00000
    169      -5.4064      1.00000
    170      -5.3650      1.00000
    171      -5.3439      1.00000
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    173      -5.3228      1.00000
    174      -5.3051      1.00000
    175      -5.2602      1.00000
    176      -5.2416      1.00000
    177      -5.2261      1.00000
    178      -5.2084      1.00000
    179      -5.1803      1.00000
    180      -5.1617      1.00000
    181      -5.1464      1.00000
    182      -5.1172      1.00000
    183      -5.0940      1.00000
    184      -5.0477      1.00000
    185      -5.0289      1.00000
    186      -5.0158      1.00000
    187      -4.9416      1.00000
    188      -4.9180      1.00000
    189      -4.8889      1.00000
    190      -4.8629      1.00000
    191      -4.8529      1.00000
    192      -4.8390      1.00000
    193      -4.7560      1.00000
    194      -4.7271      1.00000
    195      -4.6296      1.00000
    196      -4.6022      1.00000
    197      -4.5943      1.00000
    198      -4.5408      1.00000
    199      -4.5325      1.00000
    200      -4.5199      1.00000
    201      -4.5066      1.00000
    202      -4.4859      1.00000
    203      -4.4473      1.00000
    204      -4.4122      1.00000
    205      -4.3447      1.00000
    206      -4.2480      1.00000
    207      -4.0796      1.00000
    208      -4.0280      1.00000
    209      -3.9988      1.00000
    210      -3.9704      1.00000
    211      -3.9557      1.00000
    212      -3.9458      1.00000
    213      -3.9232      1.00000
    214      -3.8411      1.00000
    215      -3.7879      1.00000
    216      -3.6255      1.00000
    217      -3.6090      1.00000
    218      -3.4823      1.00000
    219      -3.3506      1.00000
    220      -3.3323      1.00000
    221      -3.2485      1.00000
    222      -3.1927      1.00000
    223      -3.1316      1.00000
    224      -3.0482      1.00000
    225      -2.9482      1.00000
    226      -2.7521      1.00000
    227      -2.6552      1.00000
    228      -2.6497      1.00000
    229      -2.6109      1.00000
    230      -2.5710      1.00000
    231      -2.5473      1.00000
    232      -2.4648      1.00000
    233      -2.3966      1.00000
    234      -2.3437      1.00000
    235      -2.3282      1.00000
    236      -2.3234      1.00000
    237      -2.3167      1.00000
    238      -2.1708      1.00000
    239      -2.1598      1.00000
    240      -2.0648      1.00000
    241      -2.0539      1.00000
    242      -2.0189      1.00000
    243      -2.0039      1.00000
    244      -2.0011      1.00000
    245      -1.9858      1.00000
    246      -1.9039      1.00000
    247      -1.7950      1.00000
    248      -1.7247      1.00000
    249      -1.6991      1.00000
    250      -1.6380      1.00000
    251      -1.5878      1.00000
    252      -1.5801      1.00000
    253      -1.5736      1.00000
    254      -1.5478      1.00000
    255      -1.5077      1.00000
    256      -1.4917      1.00000
    257      -1.4141      1.00000
    258      -1.3872      1.00000
    259      -1.3579      1.00000
    260      -1.3537      1.00000
    261      -1.2856      1.00000
    262      -1.2693      1.00000
    263      -1.2560      1.00000
    264      -1.2541      1.00000
    265      -1.2347      1.00000
    266      -1.2147      1.00000
    267      -1.1670      1.00000
    268      -1.1473      1.00000
    269      -1.1445      1.00000
    270      -1.0913      1.00000
    271      -1.0582      1.00000
    272      -1.0303      1.00000
    273      -0.4371      0.00000
    274      -0.2907      0.00000
    275      -0.1213      0.00000
    276      -0.1136      0.00000
    277      -0.1043      0.00000
    278      -0.0670      0.00000
    279       0.2079      0.00000
    280       0.2596      0.00000
    281       0.2904      0.00000
    282       0.3015      0.00000
    283       0.3239      0.00000
    284       0.3512      0.00000
    285       0.4238      0.00000
    286       0.4448      0.00000
    287       0.4523      0.00000
    288       0.4554      0.00000
    289       0.4707      0.00000
    290       0.5015      0.00000
    291       0.6062      0.00000
    292       0.6502      0.00000
    293       0.6603      0.00000
    294       0.7134      0.00000
    295       0.7429      0.00000
    296       0.8146      0.00000
    297       2.0669      0.00000
    298       2.1294      0.00000
    299       2.2053      0.00000
    300       2.2110      0.00000
    301       2.2402      0.00000
    302       2.2796      0.00000
    303       2.7822      0.00000
    304       2.7953      0.00000
    305       2.8442      0.00000
    306       2.9449      0.00000
    307       2.9533      0.00000
    308       2.9863      0.00000
    309       3.0218      0.00000
    310       3.0936      0.00000
    311       3.1455      0.00000
    312       3.1739      0.00000
    313       3.1840      0.00000
    314       3.2204      0.00000
    315       3.2335      0.00000
    316       3.2564      0.00000
    317       3.4842      0.00000
    318       3.5202      0.00000
    319       3.5634      0.00000
    320       3.6911      0.00000
    321       3.8112      0.00000
    322       3.8336      0.00000
    323       3.9606      0.00000
    324       3.9970      0.00000
    325       4.1501      0.00000
    326       4.2256      0.00000
    327       4.2717      0.00000
    328       4.3333      0.00000
    329       4.3997      0.00000
    330       4.4450      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.5672      1.00000
      2     -24.4886      1.00000
      3     -24.4408      1.00000
      4     -24.4283      1.00000
      5     -24.3872      1.00000
      6     -24.3685      1.00000
      7     -24.3676      1.00000
      8     -24.3174      1.00000
      9     -24.2896      1.00000
     10     -24.2695      1.00000
     11     -24.2666      1.00000
     12     -24.2336      1.00000
     13     -19.7349      1.00000
     14     -19.3960      1.00000
     15     -19.2978      1.00000
     16     -19.2784      1.00000
     17     -19.2503      1.00000
     18     -19.2418      1.00000
     19     -19.2304      1.00000
     20     -19.2272      1.00000
     21     -19.1947      1.00000
     22     -19.1635      1.00000
     23     -19.1520      1.00000
     24     -19.1045      1.00000
     25     -19.0737      1.00000
     26     -18.5495      1.00000
     27     -18.4921      1.00000
     28     -18.4753      1.00000
     29     -18.4639      1.00000
     30     -18.4344      1.00000
     31     -18.4039      1.00000
     32     -16.8005      1.00000
     33     -16.7810      1.00000
     34     -16.7662      1.00000
     35     -16.7575      1.00000
     36     -16.7310      1.00000
     37     -16.5727      1.00000
     38     -16.5468      1.00000
     39     -16.5302      1.00000
     40     -16.5089      1.00000
     41     -16.4828      1.00000
     42     -16.4628      1.00000
     43     -16.4308      1.00000
     44     -16.4000      1.00000
     45     -16.3843      1.00000
     46     -16.3337      1.00000
     47     -16.2812      1.00000
     48     -16.0880      1.00000
     49     -16.0779      1.00000
     50     -15.5439      1.00000
     51     -15.4951      1.00000
     52     -15.4900      1.00000
     53     -15.4594      1.00000
     54     -15.4290      1.00000
     55     -15.3932      1.00000
     56     -14.2575      1.00000
     57     -14.2047      1.00000
     58     -14.1657      1.00000
     59     -14.1611      1.00000
     60     -14.1379      1.00000
     61     -14.0834      1.00000
     62     -12.8687      1.00000
     63     -12.7935      1.00000
     64     -12.7184      1.00000
     65     -12.6842      1.00000
     66     -12.6761      1.00000
     67     -12.6241      1.00000
     68     -12.5915      1.00000
     69     -11.8986      1.00000
     70     -11.8115      1.00000
     71     -11.7593      1.00000
     72     -11.7346      1.00000
     73     -11.7003      1.00000
     74     -11.6817      1.00000
     75     -11.3810      1.00000
     76     -11.1450      1.00000
     77     -11.1193      1.00000
     78     -11.0825      1.00000
     79     -11.0618      1.00000
     80     -11.0274      1.00000
     81     -11.0009      1.00000
     82     -10.9791      1.00000
     83     -10.9557      1.00000
     84     -10.9447      1.00000
     85     -10.8938      1.00000
     86     -10.8508      1.00000
     87     -10.1798      1.00000
     88     -10.0849      1.00000
     89     -10.0688      1.00000
     90     -10.0302      1.00000
     91      -9.8097      1.00000
     92      -9.7074      1.00000
     93      -9.2466      1.00000
     94      -9.1209      1.00000
     95      -9.0941      1.00000
     96      -9.0743      1.00000
     97      -9.0349      1.00000
     98      -8.9930      1.00000
     99      -8.9513      1.00000
    100      -8.8089      1.00000
    101      -8.7804      1.00000
    102      -8.7619      1.00000
    103      -8.6517      1.00000
    104      -8.6452      1.00000
    105      -8.5387      1.00000
    106      -8.5040      1.00000
    107      -8.2452      1.00000
    108      -8.1909      1.00000
    109      -8.1689      1.00000
    110      -8.0986      1.00000
    111      -7.9962      1.00000
    112      -7.9157      1.00000
    113      -7.9022      1.00000
    114      -7.8905      1.00000
    115      -7.8426      1.00000
    116      -7.8241      1.00000
    117      -7.8212      1.00000
    118      -7.7515      1.00000
    119      -7.7036      1.00000
    120      -7.6925      1.00000
    121      -7.6376      1.00000
    122      -7.6209      1.00000
    123      -7.2249      1.00000
    124      -7.1840      1.00000
    125      -7.1348      1.00000
    126      -7.1105      1.00000
    127      -7.0838      1.00000
    128      -7.0273      1.00000
    129      -6.9416      1.00000
    130      -6.8447      1.00000
    131      -6.8151      1.00000
    132      -6.7192      1.00000
    133      -6.7060      1.00000
    134      -6.6847      1.00000
    135      -6.5903      1.00000
    136      -6.4878      1.00000
    137      -6.4605      1.00000
    138      -6.3979      1.00000
    139      -6.3333      1.00000
    140      -6.2985      1.00000
    141      -6.2708      1.00000
    142      -6.2522      1.00000
    143      -6.2056      1.00000
    144      -6.1573      1.00000
    145      -6.1408      1.00000
    146      -6.0499      1.00000
    147      -5.9884      1.00000
    148      -5.8646      1.00000
    149      -5.8564      1.00000
    150      -5.8514      1.00000
    151      -5.8381      1.00000
    152      -5.8290      1.00000
    153      -5.7799      1.00000
    154      -5.7468      1.00000
    155      -5.6959      1.00000
    156      -5.6784      1.00000
    157      -5.6657      1.00000
    158      -5.6434      1.00000
    159      -5.6084      1.00000
    160      -5.6003      1.00000
    161      -5.5753      1.00000
    162      -5.5238      1.00000
    163      -5.5188      1.00000
    164      -5.5101      1.00000
    165      -5.4879      1.00000
    166      -5.4752      1.00000
    167      -5.4536      1.00000
    168      -5.4073      1.00000
    169      -5.3872      1.00000
    170      -5.3729      1.00000
    171      -5.3236      1.00000
    172      -5.2979      1.00000
    173      -5.2871      1.00000
    174      -5.2732      1.00000
    175      -5.2611      1.00000
    176      -5.2416      1.00000
    177      -5.2153      1.00000
    178      -5.2042      1.00000
    179      -5.1843      1.00000
    180      -5.1684      1.00000
    181      -5.1510      1.00000
    182      -5.1298      1.00000
    183      -5.0846      1.00000
    184      -5.0779      1.00000
    185      -5.0441      1.00000
    186      -4.9947      1.00000
    187      -4.9804      1.00000
    188      -4.9038      1.00000
    189      -4.8750      1.00000
    190      -4.8562      1.00000
    191      -4.8523      1.00000
    192      -4.8275      1.00000
    193      -4.7503      1.00000
    194      -4.7190      1.00000
    195      -4.6393      1.00000
    196      -4.6135      1.00000
    197      -4.5964      1.00000
    198      -4.5730      1.00000
    199      -4.5559      1.00000
    200      -4.5244      1.00000
    201      -4.5117      1.00000
    202      -4.4914      1.00000
    203      -4.4534      1.00000
    204      -4.4244      1.00000
    205      -4.2399      1.00000
    206      -4.2128      1.00000
    207      -4.0781      1.00000
    208      -4.0308      1.00000
    209      -3.9936      1.00000
    210      -3.9722      1.00000
    211      -3.9690      1.00000
    212      -3.9303      1.00000
    213      -3.8995      1.00000
    214      -3.8658      1.00000
    215      -3.8225      1.00000
    216      -3.7216      1.00000
    217      -3.6345      1.00000
    218      -3.3556      1.00000
    219      -3.3442      1.00000
    220      -3.3344      1.00000
    221      -3.2790      1.00000
    222      -3.2450      1.00000
    223      -3.2272      1.00000
    224      -3.0611      1.00000
    225      -2.9473      1.00000
    226      -2.7326      1.00000
    227      -2.6519      1.00000
    228      -2.6241      1.00000
    229      -2.5834      1.00000
    230      -2.5182      1.00000
    231      -2.4923      1.00000
    232      -2.4540      1.00000
    233      -2.3897      1.00000
    234      -2.3774      1.00000
    235      -2.3391      1.00000
    236      -2.3288      1.00000
    237      -2.2620      1.00000
    238      -2.1903      1.00000
    239      -2.1199      1.00000
    240      -2.0971      1.00000
    241      -2.0617      1.00000
    242      -2.0438      1.00000
    243      -2.0331      1.00000
    244      -2.0025      1.00000
    245      -1.9708      1.00000
    246      -1.8939      1.00000
    247      -1.7731      1.00000
    248      -1.7424      1.00000
    249      -1.6967      1.00000
    250      -1.6470      1.00000
    251      -1.5970      1.00000
    252      -1.5833      1.00000
    253      -1.5670      1.00000
    254      -1.5640      1.00000
    255      -1.5175      1.00000
    256      -1.5008      1.00000
    257      -1.4162      1.00000
    258      -1.3899      1.00000
    259      -1.3511      1.00000
    260      -1.3376      1.00000
    261      -1.2924      1.00000
    262      -1.2831      1.00000
    263      -1.2455      1.00000
    264      -1.2438      1.00000
    265      -1.2148      1.00000
    266      -1.1872      1.00000
    267      -1.1629      1.00000
    268      -1.1548      1.00000
    269      -1.1424      1.00000
    270      -1.1107      1.00000
    271      -1.0805      1.00000
    272      -1.0276      1.00000
    273      -0.4435      0.00000
    274      -0.2879      0.00000
    275      -0.1327      0.00000
    276      -0.1228      0.00000
    277      -0.0875      0.00000
    278      -0.0611      0.00000
    279       0.2051      0.00000
    280       0.2544      0.00000
    281       0.2912      0.00000
    282       0.2966      0.00000
    283       0.3211      0.00000
    284       0.3636      0.00000
    285       0.4066      0.00000
    286       0.4388      0.00000
    287       0.4417      0.00000
    288       0.4649      0.00000
    289       0.5126      0.00000
    290       0.5259      0.00000
    291       0.5491      0.00000
    292       0.6302      0.00000
    293       0.6593      0.00000
    294       0.6850      0.00000
    295       0.8021      0.00000
    296       0.8114      0.00000
    297       2.0492      0.00000
    298       2.1305      0.00000
    299       2.1973      0.00000
    300       2.2402      0.00000
    301       2.2570      0.00000
    302       2.2861      0.00000
    303       2.7439      0.00000
    304       2.7884      0.00000
    305       2.8419      0.00000
    306       2.9498      0.00000
    307       2.9793      0.00000
    308       2.9874      0.00000
    309       3.0245      0.00000
    310       3.1001      0.00000
    311       3.1462      0.00000
    312       3.1574      0.00000
    313       3.1909      0.00000
    314       3.2269      0.00000
    315       3.2386      0.00000
    316       3.2555      0.00000
    317       3.5220      0.00000
    318       3.5859      0.00000
    319       3.6875      0.00000
    320       3.7019      0.00000
    321       3.7137      0.00000
    322       3.7380      0.00000
    323       3.8033      0.00000
    324       3.8492      0.00000
    325       4.1138      0.00000
    326       4.1865      0.00000
    327       4.3031      0.00000
    328       4.3424      0.00000
    329       4.5471      0.00000
    330       4.7194      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5847      1.00000
      2     -24.5233      1.00000
      3     -24.4516      1.00000
      4     -24.4318      1.00000
      5     -24.3982      1.00000
      6     -24.3820      1.00000
      7     -24.3598      1.00000
      8     -24.2834      1.00000
      9     -24.2806      1.00000
     10     -24.2648      1.00000
     11     -24.2481      1.00000
     12     -24.2392      1.00000
     13     -19.3944      1.00000
     14     -19.3506      1.00000
     15     -19.2981      1.00000
     16     -19.2566      1.00000
     17     -19.2455      1.00000
     18     -19.2375      1.00000
     19     -19.2119      1.00000
     20     -19.1874      1.00000
     21     -19.1690      1.00000
     22     -19.1447      1.00000
     23     -19.1337      1.00000
     24     -19.0499      1.00000
     25     -18.5585      1.00000
     26     -18.5088      1.00000
     27     -18.4816      1.00000
     28     -18.4637      1.00000
     29     -18.4171      1.00000
     30     -18.4066      1.00000
     31     -18.3796      1.00000
     32     -16.8063      1.00000
     33     -16.7757      1.00000
     34     -16.7578      1.00000
     35     -16.7244      1.00000
     36     -16.6878      1.00000
     37     -16.6604      1.00000
     38     -16.6266      1.00000
     39     -16.5190      1.00000
     40     -16.4903      1.00000
     41     -16.4784      1.00000
     42     -16.4615      1.00000
     43     -16.4372      1.00000
     44     -16.4004      1.00000
     45     -16.3849      1.00000
     46     -16.2851      1.00000
     47     -16.2723      1.00000
     48     -15.9659      1.00000
     49     -15.9489      1.00000
     50     -15.5422      1.00000
     51     -15.4921      1.00000
     52     -15.4885      1.00000
     53     -15.4522      1.00000
     54     -15.4170      1.00000
     55     -15.4010      1.00000
     56     -14.2822      1.00000
     57     -14.2239      1.00000
     58     -14.1804      1.00000
     59     -14.1591      1.00000
     60     -14.0951      1.00000
     61     -14.0784      1.00000
     62     -12.8609      1.00000
     63     -12.7966      1.00000
     64     -12.7519      1.00000
     65     -12.6880      1.00000
     66     -12.6780      1.00000
     67     -12.6345      1.00000
     68     -12.5421      1.00000
     69     -11.8877      1.00000
     70     -11.8104      1.00000
     71     -11.7929      1.00000
     72     -11.7395      1.00000
     73     -11.6950      1.00000
     74     -11.6688      1.00000
     75     -11.2591      1.00000
     76     -11.1563      1.00000
     77     -11.1226      1.00000
     78     -11.1023      1.00000
     79     -11.0792      1.00000
     80     -11.0423      1.00000
     81     -11.0306      1.00000
     82     -10.9954      1.00000
     83     -10.9845      1.00000
     84     -10.9444      1.00000
     85     -10.8972      1.00000
     86     -10.7830      1.00000
     87     -10.2423      1.00000
     88     -10.1035      1.00000
     89      -9.9895      1.00000
     90      -9.8926      1.00000
     91      -9.7838      1.00000
     92      -9.7566      1.00000
     93      -9.5597      1.00000
     94      -9.1186      1.00000
     95      -9.0289      1.00000
     96      -9.0076      1.00000
     97      -8.9947      1.00000
     98      -8.8942      1.00000
     99      -8.8819      1.00000
    100      -8.8604      1.00000
    101      -8.8568      1.00000
    102      -8.8450      1.00000
    103      -8.5589      1.00000
    104      -8.5549      1.00000
    105      -8.5051      1.00000
    106      -8.3720      1.00000
    107      -8.3422      1.00000
    108      -8.2990      1.00000
    109      -8.2258      1.00000
    110      -8.0130      1.00000
    111      -7.9997      1.00000
    112      -7.9182      1.00000
    113      -7.9050      1.00000
    114      -7.8751      1.00000
    115      -7.8437      1.00000
    116      -7.8253      1.00000
    117      -7.8015      1.00000
    118      -7.7593      1.00000
    119      -7.7179      1.00000
    120      -7.6845      1.00000
    121      -7.6550      1.00000
    122      -7.5886      1.00000
    123      -7.2395      1.00000
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    127      -7.0473      1.00000
    128      -7.0378      1.00000
    129      -6.9215      1.00000
    130      -6.8992      1.00000
    131      -6.7974      1.00000
    132      -6.6728      1.00000
    133      -6.6219      1.00000
    134      -6.5345      1.00000
    135      -6.5192      1.00000
    136      -6.4624      1.00000
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    145      -5.8970      1.00000
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    148      -5.8321      1.00000
    149      -5.8172      1.00000
    150      -5.8038      1.00000
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    159      -5.5914      1.00000
    160      -5.5536      1.00000
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    168      -5.3363      1.00000
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    170      -5.3228      1.00000
    171      -5.3080      1.00000
    172      -5.2883      1.00000
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    174      -5.2418      1.00000
    175      -5.2213      1.00000
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    177      -5.2008      1.00000
    178      -5.1867      1.00000
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    180      -5.1386      1.00000
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    183      -5.0853      1.00000
    184      -4.9880      1.00000
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    187      -4.8619      1.00000
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    192      -4.6885      1.00000
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    195      -4.5827      1.00000
    196      -4.5717      1.00000
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    200      -4.4569      1.00000
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    209      -3.9860      1.00000
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    227      -2.5793      1.00000
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    230      -2.4010      1.00000
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    232      -2.3482      1.00000
    233      -2.3167      1.00000
    234      -2.2402      1.00000
    235      -2.2192      1.00000
    236      -2.1931      1.00000
    237      -2.1145      1.00000
    238      -2.0742      1.00000
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    240      -2.0426      1.00000
    241      -2.0156      1.00000
    242      -1.9896      1.00000
    243      -1.9285      1.00000
    244      -1.8971      1.00000
    245      -1.8796      1.00000
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    247      -1.7692      1.00000
    248      -1.7148      1.00000
    249      -1.6056      1.00000
    250      -1.5988      1.00000
    251      -1.5726      1.00000
    252      -1.5696      1.00000
    253      -1.5559      1.00000
    254      -1.5394      1.00000
    255      -1.4275      1.00000
    256      -1.3883      1.00000
    257      -1.3867      1.00000
    258      -1.3396      1.00000
    259      -1.3334      1.00000
    260      -1.3029      1.00000
    261      -1.2914      1.00000
    262      -1.2695      1.00000
    263      -1.2422      1.00000
    264      -1.2015      1.00000
    265      -1.1617      1.00000
    266      -1.1413      1.00000
    267      -1.1347      1.00000
    268      -1.0957      1.00000
    269      -1.0797      1.00000
    270      -1.0262      1.00000
    271      -0.8496      0.00000
    272      -0.7548      0.00000
    273      -0.4450      0.00000
    274      -0.2899      0.00000
    275      -0.1906      0.00000
    276      -0.1063      0.00000
    277      -0.0910      0.00000
    278      -0.0302      0.00000
    279       0.0318      0.00000
    280       0.2738      0.00000
    281       0.2782      0.00000
    282       0.3028      0.00000
    283       0.3162      0.00000
    284       0.3871      0.00000
    285       0.3981      0.00000
    286       0.4181      0.00000
    287       0.4394      0.00000
    288       0.4729      0.00000
    289       0.4895      0.00000
    290       0.5866      0.00000
    291       0.6459      0.00000
    292       0.6752      0.00000
    293       0.7026      0.00000
    294       0.7172      0.00000
    295       0.7476      0.00000
    296       0.8069      0.00000
    297       2.0346      0.00000
    298       2.1532      0.00000
    299       2.1871      0.00000
    300       2.2141      0.00000
    301       2.2639      0.00000
    302       2.2737      0.00000
    303       2.7444      0.00000
    304       2.7865      0.00000
    305       2.8658      0.00000
    306       2.8957      0.00000
    307       2.9408      0.00000
    308       2.9476      0.00000
    309       3.0099      0.00000
    310       3.0854      0.00000
    311       3.1579      0.00000
    312       3.1790      0.00000
    313       3.1923      0.00000
    314       3.2370      0.00000
    315       3.2506      0.00000
    316       3.4905      0.00000
    317       3.5430      0.00000
    318       3.6301      0.00000
    319       3.7249      0.00000
    320       3.7570      0.00000
    321       3.7718      0.00000
    322       3.8287      0.00000
    323       3.8735      0.00000
    324       3.9184      0.00000
    325       3.9708      0.00000
    326       4.0558      0.00000
    327       4.1108      0.00000
    328       4.2167      0.00000
    329       4.3973      0.00000
    330       4.4899      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.5845      1.00000
      2     -24.5233      1.00000
      3     -24.4553      1.00000
      4     -24.4273      1.00000
      5     -24.3984      1.00000
      6     -24.3822      1.00000
      7     -24.3613      1.00000
      8     -24.2827      1.00000
      9     -24.2789      1.00000
     10     -24.2643      1.00000
     11     -24.2496      1.00000
     12     -24.2397      1.00000
     13     -19.3929      1.00000
     14     -19.3515      1.00000
     15     -19.2984      1.00000
     16     -19.2626      1.00000
     17     -19.2443      1.00000
     18     -19.2379      1.00000
     19     -19.2122      1.00000
     20     -19.1933      1.00000
     21     -19.1699      1.00000
     22     -19.1433      1.00000
     23     -19.1074      1.00000
     24     -19.0646      1.00000
     25     -18.5561      1.00000
     26     -18.5100      1.00000
     27     -18.4820      1.00000
     28     -18.4589      1.00000
     29     -18.4238      1.00000
     30     -18.4073      1.00000
     31     -18.3801      1.00000
     32     -16.8039      1.00000
     33     -16.7945      1.00000
     34     -16.7569      1.00000
     35     -16.7177      1.00000
     36     -16.6933      1.00000
     37     -16.6619      1.00000
     38     -16.5892      1.00000
     39     -16.5375      1.00000
     40     -16.4864      1.00000
     41     -16.4818      1.00000
     42     -16.4457      1.00000
     43     -16.4164      1.00000
     44     -16.3950      1.00000
     45     -16.3824      1.00000
     46     -16.3186      1.00000
     47     -16.2845      1.00000
     48     -15.9638      1.00000
     49     -15.9539      1.00000
     50     -15.5430      1.00000
     51     -15.4961      1.00000
     52     -15.4773      1.00000
     53     -15.4628      1.00000
     54     -15.4151      1.00000
     55     -15.4040      1.00000
     56     -14.2668      1.00000
     57     -14.2274      1.00000
     58     -14.1832      1.00000
     59     -14.1426      1.00000
     60     -14.1108      1.00000
     61     -14.0751      1.00000
     62     -12.8609      1.00000
     63     -12.7741      1.00000
     64     -12.7531      1.00000
     65     -12.6973      1.00000
     66     -12.6662      1.00000
     67     -12.6354      1.00000
     68     -12.5848      1.00000
     69     -11.8892      1.00000
     70     -11.8022      1.00000
     71     -11.7908      1.00000
     72     -11.7400      1.00000
     73     -11.7108      1.00000
     74     -11.6718      1.00000
     75     -11.2611      1.00000
     76     -11.1215      1.00000
     77     -11.1159      1.00000
     78     -11.0812      1.00000
     79     -11.0746      1.00000
     80     -11.0396      1.00000
     81     -11.0308      1.00000
     82     -10.9896      1.00000
     83     -10.9718      1.00000
     84     -10.9378      1.00000
     85     -10.8932      1.00000
     86     -10.8391      1.00000
     87     -10.1783      1.00000
     88     -10.1106      1.00000
     89     -10.0463      1.00000
     90      -9.9761      1.00000
     91      -9.8788      1.00000
     92      -9.7596      1.00000
     93      -9.2157      1.00000
     94      -9.1448      1.00000
     95      -9.0710      1.00000
     96      -9.0318      1.00000
     97      -9.0074      1.00000
     98      -8.9996      1.00000
     99      -8.9270      1.00000
    100      -8.8613      1.00000
    101      -8.7937      1.00000
    102      -8.7568      1.00000
    103      -8.6438      1.00000
    104      -8.6352      1.00000
    105      -8.4989      1.00000
    106      -8.3578      1.00000
    107      -8.2997      1.00000
    108      -8.2538      1.00000
    109      -8.1960      1.00000
    110      -8.1020      1.00000
    111      -7.9878      1.00000
    112      -7.9181      1.00000
    113      -7.8999      1.00000
    114      -7.8864      1.00000
    115      -7.8387      1.00000
    116      -7.8335      1.00000
    117      -7.7815      1.00000
    118      -7.7507      1.00000
    119      -7.7083      1.00000
    120      -7.6799      1.00000
    121      -7.6522      1.00000
    122      -7.6222      1.00000
    123      -7.1474      1.00000
    124      -7.1257      1.00000
    125      -7.0942      1.00000
    126      -7.0816      1.00000
    127      -7.0479      1.00000
    128      -7.0201      1.00000
    129      -6.9902      1.00000
    130      -6.8695      1.00000
    131      -6.7647      1.00000
    132      -6.7173      1.00000
    133      -6.6445      1.00000
    134      -6.5249      1.00000
    135      -6.5117      1.00000
    136      -6.4517      1.00000
    137      -6.4139      1.00000
    138      -6.3785      1.00000
    139      -6.3380      1.00000
    140      -6.3220      1.00000
    141      -6.2408      1.00000
    142      -6.2364      1.00000
    143      -6.2293      1.00000
    144      -6.1541      1.00000
    145      -5.9019      1.00000
    146      -5.8902      1.00000
    147      -5.8557      1.00000
    148      -5.8457      1.00000
    149      -5.8117      1.00000
    150      -5.7991      1.00000
    151      -5.7578      1.00000
    152      -5.7547      1.00000
    153      -5.7332      1.00000
    154      -5.7017      1.00000
    155      -5.6913      1.00000
    156      -5.6628      1.00000
    157      -5.6455      1.00000
    158      -5.6283      1.00000
    159      -5.6047      1.00000
    160      -5.5563      1.00000
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    163      -5.4969      1.00000
    164      -5.4719      1.00000
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    166      -5.4492      1.00000
    167      -5.4074      1.00000
    168      -5.3753      1.00000
    169      -5.3711      1.00000
    170      -5.3393      1.00000
    171      -5.3206      1.00000
    172      -5.3165      1.00000
    173      -5.2866      1.00000
    174      -5.2467      1.00000
    175      -5.2321      1.00000
    176      -5.2120      1.00000
    177      -5.1868      1.00000
    178      -5.1524      1.00000
    179      -5.1311      1.00000
    180      -5.1024      1.00000
    181      -5.0759      1.00000
    182      -5.0573      1.00000
    183      -4.9817      1.00000
    184      -4.9719      1.00000
    185      -4.9420      1.00000
    186      -4.9324      1.00000
    187      -4.8699      1.00000
    188      -4.8619      1.00000
    189      -4.7984      1.00000
    190      -4.7654      1.00000
    191      -4.7277      1.00000
    192      -4.6932      1.00000
    193      -4.6478      1.00000
    194      -4.6202      1.00000
    195      -4.6096      1.00000
    196      -4.5383      1.00000
    197      -4.5299      1.00000
    198      -4.5207      1.00000
    199      -4.5019      1.00000
    200      -4.4624      1.00000
    201      -4.4187      1.00000
    202      -4.4010      1.00000
    203      -4.3532      1.00000
    204      -4.2629      1.00000
    205      -4.1755      1.00000
    206      -4.1399      1.00000
    207      -4.0384      1.00000
    208      -4.0266      1.00000
    209      -4.0083      1.00000
    210      -3.9710      1.00000
    211      -3.9539      1.00000
    212      -3.9169      1.00000
    213      -3.8610      1.00000
    214      -3.7746      1.00000
    215      -3.7249      1.00000
    216      -3.5963      1.00000
    217      -3.5153      1.00000
    218      -3.4236      1.00000
    219      -3.3267      1.00000
    220      -3.2587      1.00000
    221      -3.1843      1.00000
    222      -3.1456      1.00000
    223      -3.0519      1.00000
    224      -2.9477      1.00000
    225      -2.6861      1.00000
    226      -2.6457      1.00000
    227      -2.6195      1.00000
    228      -2.5618      1.00000
    229      -2.5003      1.00000
    230      -2.4167      1.00000
    231      -2.3691      1.00000
    232      -2.3531      1.00000
    233      -2.3206      1.00000
    234      -2.2305      1.00000
    235      -2.2205      1.00000
    236      -2.1702      1.00000
    237      -2.1561      1.00000
    238      -2.0663      1.00000
    239      -2.0470      1.00000
    240      -2.0287      1.00000
    241      -2.0107      1.00000
    242      -1.9881      1.00000
    243      -1.9584      1.00000
    244      -1.9221      1.00000
    245      -1.8738      1.00000
    246      -1.7947      1.00000
    247      -1.7518      1.00000
    248      -1.7162      1.00000
    249      -1.5916      1.00000
    250      -1.5817      1.00000
    251      -1.5751      1.00000
    252      -1.5555      1.00000
    253      -1.5458      1.00000
    254      -1.5321      1.00000
    255      -1.4310      1.00000
    256      -1.3757      1.00000
    257      -1.3585      1.00000
    258      -1.3447      1.00000
    259      -1.3193      1.00000
    260      -1.3039      1.00000
    261      -1.2958      1.00000
    262      -1.2590      1.00000
    263      -1.2509      1.00000
    264      -1.1810      1.00000
    265      -1.1778      1.00000
    266      -1.1618      1.00000
    267      -1.1397      1.00000
    268      -1.1169      1.00000
    269      -1.0666      1.00000
    270      -1.0536      1.00000
    271      -0.8507      0.00000
    272      -0.7548      0.00000
    273      -0.4440      0.00000
    274      -0.2741      0.00000
    275      -0.2120      0.00000
    276      -0.1065      0.00000
    277      -0.0938      0.00000
    278      -0.0219      0.00000
    279       0.0254      0.00000
    280       0.2838      0.00000
    281       0.2921      0.00000
    282       0.3118      0.00000
    283       0.3238      0.00000
    284       0.3563      0.00000
    285       0.3952      0.00000
    286       0.4330      0.00000
    287       0.4457      0.00000
    288       0.4670      0.00000
    289       0.4831      0.00000
    290       0.5828      0.00000
    291       0.6428      0.00000
    292       0.6576      0.00000
    293       0.7142      0.00000
    294       0.7188      0.00000
    295       0.7550      0.00000
    296       0.7981      0.00000
    297       2.0597      0.00000
    298       2.1623      0.00000
    299       2.1771      0.00000
    300       2.2157      0.00000
    301       2.2431      0.00000
    302       2.2717      0.00000
    303       2.7504      0.00000
    304       2.8464      0.00000
    305       2.8681      0.00000
    306       2.9037      0.00000
    307       2.9407      0.00000
    308       3.0025      0.00000
    309       3.0358      0.00000
    310       3.1155      0.00000
    311       3.1268      0.00000
    312       3.1793      0.00000
    313       3.1897      0.00000
    314       3.2110      0.00000
    315       3.2270      0.00000
    316       3.2565      0.00000
    317       3.4964      0.00000
    318       3.5273      0.00000
    319       3.5705      0.00000
    320       3.6721      0.00000
    321       3.8321      0.00000
    322       3.8761      0.00000
    323       3.9115      0.00000
    324       3.9853      0.00000
    325       4.1808      0.00000
    326       4.2304      0.00000
    327       4.2612      0.00000
    328       4.3324      0.00000
    329       4.4013      0.00000
    330       4.4595      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5844      1.00000
      2     -24.5236      1.00000
      3     -24.4531      1.00000
      4     -24.4304      1.00000
      5     -24.3966      1.00000
      6     -24.3831      1.00000
      7     -24.3611      1.00000
      8     -24.2850      1.00000
      9     -24.2727      1.00000
     10     -24.2675      1.00000
     11     -24.2513      1.00000
     12     -24.2384      1.00000
     13     -19.3945      1.00000
     14     -19.3482      1.00000
     15     -19.2997      1.00000
     16     -19.2602      1.00000
     17     -19.2458      1.00000
     18     -19.2338      1.00000
     19     -19.2250      1.00000
     20     -19.1848      1.00000
     21     -19.1653      1.00000
     22     -19.1556      1.00000
     23     -19.0928      1.00000
     24     -19.0725      1.00000
     25     -18.5565      1.00000
     26     -18.5038      1.00000
     27     -18.4894      1.00000
     28     -18.4591      1.00000
     29     -18.4238      1.00000
     30     -18.4073      1.00000
     31     -18.3784      1.00000
     32     -16.7964      1.00000
     33     -16.7793      1.00000
     34     -16.7606      1.00000
     35     -16.7332      1.00000
     36     -16.7150      1.00000
     37     -16.6479      1.00000
     38     -16.5679      1.00000
     39     -16.5366      1.00000
     40     -16.5168      1.00000
     41     -16.4773      1.00000
     42     -16.4545      1.00000
     43     -16.4215      1.00000
     44     -16.3978      1.00000
     45     -16.3595      1.00000
     46     -16.3255      1.00000
     47     -16.2722      1.00000
     48     -15.9713      1.00000
     49     -15.9506      1.00000
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     54     -15.4271      1.00000
     55     -15.3946      1.00000
     56     -14.2695      1.00000
     57     -14.2239      1.00000
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     60     -14.1080      1.00000
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    305       2.8425      0.00000
    306       2.9424      0.00000
    307       2.9772      0.00000
    308       2.9914      0.00000
    309       3.0225      0.00000
    310       3.1018      0.00000
    311       3.1470      0.00000
    312       3.1701      0.00000
    313       3.1920      0.00000
    314       3.2212      0.00000
    315       3.2261      0.00000
    316       3.2545      0.00000
    317       3.5362      0.00000
    318       3.5924      0.00000
    319       3.6860      0.00000
    320       3.6918      0.00000
    321       3.7093      0.00000
    322       3.7394      0.00000
    323       3.8330      0.00000
    324       3.8637      0.00000
    325       4.0820      0.00000
    326       4.1829      0.00000
    327       4.2190      0.00000
    328       4.3792      0.00000
    329       4.4668      0.00000
    330       4.6184      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
 13.680  16.422  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.422  19.716  -0.000   0.004   0.006  -0.001   0.012   0.020
 -0.000  -0.000  -7.067  -0.016   0.020  -9.742  -0.025   0.031
  0.003   0.004  -0.016  -7.028  -0.005  -0.025  -9.682  -0.008
  0.005   0.006   0.020  -0.005  -7.048   0.031  -0.008  -9.712
 -0.001  -0.001  -9.742  -0.025   0.031 -12.769  -0.039   0.047
  0.010   0.012  -0.025  -9.682  -0.008  -0.039 -12.677  -0.012
  0.016   0.020   0.031  -0.008  -9.712   0.047  -0.012 -12.723
 pseudopotential strength for first ion, spin component:           2
 13.681  16.424  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.424  19.719  -0.000   0.004   0.006  -0.001   0.012   0.020
 -0.000  -0.000  -7.068  -0.018   0.021  -9.744  -0.028   0.032
  0.003   0.004  -0.018  -7.027  -0.007  -0.028  -9.679  -0.011
  0.005   0.006   0.021  -0.007  -7.052   0.032  -0.011  -9.718
 -0.001  -0.001  -9.744  -0.028   0.032 -12.772  -0.044   0.050
  0.010   0.012  -0.028  -9.679  -0.011  -0.044 -12.672  -0.018
  0.016   0.020   0.032  -0.011  -9.718   0.050  -0.018 -12.733
 total augmentation occupancy for first ion, spin component:           1
  7.216  -3.483   0.123  -0.683  -1.205  -0.089   0.222   0.452
 -3.483   1.964  -0.127   0.574   1.029   0.081  -0.149  -0.327
  0.123  -0.127   2.663   0.272  -0.185  -0.618  -0.123   0.129
 -0.683   0.574   0.272   2.277   0.208  -0.122  -0.375  -0.067
 -1.205   1.029  -0.185   0.208   2.565   0.129  -0.068  -0.528
 -0.089   0.081  -0.618  -0.122   0.129   0.163   0.038  -0.049
  0.222  -0.149  -0.123  -0.375  -0.068   0.038   0.078   0.019
  0.452  -0.327   0.129  -0.067  -0.528  -0.049   0.019   0.132
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.003   0.006   0.003  -0.003  -0.000  -0.001  -0.002
  0.003  -0.007  -0.007  -0.004  -0.000  -0.000   0.001   0.002
  0.006  -0.007  -0.001  -0.004   0.000  -0.000  -0.000   0.001
  0.003  -0.004  -0.004   0.004  -0.006  -0.000   0.001   0.000
 -0.003  -0.000   0.000  -0.006  -0.009   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000   0.000
 -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000
 -0.002   0.002   0.001   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        1.240   2.624   0.000   3.863
  2        1.240   2.627   0.000   3.866
  3        1.240   2.626   0.000   3.866
  4        1.239   2.621   0.000   3.860
  5        1.240   2.624   0.000   3.864
  6        1.240   2.625   0.000   3.865
  7        1.239   2.624   0.000   3.863
  8        1.240   2.625   0.000   3.865
  9        1.240   2.625   0.000   3.865
 10        1.240   2.626   0.000   3.866
 11        1.240   2.628   0.000   3.868
 12        1.239   2.625   0.000   3.863
 13        1.260   2.573   0.000   3.833
 14        1.260   2.577   0.000   3.838
 15        1.260   2.577   0.000   3.837
 16        1.260   2.577   0.000   3.837
 17        1.260   2.576   0.000   3.836
 18        1.259   2.580   0.000   3.838
 19        1.240   2.625   0.000   3.865
 20        1.239   2.626   0.000   3.865
 21        1.239   2.620   0.000   3.860
 22        1.240   2.625   0.000   3.866
 23        1.240   2.624   0.000   3.864
 24        1.239   2.636   0.000   3.875
 25        1.240   2.624   0.000   3.864
 26        1.239   2.621   0.000   3.861
 27        1.240   2.624   0.000   3.864
 28        1.239   2.637   0.000   3.875
 29        1.240   2.622   0.000   3.862
 30        1.240   2.628   0.000   3.868
 31        1.260   2.577   0.000   3.837
 32        1.252   2.577   0.000   3.829
 33        1.260   2.574   0.000   3.834
 34        1.259   2.580   0.000   3.839
 35        1.260   2.576   0.000   3.836
 36        1.260   2.577   0.000   3.836
 37        0.864   1.779   0.000   2.643
 38        0.864   1.782   0.000   2.646
 39        0.865   1.782   0.000   2.646
 40        0.864   1.778   0.000   2.642
 41        0.864   1.780   0.000   2.644
 42        0.864   1.780   0.000   2.644
 43        0.864   1.781   0.000   2.645
 44        0.864   1.781   0.000   2.645
 45        0.865   1.782   0.000   2.647
 46        0.865   1.781   0.000   2.646
 47        0.865   1.783   0.000   2.647
 48        0.864   1.783   0.000   2.647
 49        0.861   1.787   0.000   2.648
 50        0.861   1.790   0.000   2.651
 51        0.862   1.788   0.000   2.651
 52        0.861   1.789   0.000   2.650
 53        0.861   1.788   0.000   2.649
 54        0.860   1.788   0.000   2.649
 55        0.864   1.781   0.000   2.645
 56        0.864   1.783   0.000   2.647
 57        0.863   1.776   0.000   2.640
 58        0.864   1.781   0.000   2.645
 59        0.865   1.782   0.000   2.647
 60        0.865   1.784   0.000   2.649
 61        0.863   1.778   0.000   2.641
 62        0.864   1.779   0.000   2.642
 63        0.864   1.780   0.000   2.644
 64        0.864   1.783   0.000   2.647
 65        0.864   1.778   0.000   2.642
 66        0.865   1.782   0.000   2.647
 67        0.861   1.789   0.000   2.650
 68        0.861   1.787   0.000   2.648
 69        0.861   1.787   0.000   2.648
 70        0.861   1.784   0.000   2.645
 71        0.862   1.788   0.000   2.650
 72        0.861   1.785   0.000   2.647
 73        0.841   1.806   0.000   2.647
 74        0.386   0.541   7.338   8.264
 75        0.390   0.550   7.344   8.284
 76        0.387   0.545   7.340   8.272
 77        0.393   0.558   7.338   8.289
 78        0.385   0.541   7.336   8.262
 79        0.387   0.543   7.341   8.271
 80        0.385   0.540   7.336   8.262
 81        0.394   0.559   7.338   8.291
 82        0.384   0.536   7.333   8.253
 83        0.390   0.551   7.345   8.286
 84        0.385   0.540   7.335   8.260
 85        0.452   0.659   7.224   8.336
 86        1.600   3.509   0.000   5.109
 87        1.600   3.511   0.000   5.111
 88        1.600   3.510   0.000   5.110
 89        1.600   3.513   0.000   5.112
 90        1.600   3.507   0.000   5.107
 91        1.602   3.507   0.000   5.109
 92        1.600   3.506   0.000   5.107
 93        1.603   3.505   0.000   5.108
 94        1.600   3.509   0.000   5.109
 95        1.600   3.513   0.000   5.113
 96        1.600   3.509   0.000   5.109
 97        1.600   3.510   0.000   5.111
 98        0.635   0.049   0.000   0.683
 99        0.635   0.049   0.000   0.684
100        0.635   0.049   0.000   0.684
101        0.635   0.049   0.000   0.684
102        0.635   0.049   0.000   0.683
103        0.635   0.049   0.000   0.684
104        0.635   0.049   0.000   0.684
105        0.634   0.049   0.000   0.683
106        0.634   0.049   0.000   0.683
107        0.632   0.049   0.000   0.681
108        0.635   0.050   0.000   0.684
109        0.632   0.049   0.000   0.681
110        0.635   0.046   0.000   0.680
111        0.641   0.043   0.000   0.684
112        0.640   0.044   0.000   0.684
113        0.641   0.043   0.000   0.684
114        1.605   3.236   0.000   4.842
------------------------------------------------
tot      112.475 212.702  87.948 413.125
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002   0.000  -0.004
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.003   0.000   0.005
  4        0.002   0.003   0.000   0.006
  5        0.002   0.004   0.000   0.006
  6        0.002   0.003   0.000   0.005
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.003   0.000  -0.005
  9        0.002   0.003   0.000   0.005
 10        0.002   0.002   0.000   0.004
 11        0.002   0.003   0.000   0.005
 12        0.001   0.005   0.000   0.007
 13       -0.022  -0.055   0.000  -0.076
 14       -0.022  -0.057   0.000  -0.079
 15        0.022   0.054   0.000   0.075
 16        0.022   0.054   0.000   0.075
 17       -0.022  -0.058   0.000  -0.079
 18       -0.021  -0.057   0.000  -0.078
 19        0.002   0.003   0.000   0.005
 20        0.001   0.005   0.000   0.006
 21       -0.002  -0.000   0.000  -0.002
 22       -0.002  -0.003   0.000  -0.004
 23       -0.002  -0.002   0.000  -0.004
 24        0.003   0.010   0.000   0.012
 25        0.002   0.004   0.000   0.006
 26        0.002   0.004   0.000   0.006
 27       -0.002  -0.000   0.000  -0.002
 28        0.002   0.010   0.000   0.012
 29       -0.002  -0.003   0.000  -0.005
 30       -0.002  -0.003   0.000  -0.005
 31        0.022   0.058   0.000   0.080
 32       -0.001   0.001   0.000  -0.000
 33       -0.021  -0.054   0.000  -0.076
 34       -0.021  -0.053   0.000  -0.073
 35        0.022   0.058   0.000   0.079
 36        0.022   0.058   0.000   0.079
 37       -0.001  -0.001   0.000  -0.002
 38       -0.001  -0.002   0.000  -0.002
 39        0.001   0.001   0.000   0.002
 40        0.001   0.001   0.000   0.002
 41        0.001   0.002   0.000   0.002
 42        0.001   0.002   0.000   0.002
 43       -0.001  -0.001   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48       -0.000   0.001   0.000   0.000
 49       -0.000   0.001   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51        0.001  -0.000   0.000   0.000
 52        0.000  -0.002   0.000  -0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.000   0.000   0.000
 55        0.001   0.002   0.000   0.002
 56       -0.000   0.001   0.000   0.000
 57       -0.001  -0.001   0.000  -0.002
 58       -0.001  -0.001   0.000  -0.002
 59       -0.001  -0.002   0.000  -0.002
 60       -0.001  -0.003   0.000  -0.003
 61        0.001   0.002   0.000   0.003
 62        0.001   0.002   0.000   0.002
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.002   0.000  -0.003
 65       -0.001  -0.001   0.000  -0.001
 66       -0.001  -0.002   0.000  -0.003
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000   0.001   0.000   0.001
 69       -0.000   0.005   0.000   0.005
 70       -0.000   0.006   0.000   0.006
 71        0.000   0.002   0.000   0.003
 72        0.000   0.003   0.000   0.003
 73        0.000   0.004   0.000   0.004
 74        0.011   0.027   0.921   0.959
 75        0.011   0.027   0.914   0.952
 76       -0.011  -0.027  -0.920  -0.957
 77       -0.011  -0.026  -0.823  -0.859
 78       -0.011  -0.026  -0.923  -0.960
 79       -0.011  -0.026  -0.918  -0.955
 80       -0.011  -0.026  -0.922  -0.959
 81       -0.011  -0.025  -0.824  -0.860
 82        0.011   0.027   0.934   0.971
 83        0.011   0.026   0.917   0.954
 84        0.011   0.027   0.930   0.968
 85        0.017   0.001   1.620   1.639
 86       -0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000  -0.001   0.000  -0.001
 90       -0.000   0.000   0.000   0.000
 91        0.005   0.107   0.000   0.112
 92        0.000   0.000   0.000   0.000
 93        0.005   0.109   0.000   0.113
 94       -0.000  -0.000   0.000  -0.001
 95        0.000  -0.002   0.000  -0.002
 96       -0.000  -0.001   0.000  -0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000  -0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.001
101        0.000  -0.000   0.000   0.000
102       -0.000   0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000   0.000   0.000  -0.000
106       -0.000   0.000   0.000  -0.000
107       -0.000   0.000   0.000   0.000
108        0.000   0.000   0.000   0.001
109        0.000   0.000   0.000   0.000
110        0.001   0.001   0.000   0.001
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.008   0.673   0.000   0.681
------------------------------------------------
tot        0.014   0.874   0.907   1.795
 
    FORLOC:  cpu time    0.0667: real time    0.0667
    FORNL :  cpu time   16.3463: real time   16.3514
    STRESS:  cpu time   19.7934: real time   19.7991
    FORCOR:  cpu time    0.3436: real time    0.3443
    OFIELD:  cpu time    0.0010: real time    0.0011

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

         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)  -10.80820

 E6    (eV) :    -7.2771
 E8    (eV) :    -3.5311
 % E8        : 32.67
    FORVDW:  cpu time    0.7059: real time    0.7716

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   518.33497   518.33497   518.33497
  Ewald   38038.44887 -7724.55965 -7823.58089    54.31684  -595.02624  -148.70474
  Hartree 44155.72957  3119.92715  3153.83499    17.93137  -693.92128   -85.32257
  E(xc)   -2267.62434 -2277.53520 -2277.88997     0.12066     0.35723    -0.21357
  Local  -90696.03309 -4083.23441 -4032.38898   -65.69970  1303.18237   224.55254
  n-local   267.38678   264.18956   260.86962    -0.06618     3.33650     0.37161
  augment  1644.17948  1675.78164  1683.23648    -1.29656    -7.61316     1.20766
  Kinetic  8349.98107  8509.18764  8519.46798    -6.04306   -10.05957     8.86897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.68615    -4.89701    -4.76372    -0.04345    -0.11545     0.07221
  -------------------------------------------------------------------------------------
  Total       1.71715    -2.80530    -2.87953    -0.78008     0.14039     0.83212
  in kB       1.04217    -1.70259    -1.74764    -0.47344     0.08521     0.50503
  external pressure =       -0.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2639.85
      direct lattice vectors                 reciprocal lattice vectors
    15.496700000  0.000000000  0.000000000     0.064529868  0.011892350  0.020579116
    -2.584719327 14.025116887  0.000000000     0.000000000  0.071300654  0.041083965
    -2.583677185 -6.998631287 12.146027744     0.000000000  0.000000000  0.082331444

  length of vectors
    15.496700000 14.261300000 14.254200000     0.068767956  0.082290190  0.082331444


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.978E+02 0.254E+03 -.616E+02   0.119E+03 -.256E+03 0.744E+02   -.213E+02 0.188E+01 -.128E+02
   0.866E+02 -.263E+03 0.645E+02   -.107E+03 0.265E+03 -.778E+02   0.207E+02 -.225E+01 0.133E+02
   -.100E+03 -.647E+02 0.244E+03   0.121E+03 0.545E+02 -.252E+03   -.208E+02 0.103E+02 0.858E+01
   0.748E+02 0.431E+02 -.281E+03   -.955E+02 -.327E+02 0.289E+03   0.207E+02 -.104E+02 -.878E+01
   -.979E+02 -.180E+03 -.184E+03   0.119E+03 0.192E+03 0.179E+03   -.212E+02 -.121E+02 0.481E+01
   0.902E+02 0.179E+03 0.189E+03   -.111E+03 -.192E+03 -.185E+03   0.206E+02 0.129E+02 -.468E+01
   0.888E+02 0.187E+03 -.187E+03   -.109E+03 -.200E+03 0.183E+03   0.206E+02 0.128E+02 0.472E+01
   -.105E+03 -.198E+03 0.189E+03   0.126E+03 0.210E+03 -.185E+03   -.212E+02 -.118E+02 -.454E+01
   0.869E+02 -.247E+03 -.804E+02   -.108E+03 0.249E+03 0.936E+02   0.208E+02 -.216E+01 -.132E+02
   -.114E+03 0.239E+03 0.517E+02   0.135E+03 -.241E+03 -.651E+02   -.207E+02 0.230E+01 0.134E+02
   0.895E+02 0.724E+02 0.251E+03   -.110E+03 -.621E+02 -.259E+03   0.208E+02 -.103E+02 0.843E+01
   -.900E+02 -.961E+02 -.236E+03   0.112E+03 0.868E+02 0.243E+03   -.216E+02 0.937E+01 -.729E+01
   -.133E+01 0.305E+02 0.818E+01   0.143E+01 -.522E+01 0.644E+01   -.968E-01 -.253E+02 -.147E+02
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 -----------------------------------------------------------------------------------------------
   -.216E+01 -.238E+02 -.149E+02   -.455E-12 0.000E+00 -.284E-12   0.215E+01 0.238E+02 0.149E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.98358      1.88567      1.66271        -0.001743      0.000525     -0.004504
      1.58452      5.12883     10.44972         0.001412      0.001397      0.003165
      3.55989      4.58421      0.79159        -0.000513      0.003532      0.002382
     -0.98154      2.44443     11.37383        -0.008239     -0.005985     -0.013798
     -1.60020      4.00102      3.58235        -0.002553     -0.004934      0.001705
      4.16018      3.02480      8.56507        -0.005536      0.004779     -0.003123
      4.17475      2.98442      3.57027        -0.003800      0.005183      0.000637
     -1.58936      3.99664      8.57551         0.000896      0.006103     -0.000096
      1.60003      5.09403      1.68857        -0.002682      0.001709     -0.001949
      0.97064      1.92061     10.46579         0.003766      0.001625      0.003058
      6.75845      2.42137      0.79998        -0.002707      0.000574      0.001391
     -4.18562      4.60347     11.28709         0.003351     -0.001096     -0.008448
     -0.00566      2.77088      1.60148        -0.001310     -0.001501     -0.005062
      2.56182      4.23346     10.53371         0.001064     -0.000660     -0.000154
      2.57852      4.20085      1.60108        -0.002809      0.002860     -0.000083
     -0.00460      2.81737     10.55399        -0.003133     -0.001810     -0.006389
      5.15664      3.50017      2.83741        -0.003676      0.003784      0.000146
     -2.57805      3.50140      9.31253        -0.001727      0.007658      0.004139
      8.72056      1.91106      1.69068        -0.000698      0.005307     -0.003348
      9.30778      5.07874     10.47876        -0.001597     -0.005941      0.001343
     11.31210      4.62098      0.80619        -0.000276      0.006721     -0.001489
      6.71787      2.43986     11.32094        -0.002145     -0.001882     -0.002182
      6.12687      4.03358      3.57084        -0.002860      0.000585     -0.000047
     11.93424      3.02210      8.57331        -0.004039      0.005363     -0.003644
     11.91414      3.01096      3.58538        -0.003118     -0.001313      0.009593
      6.10368      4.08870      8.56723         0.007344     -0.013629     -0.000138
      9.33508      5.11908      1.67741         0.000262      0.003588     -0.001754
      8.68256      1.95159     10.46163         0.008399     -0.002059      0.005960
     14.49737      2.38953      0.80577        -0.001697     -0.003846     -0.002567
      3.53884      4.61019     11.35013         0.002768      0.001626     -0.000735
      7.73830      2.80188      1.61152        -0.001291      0.003729     -0.002141
     10.30759      4.20143     10.51157         0.001496      0.002583     -0.001799
     10.32343      4.23408      1.60662        -0.001471      0.002552      0.004225
      7.69629      2.82827     10.51050         0.005159      0.003931      0.001768
     12.90331      3.50770      2.85073         0.000501     -0.005727      0.001804
      5.13062      3.55677      9.29912         0.001120     -0.005180     -0.000102
      0.63263      0.82800      0.84820        -0.002037     -0.003593      0.000260
      1.92946      6.18543     11.26649         0.004528      0.000429      0.000161
      3.21532      5.82333      0.29308        -0.001140      0.002903      0.000403
     -0.63664      1.20477     11.87745        -0.003258     -0.000791     -0.002822
     -1.94618      3.82634      4.90619        -0.006671      0.000476      0.003304
      4.50499      3.20530      7.24148        -0.002452      0.001300     -0.000204
     -1.93830      3.82537      7.25097        -0.004780      0.005958     -0.001446
      4.50979      3.18158      4.89460        -0.000315      0.002135     -0.001969
      1.94990      6.15957      0.88419        -0.000539      0.001531      0.000640
      0.62649      0.86402     11.28196         0.002899      0.002236     -0.000113
      7.10482      1.18800      0.29266        -0.001291      0.000638      0.000281
     -4.53784      5.82609     11.81256         0.004212     -0.002727     -0.000305
     -1.28059     13.66738      0.55541        -0.001986     -0.003421      0.000419
      3.85692     -6.63977     11.53534        -0.002522     -0.000568      0.001480
      1.29397      7.36383      0.63508        -0.003135      0.002505     -0.004283
      1.28815     -0.33693     11.53879         0.004600      0.001143      0.004184
     -1.27267      4.17749      6.07657        -0.000178      0.003640      0.000954
      3.85102      2.82024      6.07001        -0.006882      0.002353     -0.000481
      8.37413      0.85191      0.87712        -0.000491      0.001115      0.000866
      9.66702      6.14273     11.27320        -0.003116     -0.006050      0.000365
     10.96285      5.85762      0.29835         0.005220      0.003731     -0.012451
      7.07699      1.21209     11.84055         0.001563     -0.004848     -0.000435
      5.76935      3.87284      4.89416        -0.001694      0.001439      0.000314
     12.27573      3.17949      7.25144         0.002066      0.008872      0.008510
      5.76224      3.90215      7.24113         0.004468     -0.002863     -0.002257
     12.26544      3.17946      4.90925        -0.007318     -0.001852      0.009091
      9.68181      6.18061      0.86873         0.001145      0.001900     -0.006275
      8.35497      0.88923     11.27069         0.000201      0.005660     -0.002729
     14.84139      1.15409      0.29273        -0.000723     -0.002256     -0.001921
      3.19621      5.84633     11.85459         0.004191      0.002452      0.003304
      9.03003     -0.34925      0.61012         0.002336      0.002740     -0.000656
      8.99795      7.33683     11.55878        -0.002866     -0.004102     -0.001747
      9.00481      7.36952      0.59354         0.000974      0.000841     -0.004435
      9.03878     -0.29585     11.54909         0.002465     -0.013050      0.001066
      6.41520      4.27001      6.06347         0.001498     -0.004733     -0.000650
     11.59710      2.82938      6.08377        -0.007865      0.001515     -0.006723
     -2.21526     -0.51801      8.76002         0.013280      0.002357      0.006240
      2.58130      2.49219      2.58145        -0.002927      0.002556     -0.002086
     -0.00480      4.50868      9.54115        -0.000236      0.003876      0.002722
      5.15948      3.50106      0.86607        -0.002153      0.002501      0.001608
     -2.58409      3.54140     11.28533        -0.009240     -0.012655     -0.001138
     -0.00054      4.47548      2.59201        -0.003111     -0.003189     -0.001718
      2.56600      2.52553      9.54765        -0.001560      0.003754      0.000420
     10.31654      2.52967      2.60037        -0.002933      0.001986     -0.000325
      7.70495      4.56191      9.56044         0.008063     -0.008293     -0.010345
     12.90550      3.50665      0.87937        -0.003022     -0.002739      0.001254
      5.12991      3.52324     11.27381        -0.000570     -0.000892     -0.001811
      7.73350      4.51223      2.58899        -0.002697      0.001422     -0.000949
     10.29498      2.42537      9.46520         0.005696     -0.001929      0.002702
      1.28746      3.47238      4.14257        -0.003972     -0.001119     -0.003418
      1.27980      3.50507      7.98866        -0.001651      0.001678      0.003305
      3.87818      1.64685      0.94729        -0.003276      0.006278     -0.000272
     -1.30332      5.39467     11.14525         0.000869     -0.008630      0.004759
     -1.28400      5.33543      0.95331        -0.004069     -0.004481      0.000798
     -3.86247      1.76364     11.53604        -0.008630     -0.002845      0.014811
      9.02174      3.52867      4.15053        -0.002012      0.001389     -0.003998
      8.98685      3.93605      7.88255         0.004794     -0.003578     -0.007611
     11.60455      1.67024      0.96405        -0.005526      0.005716     -0.000340
      6.42569      5.35947     11.24121        -0.004369     -0.004607     -0.013682
      6.44352      5.35144      0.94348        -0.001615      0.001142      0.003836
      3.85374      1.67244     11.18075        -0.003667      0.000348     -0.002695
     -0.30586     13.42649      0.96978        -0.002232     -0.003515      0.007157
      2.89955     -6.37881     11.09314         0.000213     -0.006629     -0.000359
      0.33962      7.61604      1.08615        -0.002680      0.001824     -0.000549
      2.24348     -0.58912     11.08696        -0.000943     -0.001138      0.004374
     -0.30391      4.66963      6.07152        -0.008539     -0.003889      0.004185
      2.89956      2.29557      6.07424         0.001024      0.003773      0.000610
      7.40227     13.41490      1.05298         0.002802      0.007736      0.003150
      8.02430      7.57954     11.14272         0.002107     -0.002455     -0.006206
      8.03712      7.60735      1.02716         0.012808      0.005062     -0.003502
     10.00353     -0.52769     11.10660         0.001837     -0.006633     -0.004599
      7.36316      4.79826      6.05942         0.003905     -0.003443     -0.006205
     10.62927      2.33605      6.09882        -0.003062      0.000697      0.005722
     12.28117     -0.08154      8.65577         0.010871     -0.002305      0.001068
     -2.07934     -1.30701      8.01084         0.018708      0.000688      0.007182
     -2.10759     -0.94060      9.76603         0.011201      0.007120      0.010301
     -1.45897      0.26207      8.60849         0.013670      0.004470      0.007312
     10.24447      1.03408      8.59866         0.013822     -0.008217      0.016831
 -----------------------------------------------------------------------------------
    total drift:                               -0.003081     -0.006775     -0.003923


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -812.21479699 eV

  energy  without entropy=     -812.21479699  energy(sigma->0) =     -812.21479699
 


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


    POTLOK:  cpu time    0.3400: real time    0.3401


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


 stress matrix after NEB project (eV)
      1.71715     -0.78008      0.83212
     -0.78008     -2.80530      0.14039
      0.83212      0.14039     -2.87953
  FORCES: max atom, RMS     0.023278    0.008120
  FORCE total and by dimension    0.086703    0.018708
  Stress total and by dimension    4.663827    2.879527
 writing wavefunctions
     LOOP+:  cpu time  108.3309: real time  108.4840
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        1.240   2.624   0.000   3.863
  2        1.240   2.627   0.000   3.866
  3        1.240   2.626   0.000   3.866
  4        1.239   2.621   0.000   3.860
  5        1.240   2.624   0.000   3.864
  6        1.240   2.625   0.000   3.865
  7        1.239   2.624   0.000   3.863
  8        1.240   2.625   0.000   3.865
  9        1.240   2.625   0.000   3.865
 10        1.240   2.626   0.000   3.866
 11        1.240   2.628   0.000   3.868
 12        1.239   2.625   0.000   3.863
 13        1.260   2.573   0.000   3.833
 14        1.260   2.577   0.000   3.838
 15        1.260   2.577   0.000   3.837
 16        1.260   2.577   0.000   3.837
 17        1.260   2.576   0.000   3.836
 18        1.259   2.580   0.000   3.838
 19        1.240   2.625   0.000   3.865
 20        1.239   2.626   0.000   3.865
 21        1.239   2.620   0.000   3.860
 22        1.240   2.625   0.000   3.866
 23        1.240   2.624   0.000   3.864
 24        1.239   2.636   0.000   3.875
 25        1.240   2.624   0.000   3.864
 26        1.239   2.621   0.000   3.861
 27        1.240   2.624   0.000   3.864
 28        1.239   2.637   0.000   3.875
 29        1.240   2.622   0.000   3.862
 30        1.240   2.628   0.000   3.868
 31        1.260   2.577   0.000   3.837
 32        1.252   2.577   0.000   3.829
 33        1.260   2.574   0.000   3.834
 34        1.259   2.580   0.000   3.839
 35        1.260   2.576   0.000   3.836
 36        1.260   2.577   0.000   3.836
 37        0.864   1.779   0.000   2.643
 38        0.864   1.782   0.000   2.646
 39        0.865   1.782   0.000   2.646
 40        0.864   1.778   0.000   2.642
 41        0.864   1.780   0.000   2.644
 42        0.864   1.780   0.000   2.644
 43        0.864   1.781   0.000   2.645
 44        0.864   1.781   0.000   2.645
 45        0.865   1.782   0.000   2.647
 46        0.865   1.781   0.000   2.646
 47        0.865   1.783   0.000   2.647
 48        0.864   1.783   0.000   2.647
 49        0.861   1.787   0.000   2.648
 50        0.861   1.790   0.000   2.651
 51        0.862   1.788   0.000   2.651
 52        0.861   1.789   0.000   2.650
 53        0.861   1.788   0.000   2.649
 54        0.860   1.788   0.000   2.649
 55        0.864   1.781   0.000   2.645
 56        0.864   1.783   0.000   2.647
 57        0.863   1.776   0.000   2.640
 58        0.864   1.781   0.000   2.645
 59        0.865   1.782   0.000   2.647
 60        0.865   1.784   0.000   2.649
 61        0.863   1.778   0.000   2.641
 62        0.864   1.779   0.000   2.642
 63        0.864   1.780   0.000   2.644
 64        0.864   1.783   0.000   2.647
 65        0.864   1.778   0.000   2.642
 66        0.865   1.782   0.000   2.647
 67        0.861   1.789   0.000   2.650
 68        0.861   1.787   0.000   2.648
 69        0.861   1.787   0.000   2.648
 70        0.861   1.784   0.000   2.645
 71        0.862   1.788   0.000   2.650
 72        0.861   1.785   0.000   2.647
 73        0.841   1.806   0.000   2.647
 74        0.386   0.541   7.338   8.264
 75        0.390   0.550   7.344   8.284
 76        0.387   0.545   7.340   8.272
 77        0.393   0.558   7.338   8.289
 78        0.385   0.541   7.336   8.262
 79        0.387   0.543   7.341   8.271
 80        0.385   0.540   7.336   8.262
 81        0.394   0.559   7.338   8.291
 82        0.384   0.536   7.333   8.253
 83        0.390   0.551   7.345   8.286
 84        0.385   0.540   7.335   8.260
 85        0.452   0.659   7.224   8.336
 86        1.600   3.509   0.000   5.109
 87        1.600   3.511   0.000   5.111
 88        1.600   3.510   0.000   5.110
 89        1.600   3.513   0.000   5.112
 90        1.600   3.507   0.000   5.107
 91        1.602   3.507   0.000   5.109
 92        1.600   3.506   0.000   5.107
 93        1.603   3.505   0.000   5.108
 94        1.600   3.509   0.000   5.109
 95        1.600   3.513   0.000   5.113
 96        1.600   3.509   0.000   5.109
 97        1.600   3.510   0.000   5.111
 98        0.635   0.049   0.000   0.683
 99        0.635   0.049   0.000   0.684
100        0.635   0.049   0.000   0.684
101        0.635   0.049   0.000   0.684
102        0.635   0.049   0.000   0.683
103        0.635   0.049   0.000   0.684
104        0.635   0.049   0.000   0.684
105        0.634   0.049   0.000   0.683
106        0.634   0.049   0.000   0.683
107        0.632   0.049   0.000   0.681
108        0.635   0.050   0.000   0.684
109        0.632   0.049   0.000   0.681
110        0.635   0.046   0.000   0.680
111        0.641   0.043   0.000   0.684
112        0.640   0.044   0.000   0.684
113        0.641   0.043   0.000   0.684
114        1.605   3.236   0.000   4.842
------------------------------------------------
tot      112.475 212.702  87.948 413.125
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002   0.000  -0.004
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.003   0.000   0.005
  4        0.002   0.003   0.000   0.006
  5        0.002   0.004   0.000   0.006
  6        0.002   0.003   0.000   0.005
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.003   0.000  -0.005
  9        0.002   0.003   0.000   0.005
 10        0.002   0.002   0.000   0.004
 11        0.002   0.003   0.000   0.005
 12        0.001   0.005   0.000   0.007
 13       -0.022  -0.055   0.000  -0.076
 14       -0.022  -0.057   0.000  -0.079
 15        0.022   0.054   0.000   0.075
 16        0.022   0.054   0.000   0.075
 17       -0.022  -0.058   0.000  -0.079
 18       -0.021  -0.057   0.000  -0.078
 19        0.002   0.003   0.000   0.005
 20        0.001   0.005   0.000   0.006
 21       -0.002  -0.000   0.000  -0.002
 22       -0.002  -0.003   0.000  -0.004
 23       -0.002  -0.002   0.000  -0.004
 24        0.003   0.010   0.000   0.012
 25        0.002   0.004   0.000   0.006
 26        0.002   0.004   0.000   0.006
 27       -0.002  -0.000   0.000  -0.002
 28        0.002   0.010   0.000   0.012
 29       -0.002  -0.003   0.000  -0.005
 30       -0.002  -0.003   0.000  -0.005
 31        0.022   0.058   0.000   0.080
 32       -0.001   0.001   0.000  -0.000
 33       -0.021  -0.054   0.000  -0.076
 34       -0.021  -0.053   0.000  -0.073
 35        0.022   0.058   0.000   0.079
 36        0.022   0.058   0.000   0.079
 37       -0.001  -0.001   0.000  -0.002
 38       -0.001  -0.002   0.000  -0.002
 39        0.001   0.001   0.000   0.002
 40        0.001   0.001   0.000   0.002
 41        0.001   0.002   0.000   0.002
 42        0.001   0.002   0.000   0.002
 43       -0.001  -0.001   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48       -0.000   0.001   0.000   0.000
 49       -0.000   0.001   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51        0.001  -0.000   0.000   0.000
 52        0.000  -0.002   0.000  -0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.000   0.000   0.000
 55        0.001   0.002   0.000   0.002
 56       -0.000   0.001   0.000   0.000
 57       -0.001  -0.001   0.000  -0.002
 58       -0.001  -0.001   0.000  -0.002
 59       -0.001  -0.002   0.000  -0.002
 60       -0.001  -0.003   0.000  -0.003
 61        0.001   0.002   0.000   0.003
 62        0.001   0.002   0.000   0.002
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.002   0.000  -0.003
 65       -0.001  -0.001   0.000  -0.001
 66       -0.001  -0.002   0.000  -0.003
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000   0.001   0.000   0.001
 69       -0.000   0.005   0.000   0.005
 70       -0.000   0.006   0.000   0.006
 71        0.000   0.002   0.000   0.003
 72        0.000   0.003   0.000   0.003
 73        0.000   0.004   0.000   0.004
 74        0.011   0.027   0.921   0.959
 75        0.011   0.027   0.914   0.952
 76       -0.011  -0.027  -0.920  -0.957
 77       -0.011  -0.026  -0.823  -0.859
 78       -0.011  -0.026  -0.923  -0.960
 79       -0.011  -0.026  -0.918  -0.955
 80       -0.011  -0.026  -0.922  -0.959
 81       -0.011  -0.025  -0.824  -0.860
 82        0.011   0.027   0.934   0.971
 83        0.011   0.026   0.917   0.954
 84        0.011   0.027   0.930   0.968
 85        0.017   0.001   1.620   1.639
 86       -0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89        0.000  -0.001   0.000  -0.001
 90       -0.000   0.000   0.000   0.000
 91        0.005   0.107   0.000   0.112
 92        0.000   0.000   0.000   0.000
 93        0.005   0.109   0.000   0.113
 94       -0.000  -0.000   0.000  -0.001
 95        0.000  -0.002   0.000  -0.002
 96       -0.000  -0.001   0.000  -0.001
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000   0.000   0.000  -0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.001
101        0.000  -0.000   0.000   0.000
102       -0.000   0.000   0.000  -0.000
103        0.000   0.000   0.000   0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000   0.000   0.000  -0.000
106       -0.000   0.000   0.000  -0.000
107       -0.000   0.000   0.000   0.000
108        0.000   0.000   0.000   0.001
109        0.000   0.000   0.000   0.000
110        0.001   0.001   0.000   0.001
111        0.000   0.000   0.000   0.000
112        0.000   0.000   0.000   0.000
113        0.000   0.000   0.000   0.000
114        0.008   0.673   0.000   0.681
------------------------------------------------
tot        0.014   0.874   0.907   1.795
 

 total amount of memory used by VASP on root node   195621. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37646. kBytes
   fftplans  :       8691. kBytes
   grid      :      27039. kBytes
   one-center:        373. kBytes
   wavefun   :      91872. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      181.937
                            User time (sec):      180.144
                          System time (sec):        1.793
                         Elapsed time (sec):      183.694
  
                   Maximum memory used (kb):      445868.
                   Average memory used (kb):           0.
  
                          Minor page faults:        85540
                          Major page faults:            8
                 Voluntary context switches:        12782
