 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.29  08:43:02
 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  0.202  0.137-  13 1.33  37 1.38  73 1.94
   2  0.379  0.795  0.861-  14 1.33  38 1.38  74 1.93
   3  0.301  0.360  0.066-  15 1.33  39 1.38  75 1.94
   4  0.199  0.640  0.935-  16 1.33  40 1.38  76 1.94
   5  0.018  0.431  0.295-  35 1.33  41 1.38  77 1.94
   6  0.481  0.567  0.705-  36 1.33  42 1.38  78 1.94
   7  0.379  0.360  0.294-  17 1.33  44 1.38  73 1.94
   8  0.121  0.639  0.705-  18 1.33  43 1.38  74 1.93
   9  0.198  0.432  0.139-  15 1.33  45 1.38  77 1.94
  10  0.301  0.567  0.862-  16 1.33  46 1.38  78 1.94
  11  0.481  0.205  0.066-  31 1.33  47 1.38  75 1.93
  12  0.017  0.792  0.931-  32 1.33  48 1.38  76 1.92
  13  0.065  0.263  0.132-  29 1.33   1 1.33  77 1.97
  14  0.433  0.734  0.867-  30 1.33   2 1.33  78 1.97
  15  0.249  0.366  0.132-   3 1.33   9 1.33  73 1.97
  16  0.250  0.634  0.868-  10 1.33   4 1.33  74 1.97
  17  0.433  0.366  0.234-  23 1.33   7 1.33  75 1.97
  18  0.067  0.635  0.766-  24 1.32   8 1.33  76 1.97
  19  0.620  0.205  0.139-  31 1.33  55 1.38  79 1.94
  20  0.878  0.792  0.860-  32 1.33  56 1.38  80 1.92
  21  0.801  0.361  0.066-  33 1.33  57 1.38  81 1.94
  22  0.698  0.640  0.934-  34 1.33  58 1.38  82 1.93
  23  0.518  0.433  0.294-  17 1.33  59 1.38  83 1.94
  24  0.982  0.570  0.706-  18 1.32  60 1.38  84 1.94
  25  0.878  0.361  0.295-  35 1.33  62 1.38  79 1.94
  26  0.620  0.640  0.705-  36 1.33  61 1.38  80 1.94
  27  0.698  0.433  0.138-  33 1.33  63 1.38  83 1.94
  28  0.802  0.570  0.864-  34 1.32  64 1.38  84 1.94
  29  0.981  0.203  0.066-  13 1.33  65 1.38  81 1.94
  30  0.518  0.795  0.934-  14 1.33  66 1.38  82 1.93
  31  0.566  0.266  0.132-  19 1.33  11 1.33  83 1.97
  32  0.932  0.731  0.865-  20 1.33  12 1.33  84 1.94
  33  0.750  0.367  0.132-  27 1.33  21 1.33  79 1.97
  34  0.750  0.635  0.869-  28 1.32  22 1.33  80 1.97
  35  0.933  0.365  0.235-   5 1.33  25 1.33  81 1.97
  36  0.566  0.633  0.766-   6 1.33  26 1.33  82 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  0.428  0.025-   3 1.38  52 1.39  45 1.44
  40  0.217  0.572  0.976-   4 1.38  51 1.40  46 1.44
  41  0.020  0.474  0.404-   5 1.38  53 1.39  62 1.44
  42  0.478  0.525  0.596-   6 1.38  54 1.39  61 1.44
  43  0.069  0.572  0.597-   8 1.38  53 1.39  60 1.44
  44  0.430  0.428  0.403-   7 1.38  54 1.39  59 1.44
  45  0.216  0.475  0.072-   9 1.38  51 1.40  39 1.44
  46  0.283  0.525  0.929-  10 1.38  52 1.39  40 1.44
  47  0.479  0.096  0.024-  11 1.38  50 1.39  55 1.44
  48  0.020  0.900  0.973-  12 1.38  49 1.40  56 1.44
  49  0.091  0.997  0.047-  97 1.09  37 1.39  48 1.40
  50  0.407  1.000  0.950-  98 1.09  38 1.39  47 1.39
  51  0.182  0.549  0.050-  99 1.09  45 1.40  40 1.40
  52  0.317  0.451  0.951- 100 1.09  46 1.39  39 1.39
  53  0.092  0.548  0.500- 101 1.09  41 1.39  43 1.39
  54  0.407  0.450  0.500- 102 1.09  42 1.39  44 1.39
  55  0.569  0.096  0.072-  19 1.38  67 1.39  47 1.44
  56  0.929  0.900  0.927-  20 1.38  68 1.40  48 1.44
  57  0.783  0.428  0.024-  21 1.38  70 1.40  63 1.44
  58  0.716  0.573  0.976-  22 1.38  69 1.39  64 1.44
  59  0.520  0.475  0.403-  23 1.38  71 1.40  44 1.44
  60  0.979  0.526  0.597-  24 1.38  72 1.40  43 1.44
  61  0.568  0.572  0.596-  26 1.38  71 1.39  42 1.44
  62  0.930  0.428  0.404-  25 1.38  72 1.40  41 1.44
  63  0.717  0.475  0.071-  27 1.38  69 1.39  57 1.44
  64  0.783  0.526  0.929-  28 1.38  70 1.40  58 1.44
  65  0.978  0.094  0.024-  29 1.38  68 1.39  37 1.44
  66  0.520  0.904  0.975-  30 1.38  67 1.39  38 1.44
  67  0.592  0.000  0.049- 103 1.09  55 1.39  66 1.39
  68  0.906  0.997  0.950- 104 1.09  65 1.39  56 1.40
  69  0.682  0.549  0.049- 105 1.09  63 1.39  58 1.39
  70  0.818  0.452  0.950- 106 1.09  57 1.40  64 1.40
  71  0.591  0.550  0.500- 107 1.09  61 1.39  59 1.40
  72  0.907  0.452  0.501- 108 1.09  60 1.40  62 1.40
  73  0.249  0.284  0.213-   7 1.94   1 1.94  15 1.97  87 2.25  85 2.25
  74  0.250  0.714  0.786-   2 1.93   8 1.93  16 1.97  86 2.25  88 2.25
  75  0.393  0.286  0.072-  11 1.93   3 1.94  17 1.97  95 2.25  87 2.25
  76  0.107  0.714  0.928-  12 1.92   4 1.94  18 1.97  90 2.22  88 2.25
  77  0.106  0.425  0.213-   5 1.94   9 1.94  13 1.97  89 2.25  85 2.25
  78  0.393  0.572  0.786-   6 1.94  10 1.94  14 1.97  96 2.25  86 2.25
  79  0.749  0.286  0.214-  19 1.94  25 1.94  33 1.97  91 2.25  93 2.26
  80  0.749  0.715  0.786-  20 1.92  26 1.94  34 1.97  92 2.22  94 2.25
  81  0.892  0.285  0.072-  21 1.94  29 1.94  35 1.97  89 2.25  93 2.25
  82  0.606  0.714  0.928-  30 1.93  22 1.93  36 1.97  96 2.25  94 2.25
  83  0.606  0.427  0.213-  27 1.94  23 1.94  31 1.97  91 2.25  95 2.25
  84  0.893  0.571  0.786- 110 1.86  32 1.94  24 1.94  28 1.94  90 2.27  92 2.29
  85  0.209  0.418  0.341-  73 2.25  77 2.25
  86  0.289  0.579  0.658-  78 2.25  74 2.25
  87  0.289  0.157  0.078-  73 2.25  75 2.25
  88  0.211  0.842  0.921-  76 2.25  74 2.25
  89  0.999  0.419  0.079-  77 2.25  81 2.25
  90  0.001  0.584  0.925-  76 2.22  84 2.27
  91  0.710  0.421  0.342-  83 2.25  79 2.25
  92  0.790  0.585  0.659-  80 2.22  84 2.29
  93  0.788  0.157  0.079-  81 2.25  79 2.26
  94  0.709  0.843  0.921-  80 2.25  82 2.25
  95  0.499  0.421  0.078-  83 2.25  75 2.25
  96  0.500  0.579  0.921-  78 2.25  82 2.25
  97  0.159  0.997  0.082-  49 1.09
  98  0.339  1.000  0.914-  50 1.09
  99  0.132  0.585  0.086-  51 1.09
 100  0.368  0.415  0.915-  52 1.09
 101  0.160  0.582  0.499-  53 1.09
 102  0.339  0.414  0.500-  54 1.09
 103  0.660  0.000  0.086-  67 1.09
 104  0.838  0.997  0.915-  68 1.09
 105  0.631  0.584  0.085-  69 1.09
 106  0.866  0.415  0.912-  70 1.09
 107  0.659  0.586  0.500-  71 1.09
 108  0.839  0.416  0.503-  72 1.09
 109  0.904  0.393  0.696- 110 0.98
 110  0.850  0.418  0.709- 109 0.98  84 1.86
 

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 =    110
   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  36  12  12  13   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 =     535.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.76E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.00       161.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.961611  1.817181 12.581249  0.924696
  Thomas-Fermi vector in A             =   2.090998
 
 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           62
 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) 
   0.12002882  0.20244022  0.13727873
   0.37871516  0.79468995  0.86072750
   0.30085221  0.36043965  0.06627904
   0.19879283  0.63966833  0.93458038
   0.01751057  0.43130307  0.29465099
   0.48120022  0.56654530  0.70530341
   0.37854037  0.36014626  0.29424866
   0.12115014  0.63909678  0.70538668
   0.19769558  0.43227021  0.13863678
   0.30142884  0.56700535  0.86192419
   0.48122768  0.20521191  0.06589922
   0.01709901  0.79159926  0.93106426
   0.06538908  0.26286514  0.13177175
   0.43312805  0.73436403  0.86700960
   0.24914723  0.36580242  0.13230800
   0.25018705  0.63353123  0.86802631
   0.43301060  0.36640824  0.23388365
   0.06674020  0.63464947  0.76618831
   0.62026212  0.20530766  0.13866973
   0.87753147  0.79185029  0.86041752
   0.80110674  0.36074558  0.06568182
   0.69786633  0.63993298  0.93419473
   0.51752779  0.43328555  0.29421995
   0.98195271  0.56998796  0.70643181
   0.87809314  0.36060724  0.29514374
   0.62001776  0.63966611  0.70522164
   0.69808056  0.43296669  0.13799461
   0.80209784  0.57043588  0.86363233
   0.98054723  0.20271329  0.06581528
   0.51766074  0.79476848  0.93353692
   0.56582137  0.26561206  0.13246588
   0.93195328  0.73071049  0.86522646
   0.74951958  0.36657372  0.13192310
   0.75007574  0.63532814  0.86882691
   0.93267947  0.36549951  0.23452067
   0.56567485  0.63332120  0.76565576
   0.06819890  0.09352933  0.07022005
   0.43032790  0.90356868  0.92767226
   0.28279514  0.42788516  0.02487005
   0.21672059  0.57239429  0.97637721
   0.02026995  0.47410649  0.40365859
   0.47841401  0.52458492  0.59631714
   0.06897845  0.57191460  0.59661049
   0.43015300  0.42760075  0.40320604
   0.21620422  0.47495772  0.07220860
   0.28312316  0.52499745  0.92890097
   0.47851382  0.09640241  0.02405453
   0.01970262  0.90033235  0.97331709
   0.09120538  0.99690081  0.04698276
   0.40728330  0.99997506  0.95000624
   0.18219809  0.54936220  0.05005510
   0.31733738  0.45090987  0.95127586
   0.09193892  0.54775702  0.49976795
   0.40722687  0.45028746  0.49983395
   0.56862170  0.09645109  0.07168025
   0.92947798  0.90049745  0.92689435
   0.78324708  0.42831956  0.02397524
   0.71632758  0.57255343  0.97557371
   0.52018716  0.47538604  0.40315743
   0.97853595  0.52610664  0.59715563
   0.56841590  0.57238553  0.59625516
   0.92982531  0.42805935  0.40418018
   0.71652068  0.47527404  0.07131139
   0.78335808  0.52612401  0.92856421
   0.97778260  0.09369297  0.02358208
   0.52041386  0.90361908  0.97532272
   0.59165285  0.00003733  0.04933431
   0.90640261  0.99720769  0.95004605
   0.68180749  0.54904948  0.04892124
   0.81760092  0.45157651  0.95029616
   0.59132799  0.54984066  0.49965630
   0.90678162  0.45198093  0.50104101
   0.24931454  0.28414901  0.21285870
   0.24996534  0.71390692  0.78610491
   0.39251596  0.28565811  0.07180810
   0.10715497  0.71436746  0.92819769
   0.10593382  0.42515406  0.21334433
   0.39271142  0.57234563  0.78639127
   0.74918712  0.28598340  0.21386823
   0.74900785  0.71475612  0.78598895
   0.89226604  0.28485221  0.07207147
   0.60617235  0.71424975  0.92785080
   0.60636800  0.42743440  0.21320796
   0.89253797  0.57145889  0.78553111
   0.20928191  0.41775862  0.34122110
   0.28910282  0.57870048  0.65808678
   0.28917154  0.15682192  0.07812241
   0.21056177  0.84225379  0.92098007
   0.99943877  0.41929386  0.07886603
   0.00127368  0.58392709  0.92466387
   0.70986621  0.42126002  0.34160798
   0.78979959  0.58539678  0.65903697
   0.78842346  0.15726404  0.07900480
   0.70946076  0.84258603  0.92090202
   0.49928986  0.42059284  0.07831899
   0.49959942  0.57930469  0.92131688
   0.15946677  0.99682138  0.08227077
   0.33924675  0.99999431  0.91388247
   0.13215367  0.58528732  0.08619499
   0.36758957  0.41519843  0.91546574
   0.16027204  0.58221311  0.49926405
   0.33923594  0.41413861  0.49993822
   0.65968773  0.00005966  0.08550776
   0.83815062  0.99732872  0.91479074
   0.63123373  0.58414364  0.08453157
   0.86610383  0.41471256  0.91150041
   0.65925682  0.58614086  0.49950264
   0.83933743  0.41643193  0.50299076
   0.90369802  0.39290908  0.69552645
   0.85048203  0.41832091  0.70890768
 
 position of ions in cartesian coordinates  (Angst):
   0.98211550  1.87848448  1.66739131
   1.59094279  5.12170499 10.45442012
   3.55933756  4.59134564  0.80502702
  -0.98738423  2.43063966 11.35143925
  -1.60472440  3.98692234  3.57883915
   4.17037848  3.00970555  8.56663474
   4.17500602  2.99175550  3.57395239
  -1.59694986  4.02666570  8.56764624
   1.58813920  5.09237249  1.68388612
   0.97866881  1.92002678 10.46895511
   6.75676345  2.41691671  0.80041379
  -4.18665318  4.58609662 11.30873239
  -0.00657324  2.76449246  1.60050328
   2.57385770  4.23166086 10.53072265
   2.57362216  4.20444678  1.60701660
  -0.00312649  2.81035347 10.54307170
   5.15889299  3.50205297  2.84075731
  -2.58572112  3.53876354  9.30614451
   8.72307554  1.90896558  1.68428638
   9.32909008  5.08404792 10.45065511
  11.31238411  4.59981609  0.79777323
   6.74692047  2.43705041 11.34675512
   6.13988204  4.01774360  3.57360362
  11.91857592  3.05009200  8.58034042
  11.91292138  2.99195648  3.58482402
   6.13280680  4.03580572  8.56564160
   9.34231404  5.10663506  1.67608637
   8.72410581  1.95618566 10.48970223
  14.50124384  2.38246077  0.79939419
   3.55582165  4.61324013 11.33876530
   7.73958229  2.79816036  1.60893424
  10.31805290  4.19289909 10.50906465
  10.32674311  4.21795807  1.60234168
   7.73678558  2.82995225 10.55279572
  12.90281459  3.48484969  2.84849455
   5.15092851  3.52386154  9.29967610
   0.63368481  0.82031548  0.85289473
   1.93638531  6.18022024 11.26753302
   3.21217213  5.82708309  0.30207236
  -0.64366814  1.19459272 11.85910471
  -1.95423838  3.82434135  4.90284843
   4.51724264  3.18396098  7.24288454
  -1.95074924  3.84571225  7.24644758
   4.51896984  3.17526004  4.89735174
   1.93625588  6.15597612  0.87704768
   0.63052345  0.86211529 11.28245690
   7.10406276  1.18370625  0.29216701
  -4.53651804  5.81537898 11.82193639
  -1.28471468 13.65283538  0.57065389
   1.27238281  7.37602370 11.53880214
   1.27419581  7.35455195  0.60797061
   1.29441702 -0.33356534 11.55422296
  -1.28228727  4.18466466  6.07019535
   3.85539635  2.81718069  6.07099708
   8.37726220  0.85107423  0.87063029
   9.68151242  6.14259016 11.25808443
  10.96871495  5.83943807  0.29120388
   7.10025609  1.20244808 11.84934540
   5.79081624  3.84579461  4.89676130
  12.26138267  3.19943499  7.25306886
   5.78858390  3.85480385  7.24213176
  12.25853951  3.17487437  4.90918370
   9.69101033  6.16669187  0.86615018
   8.38047204  0.88027225 11.27836662
  14.84930504  1.14901251  0.28642862
   3.20917667  5.84743908 11.84629681
   9.04110639 -0.34474909  0.59921584
   9.01413507  7.33693246 11.53928568
   9.02023055  7.35810143  0.59419880
   9.04765912 -0.31735904 11.54232352
   6.45149816  4.21466930  6.06883931
  11.58935072  2.83248410  6.08565798
   2.57914908  2.49550352  2.58538774
  -0.00265251  4.51096961  9.54805207
   5.15882713  3.50382989  0.87218321
  -2.58405421  3.52297373 11.27391492
  -0.00849223  4.46971712  2.59128619
   2.57459710  2.52355184  9.55153014
  10.31817475  2.51416571  2.59764940
   7.72896428  4.52369123  9.54664361
  12.90470677  3.49068392  0.87538208
   5.15026897  3.52375053 11.26970160
   7.74104455  4.50265344  2.58962985
  10.32477347  2.51713513  9.54108264
   1.28178502  3.47103284  4.14448101
   1.28407750  3.51063517  7.99314028
   3.87402094  1.65269579  0.94887695
  -1.29349222  5.36710790 11.18624953
  14.20048147  5.32869121  0.95790894
  -3.87858276  1.71826427 11.23099296
   9.02914008  3.51743274  4.14918004
   9.02346218  3.59790157  8.00468131
  11.60735555  1.65272106  0.95959446
   6.43713862  5.37231385 11.18530142
   6.44787976  5.35073796  0.95126460
   3.86441699  1.67685884 11.19034033
  -0.31785582 13.40475353  0.99926306
   0.31132313  7.62911062 11.10004184
   0.31244236  7.60547616  1.04692677
   2.25798595 -0.58380063 11.11927228
  -0.31110684  4.67144186  6.06407503
   2.89492654  2.30945910  6.07226348
  10.00190421 -0.59760056  1.03857961
   8.04722994  7.58536872 11.11107371
   8.05379006  7.60107755  1.02672284
   9.99481290 -0.56286310 11.07110922
   7.41074199  4.72485929  6.06697291
  10.63103497  2.32025956  6.10933973
  11.19176166  0.64286255  8.44788359
  10.26683410  0.90561619  8.61041241
 


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


 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   195005. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37190. kBytes
   fftplans  :       8691. kBytes
   grid      :      27039. kBytes
   one-center:        342. kBytes
   wavefun   :      91743. kBytes
 
     INWAV:  cpu time   11.9894: real time   12.0782
 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          785 (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    0.0056


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


    POTLOK:  cpu time    0.4506: real time    0.4569
    SETDIJ:  cpu time    0.0254: real time    0.0255
    TRIAL :  cpu time   15.0123: real time   15.0481
    CORREC:  cpu time    4.7531: real time    4.7573
    CHARGE:  cpu time    1.1171: real time    1.1175
    --------------------------------------------
      LOOP:  cpu time   21.3952: real time   21.4451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7824282E+03  (-0.1716600E-06)
 number of electron     535.0000001 magnetization      -0.9999999
 augmentation part       62.7205918 magnetization      -0.6701674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       505.99742731
  Ewald energy   TEWEN  =     23313.53890642
  -Hartree energ DENC   =    -51060.18534711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1734.49924036
  PAW double counting   =     51486.89541610   -52204.94485596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4650.62922872
  atomic energy  EATOM  =     30092.40020914
  ---------------------------------------------------
  free energy    TOTEN  =      -782.42823246 eV

  energy without entropy =     -782.42823246  energy(sigma->0) =     -782.42823246


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




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


    POTLOK:  cpu time    0.3623: real time    0.3713
    SETDIJ:  cpu time    0.0239: real time    0.0239
    TRIAL :  cpu time   14.7336: real time   14.8781
    CORREC:  cpu time    4.7197: real time    4.7486
    CHARGE:  cpu time    1.0297: real time    1.0414
    --------------------------------------------
      LOOP:  cpu time   20.8699: real time   21.0644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1723529E-06  (-0.9788395E-07)
 number of electron     535.0000001 magnetization      -0.9999999
 augmentation part       62.7205811 magnetization      -0.6701652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       505.99742731
  Ewald energy   TEWEN  =     23313.53890642
  -Hartree energ DENC   =    -51060.18210201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1734.49914895
  PAW double counting   =     51486.89744733   -52204.94761646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4650.63165329
  atomic energy  EATOM  =     30092.40020914
  ---------------------------------------------------
  free energy    TOTEN  =      -782.42823263 eV

  energy without entropy =     -782.42823263  energy(sigma->0) =     -782.42823263


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


  average scaling for gradient   1.0080


 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 -71.6068       2 -71.6124       3 -71.6044       4 -71.6458       5 -71.5798
       6 -71.6080       7 -71.5851       8 -71.6519       9 -71.5998      10 -71.6389
      11 -71.5825      12 -71.7585      13 -72.2219      14 -72.2102      15 -72.2080
      16 -72.2444      17 -72.1924      18 -72.3000      19 -71.5789      20 -71.7590
      21 -71.5407      22 -71.5577      23 -71.5812      24 -71.6971      25 -71.5739
      26 -71.6114      27 -71.5437      28 -71.5748      29 -71.6017      30 -71.6096
      31 -72.1855      32 -72.5120      33 -72.1540      34 -72.2162      35 -72.1848
      36 -72.2134      37 -56.6818      38 -56.6366      39 -56.6481      40 -56.6730
      41 -56.6267      42 -56.6323      43 -56.6551      44 -56.6260      45 -56.6547
      46 -56.6619      47 -56.6248      48 -56.7332      49 -55.9067      50 -55.8463
      51 -55.8809      52 -55.8712      53 -55.8411      54 -55.8444      55 -56.6211
      56 -56.7298      57 -56.5527      58 -56.5689      59 -56.6231      60 -56.6496
      61 -56.6338      62 -56.6148      63 -56.5659      64 -56.5415      65 -56.6783
      66 -56.6326      67 -55.8428      68 -55.9039      69 -55.7673      70 -55.7156
      71 -55.8424      72 -55.7887      73 -89.3176      74 -89.3589      75 -89.3105
      76 -89.4569      77 -89.3172      78 -89.3400      79 -89.2868      80 -89.4211
      81 -89.2966      82 -89.3297      83 -89.2970      84 -89.8919      85 -96.9551
      86 -96.9806      87 -96.9504      88 -97.0083      89 -96.9411      90 -97.0923
      91 -96.9136      92 -96.9764      93 -96.9247      94 -96.9756      95 -96.9314
      96 -96.9602      97 -39.1719      98 -39.1348      99 -39.1595     100 -39.1431
     101 -39.1288     102 -39.1241     103 -39.1213     104 -39.1589     105 -39.0711
     106 -38.8498     107 -39.1185     108 -38.9087     109 -39.6715     110 -75.2991
 
 
 
 E-fermi :  -0.9691     XC(G=0):  -5.1886     alpha+bet : -4.4460


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5593      1.00000
      2     -24.4756      1.00000
      3     -24.4517      1.00000
      4     -24.4422      1.00000
      5     -24.4030      1.00000
      6     -24.3939      1.00000
      7     -24.3833      1.00000
      8     -24.3465      1.00000
      9     -24.3134      1.00000
     10     -24.2988      1.00000
     11     -24.2806      1.00000
     12     -24.2428      1.00000
     13     -19.4105      1.00000
     14     -19.3872      1.00000
     15     -19.3219      1.00000
     16     -19.2973      1.00000
     17     -19.2732      1.00000
     18     -19.2481      1.00000
     19     -19.2428      1.00000
     20     -19.2120      1.00000
     21     -19.1931      1.00000
     22     -19.1775      1.00000
     23     -19.1679      1.00000
     24     -19.0728      1.00000
     25     -19.0410      1.00000
     26     -18.5629      1.00000
     27     -18.5251      1.00000
     28     -18.4985      1.00000
     29     -18.4791      1.00000
     30     -18.4675      1.00000
     31     -18.3952      1.00000
     32     -16.8661      1.00000
     33     -16.8052      1.00000
     34     -16.7855      1.00000
     35     -16.7768      1.00000
     36     -16.7132      1.00000
     37     -16.7023      1.00000
     38     -16.6843      1.00000
     39     -16.5971      1.00000
     40     -16.5454      1.00000
     41     -16.5366      1.00000
     42     -16.5093      1.00000
     43     -16.4994      1.00000
     44     -16.4757      1.00000
     45     -16.4676      1.00000
     46     -16.3997      1.00000
     47     -16.3940      1.00000
     48     -16.2804      1.00000
     49     -16.2701      1.00000
     50     -15.5557      1.00000
     51     -15.5300      1.00000
     52     -15.5117      1.00000
     53     -15.4921      1.00000
     54     -15.4626      1.00000
     55     -15.4061      1.00000
     56     -14.2855      1.00000
     57     -14.2307      1.00000
     58     -14.1905      1.00000
     59     -14.1772      1.00000
     60     -14.1454      1.00000
     61     -14.0796      1.00000
     62     -12.7987      1.00000
     63     -12.7638      1.00000
     64     -12.7268      1.00000
     65     -12.6826      1.00000
     66     -12.6627      1.00000
     67     -12.5642      1.00000
     68     -11.9064      1.00000
     69     -11.8418      1.00000
     70     -11.8023      1.00000
     71     -11.7813      1.00000
     72     -11.7222      1.00000
     73     -11.6726      1.00000
     74     -11.2763      1.00000
     75     -11.1712      1.00000
     76     -11.1354      1.00000
     77     -11.1106      1.00000
     78     -11.0942      1.00000
     79     -11.0473      1.00000
     80     -11.0473      1.00000
     81     -11.0263      1.00000
     82     -11.0108      1.00000
     83     -10.9485      1.00000
     84     -10.9215      1.00000
     85     -10.8063      1.00000
     86     -10.2549      1.00000
     87     -10.1360      1.00000
     88     -10.0067      1.00000
     89      -9.9062      1.00000
     90      -9.8145      1.00000
     91      -9.7749      1.00000
     92      -9.5809      1.00000
     93      -9.1424      1.00000
     94      -9.0415      1.00000
     95      -9.0287      1.00000
     96      -9.0122      1.00000
     97      -8.9237      1.00000
     98      -8.9070      1.00000
     99      -8.8891      1.00000
    100      -8.8743      1.00000
    101      -8.8566      1.00000
    102      -8.5796      1.00000
    103      -8.5769      1.00000
    104      -8.5169      1.00000
    105      -8.3959      1.00000
    106      -8.3679      1.00000
    107      -8.3135      1.00000
    108      -8.2486      1.00000
    109      -8.0376      1.00000
    110      -8.0160      1.00000
    111      -7.9802      1.00000
    112      -7.9361      1.00000
    113      -7.9315      1.00000
    114      -7.8662      1.00000
    115      -7.8330      1.00000
    116      -7.8063      1.00000
    117      -7.7771      1.00000
    118      -7.7513      1.00000
    119      -7.6928      1.00000
    120      -7.6744      1.00000
    121      -7.6018      1.00000
    122      -7.2919      1.00000
    123      -7.2313      1.00000
    124      -7.1361      1.00000
    125      -7.0961      1.00000
    126      -7.0805      1.00000
    127      -7.0661      1.00000
    128      -6.9374      1.00000
    129      -6.9343      1.00000
    130      -6.8809      1.00000
    131      -6.6908      1.00000
    132      -6.6113      1.00000
    133      -6.5491      1.00000
    134      -6.5292      1.00000
    135      -6.5087      1.00000
    136      -6.4468      1.00000
    137      -6.4080      1.00000
    138      -6.3712      1.00000
    139      -6.3479      1.00000
    140      -6.3294      1.00000
    141      -6.2961      1.00000
    142      -6.2819      1.00000
    143      -6.2007      1.00000
    144      -6.1930      1.00000
    145      -5.9237      1.00000
    146      -5.9142      1.00000
    147      -5.8792      1.00000
    148      -5.8549      1.00000
    149      -5.8502      1.00000
    150      -5.8259      1.00000
    151      -5.8055      1.00000
    152      -5.7783      1.00000
    153      -5.7558      1.00000
    154      -5.7500      1.00000
    155      -5.7435      1.00000
    156      -5.7032      1.00000
    157      -5.6534      1.00000
    158      -5.6308      1.00000
    159      -5.6203      1.00000
    160      -5.6047      1.00000
    161      -5.5360      1.00000
    162      -5.5309      1.00000
    163      -5.5129      1.00000
    164      -5.4732      1.00000
    165      -5.4544      1.00000
    166      -5.4120      1.00000
    167      -5.3727      1.00000
    168      -5.3540      1.00000
    169      -5.3421      1.00000
    170      -5.3304      1.00000
    171      -5.2896      1.00000
    172      -5.2724      1.00000
    173      -5.2568      1.00000
    174      -5.2536      1.00000
    175      -5.2371      1.00000
    176      -5.2335      1.00000
    177      -5.2013      1.00000
    178      -5.1907      1.00000
    179      -5.1618      1.00000
    180      -5.1255      1.00000
    181      -5.0946      1.00000
    182      -4.9780      1.00000
    183      -4.9288      1.00000
    184      -4.8853      1.00000
    185      -4.8756      1.00000
    186      -4.8607      1.00000
    187      -4.8377      1.00000
    188      -4.7873      1.00000
    189      -4.7445      1.00000
    190      -4.6449      1.00000
    191      -4.6344      1.00000
    192      -4.6252      1.00000
    193      -4.6013      1.00000
    194      -4.5886      1.00000
    195      -4.5554      1.00000
    196      -4.5307      1.00000
    197      -4.5212      1.00000
    198      -4.4507      1.00000
    199      -4.4361      1.00000
    200      -4.3549      1.00000
    201      -4.1550      1.00000
    202      -4.1214      1.00000
    203      -4.1195      1.00000
    204      -4.0323      1.00000
    205      -4.0171      1.00000
    206      -3.9890      1.00000
    207      -3.9520      1.00000
    208      -3.9470      1.00000
    209      -3.9259      1.00000
    210      -3.8865      1.00000
    211      -3.6918      1.00000
    212      -3.5411      1.00000
    213      -3.4593      1.00000
    214      -3.3933      1.00000
    215      -3.3581      1.00000
    216      -3.3429      1.00000
    217      -3.1839      1.00000
    218      -3.1707      1.00000
    219      -2.9131      1.00000
    220      -2.8203      1.00000
    221      -2.7946      1.00000
    222      -2.6705      1.00000
    223      -2.5730      1.00000
    224      -2.4838      1.00000
    225      -2.4765      1.00000
    226      -2.4649      1.00000
    227      -2.4042      1.00000
    228      -2.3751      1.00000
    229      -2.3364      1.00000
    230      -2.3030      1.00000
    231      -2.2427      1.00000
    232      -2.1934      1.00000
    233      -2.1284      1.00000
    234      -2.1107      1.00000
    235      -2.0680      1.00000
    236      -2.0611      1.00000
    237      -2.0583      1.00000
    238      -2.0033      1.00000
    239      -1.9394      1.00000
    240      -1.8894      1.00000
    241      -1.8063      1.00000
    242      -1.7910      1.00000
    243      -1.7494      1.00000
    244      -1.6818      1.00000
    245      -1.6372      1.00000
    246      -1.6185      1.00000
    247      -1.5915      1.00000
    248      -1.5773      1.00000
    249      -1.5577      1.00000
    250      -1.5413      1.00000
    251      -1.4735      1.00000
    252      -1.4429      1.00000
    253      -1.4131      1.00000
    254      -1.3921      1.00000
    255      -1.3582      1.00000
    256      -1.3451      1.00000
    257      -1.3121      1.00000
    258      -1.2871      1.00000
    259      -1.2700      1.00000
    260      -1.2375      1.00000
    261      -1.2023      1.00000
    262      -1.1858      1.00000
    263      -1.1655      1.00000
    264      -1.1520      1.00000
    265      -1.0838      1.00000
    266      -1.0689      1.00000
    267      -1.0496      1.00000
    268      -0.4080      0.00000
    269      -0.2971      0.00000
    270      -0.2218      0.00000
    271      -0.1471      0.00000
    272      -0.1155      0.00000
    273      -0.1047      0.00000
    274       0.1712      0.00000
    275       0.1995      0.00000
    276       0.2256      0.00000
    277       0.2773      0.00000
    278       0.2907      0.00000
    279       0.3361      0.00000
    280       0.3540      0.00000
    281       0.3775      0.00000
    282       0.3938      0.00000
    283       0.4242      0.00000
    284       0.4516      0.00000
    285       0.4694      0.00000
    286       0.6012      0.00000
    287       0.6453      0.00000
    288       0.6624      0.00000
    289       0.6758      0.00000
    290       0.7576      0.00000
    291       0.7670      0.00000
    292       0.7873      0.00000
    293       2.0650      0.00000
    294       2.1273      0.00000
    295       2.1756      0.00000
    296       2.2047      0.00000
    297       2.2428      0.00000
    298       2.2730      0.00000
    299       2.7102      0.00000
    300       2.7415      0.00000
    301       2.8541      0.00000
    302       2.8650      0.00000
    303       2.8969      0.00000
    304       2.9299      0.00000
    305       3.0069      0.00000
    306       3.0719      0.00000
    307       3.1324      0.00000
    308       3.1528      0.00000
    309       3.1656      0.00000
    310       3.2053      0.00000
    311       3.2484      0.00000
    312       3.4456      0.00000
    313       3.4944      0.00000
    314       3.5765      0.00000
    315       3.7046      0.00000
    316       3.7084      0.00000
    317       3.7327      0.00000
    318       3.7851      0.00000
    319       3.8270      0.00000
    320       3.8539      0.00000
    321       3.9082      0.00000
    322       3.9435      0.00000
    323       4.0682      0.00000
    324       4.2299      0.00000
    325       4.3108      0.00000
    326       4.3555      0.00000
    327       4.4359      0.00000
    328       4.6100      0.00000
    329       4.6703      0.00000
    330       4.6975      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.5588      1.00000
      2     -24.4769      1.00000
      3     -24.4481      1.00000
      4     -24.4461      1.00000
      5     -24.4023      1.00000
      6     -24.3960      1.00000
      7     -24.3815      1.00000
      8     -24.3452      1.00000
      9     -24.3113      1.00000
     10     -24.3004      1.00000
     11     -24.2819      1.00000
     12     -24.2427      1.00000
     13     -19.4093      1.00000
     14     -19.3878      1.00000
     15     -19.3202      1.00000
     16     -19.2950      1.00000
     17     -19.2806      1.00000
     18     -19.2590      1.00000
     19     -19.2422      1.00000
     20     -19.2110      1.00000
     21     -19.1937      1.00000
     22     -19.1765      1.00000
     23     -19.1422      1.00000
     24     -19.0854      1.00000
     25     -19.0414      1.00000
     26     -18.5584      1.00000
     27     -18.5252      1.00000
     28     -18.4917      1.00000
     29     -18.4817      1.00000
     30     -18.4791      1.00000
     31     -18.3945      1.00000
     32     -16.8625      1.00000
     33     -16.8276      1.00000
     34     -16.7914      1.00000
     35     -16.7562      1.00000
     36     -16.7422      1.00000
     37     -16.6859      1.00000
     38     -16.6429      1.00000
     39     -16.5986      1.00000
     40     -16.5660      1.00000
     41     -16.5541      1.00000
     42     -16.5091      1.00000
     43     -16.4788      1.00000
     44     -16.4726      1.00000
     45     -16.4186      1.00000
     46     -16.4080      1.00000
     47     -16.3838      1.00000
     48     -16.3436      1.00000
     49     -16.2675      1.00000
     50     -15.5548      1.00000
     51     -15.5323      1.00000
     52     -15.5024      1.00000
     53     -15.4914      1.00000
     54     -15.4794      1.00000
     55     -15.4030      1.00000
     56     -14.2697      1.00000
     57     -14.2296      1.00000
     58     -14.1822      1.00000
     59     -14.1737      1.00000
     60     -14.1614      1.00000
     61     -14.0789      1.00000
     62     -12.7778      1.00000
     63     -12.7617      1.00000
     64     -12.7086      1.00000
     65     -12.6977      1.00000
     66     -12.6714      1.00000
     67     -12.6022      1.00000
     68     -11.9058      1.00000
     69     -11.8328      1.00000
     70     -11.8132      1.00000
     71     -11.7773      1.00000
     72     -11.7364      1.00000
     73     -11.6701      1.00000
     74     -11.2737      1.00000
     75     -11.1375      1.00000
     76     -11.1267      1.00000
     77     -11.1083      1.00000
     78     -11.0783      1.00000
     79     -11.0684      1.00000
     80     -11.0388      1.00000
     81     -10.9894      1.00000
     82     -10.9839      1.00000
     83     -10.9693      1.00000
     84     -10.9202      1.00000
     85     -10.8608      1.00000
     86     -10.1696      1.00000
     87     -10.1585      1.00000
     88     -10.0652      1.00000
     89     -10.0084      1.00000
     90      -9.8969      1.00000
     91      -9.7800      1.00000
     92      -9.2378      1.00000
     93      -9.1484      1.00000
     94      -9.0971      1.00000
     95      -9.0558      1.00000
     96      -9.0275      1.00000
     97      -9.0162      1.00000
     98      -8.9556      1.00000
     99      -8.8809      1.00000
    100      -8.8150      1.00000
    101      -8.7884      1.00000
    102      -8.6598      1.00000
    103      -8.6552      1.00000
    104      -8.5026      1.00000
    105      -8.3918      1.00000
    106      -8.3241      1.00000
    107      -8.2559      1.00000
    108      -8.2308      1.00000
    109      -8.1261      1.00000
    110      -7.9990      1.00000
    111      -7.9815      1.00000
    112      -7.9451      1.00000
    113      -7.9304      1.00000
    114      -7.8741      1.00000
    115      -7.8126      1.00000
    116      -7.7954      1.00000
    117      -7.7678      1.00000
    118      -7.7289      1.00000
    119      -7.7055      1.00000
    120      -7.6914      1.00000
    121      -7.6196      1.00000
    122      -7.2770      1.00000
    123      -7.1554      1.00000
    124      -7.1154      1.00000
    125      -7.0971      1.00000
    126      -7.0926      1.00000
    127      -7.0624      1.00000
    128      -7.0050      1.00000
    129      -6.9206      1.00000
    130      -6.8008      1.00000
    131      -6.7469      1.00000
    132      -6.6470      1.00000
    133      -6.5816      1.00000
    134      -6.5379      1.00000
    135      -6.4985      1.00000
    136      -6.4673      1.00000
    137      -6.4065      1.00000
    138      -6.3881      1.00000
    139      -6.3267      1.00000
    140      -6.3179      1.00000
    141      -6.2834      1.00000
    142      -6.2449      1.00000
    143      -6.2286      1.00000
    144      -6.1869      1.00000
    145      -5.9347      1.00000
    146      -5.9186      1.00000
    147      -5.8946      1.00000
    148      -5.8582      1.00000
    149      -5.8327      1.00000
    150      -5.8269      1.00000
    151      -5.7906      1.00000
    152      -5.7567      1.00000
    153      -5.7485      1.00000
    154      -5.7235      1.00000
    155      -5.7138      1.00000
    156      -5.6962      1.00000
    157      -5.6814      1.00000
    158      -5.6529      1.00000
    159      -5.6025      1.00000
    160      -5.5744      1.00000
    161      -5.5481      1.00000
    162      -5.5353      1.00000
    163      -5.5141      1.00000
    164      -5.4939      1.00000
    165      -5.4870      1.00000
    166      -5.4572      1.00000
    167      -5.4206      1.00000
    168      -5.3872      1.00000
    169      -5.3607      1.00000
    170      -5.3570      1.00000
    171      -5.3287      1.00000
    172      -5.3168      1.00000
    173      -5.2718      1.00000
    174      -5.2465      1.00000
    175      -5.2186      1.00000
    176      -5.2120      1.00000
    177      -5.1463      1.00000
    178      -5.1151      1.00000
    179      -5.0839      1.00000
    180      -5.0710      1.00000
    181      -4.9979      1.00000
    182      -4.9815      1.00000
    183      -4.9777      1.00000
    184      -4.9326      1.00000
    185      -4.8809      1.00000
    186      -4.8715      1.00000
    187      -4.8424      1.00000
    188      -4.7580      1.00000
    189      -4.7083      1.00000
    190      -4.6917      1.00000
    191      -4.6860      1.00000
    192      -4.6176      1.00000
    193      -4.6053      1.00000
    194      -4.5872      1.00000
    195      -4.5507      1.00000
    196      -4.5358      1.00000
    197      -4.5223      1.00000
    198      -4.4811      1.00000
    199      -4.4393      1.00000
    200      -4.3566      1.00000
    201      -4.1741      1.00000
    202      -4.1114      1.00000
    203      -4.0846      1.00000
    204      -4.0407      1.00000
    205      -4.0297      1.00000
    206      -4.0243      1.00000
    207      -3.9739      1.00000
    208      -3.9472      1.00000
    209      -3.9278      1.00000
    210      -3.8939      1.00000
    211      -3.6856      1.00000
    212      -3.5540      1.00000
    213      -3.4370      1.00000
    214      -3.3533      1.00000
    215      -3.3017      1.00000
    216      -3.2102      1.00000
    217      -3.1937      1.00000
    218      -3.1093      1.00000
    219      -2.9837      1.00000
    220      -2.8929      1.00000
    221      -2.6919      1.00000
    222      -2.6794      1.00000
    223      -2.6529      1.00000
    224      -2.6035      1.00000
    225      -2.5135      1.00000
    226      -2.4453      1.00000
    227      -2.4116      1.00000
    228      -2.3845      1.00000
    229      -2.3489      1.00000
    230      -2.2863      1.00000
    231      -2.2335      1.00000
    232      -2.1658      1.00000
    233      -2.1450      1.00000
    234      -2.1137      1.00000
    235      -2.0602      1.00000
    236      -2.0567      1.00000
    237      -2.0539      1.00000
    238      -2.0026      1.00000
    239      -2.0004      1.00000
    240      -1.8753      1.00000
    241      -1.7964      1.00000
    242      -1.7817      1.00000
    243      -1.7452      1.00000
    244      -1.6483      1.00000
    245      -1.6248      1.00000
    246      -1.6035      1.00000
    247      -1.5931      1.00000
    248      -1.5813      1.00000
    249      -1.5496      1.00000
    250      -1.5303      1.00000
    251      -1.4708      1.00000
    252      -1.4355      1.00000
    253      -1.4200      1.00000
    254      -1.3724      1.00000
    255      -1.3412      1.00000
    256      -1.3188      1.00000
    257      -1.2987      1.00000
    258      -1.2853      1.00000
    259      -1.2778      1.00000
    260      -1.2427      1.00000
    261      -1.2360      1.00000
    262      -1.1860      1.00000
    263      -1.1588      1.00000
    264      -1.1497      1.00000
    265      -1.1089      1.00000
    266      -1.0909      1.00000
    267      -1.0587      1.00000
    268      -0.4007      0.00000
    269      -0.3020      0.00000
    270      -0.2277      0.00000
    271      -0.1441      0.00000
    272      -0.1261      0.00000
    273      -0.0982      0.00000
    274       0.1743      0.00000
    275       0.2083      0.00000
    276       0.2427      0.00000
    277       0.2842      0.00000
    278       0.2982      0.00000
    279       0.3046      0.00000
    280       0.3531      0.00000
    281       0.3791      0.00000
    282       0.3995      0.00000
    283       0.4382      0.00000
    284       0.4525      0.00000
    285       0.4533      0.00000
    286       0.5873      0.00000
    287       0.6328      0.00000
    288       0.6690      0.00000
    289       0.7070      0.00000
    290       0.7217      0.00000
    291       0.7758      0.00000
    292       0.7892      0.00000
    293       2.0866      0.00000
    294       2.1421      0.00000
    295       2.1621      0.00000
    296       2.1944      0.00000
    297       2.2342      0.00000
    298       2.2742      0.00000
    299       2.7282      0.00000
    300       2.8157      0.00000
    301       2.8341      0.00000
    302       2.8740      0.00000
    303       2.9031      0.00000
    304       2.9747      0.00000
    305       3.0072      0.00000
    306       3.1021      0.00000
    307       3.1075      0.00000
    308       3.1521      0.00000
    309       3.1659      0.00000
    310       3.1798      0.00000
    311       3.1941      0.00000
    312       3.2512      0.00000
    313       3.4601      0.00000
    314       3.4929      0.00000
    315       3.5154      0.00000
    316       3.6392      0.00000
    317       3.7549      0.00000
    318       3.8284      0.00000
    319       3.8576      0.00000
    320       3.9428      0.00000
    321       4.0930      0.00000
    322       4.1464      0.00000
    323       4.1939      0.00000
    324       4.2376      0.00000
    325       4.3166      0.00000
    326       4.3710      0.00000
    327       4.4458      0.00000
    328       4.5915      0.00000
    329       4.6537      0.00000
    330       4.7393      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5589      1.00000
      2     -24.4751      1.00000
      3     -24.4516      1.00000
      4     -24.4460      1.00000
      5     -24.4009      1.00000
      6     -24.3901      1.00000
      7     -24.3864      1.00000
      8     -24.3467      1.00000
      9     -24.3107      1.00000
     10     -24.2994      1.00000
     11     -24.2826      1.00000
     12     -24.2426      1.00000
     13     -19.4097      1.00000
     14     -19.3873      1.00000
     15     -19.3210      1.00000
     16     -19.2928      1.00000
     17     -19.2816      1.00000
     18     -19.2568      1.00000
     19     -19.2465      1.00000
     20     -19.2102      1.00000
     21     -19.1957      1.00000
     22     -19.1747      1.00000
     23     -19.1363      1.00000
     24     -19.0920      1.00000
     25     -19.0395      1.00000
     26     -18.5588      1.00000
     27     -18.5240      1.00000
     28     -18.4912      1.00000
     29     -18.4859      1.00000
     30     -18.4766      1.00000
     31     -18.3941      1.00000
     32     -16.8556      1.00000
     33     -16.8154      1.00000
     34     -16.8048      1.00000
     35     -16.7707      1.00000
     36     -16.7444      1.00000
     37     -16.6759      1.00000
     38     -16.6333      1.00000
     39     -16.5964      1.00000
     40     -16.5825      1.00000
     41     -16.5521      1.00000
     42     -16.5153      1.00000
     43     -16.4776      1.00000
     44     -16.4665      1.00000
     45     -16.4195      1.00000
     46     -16.4056      1.00000
     47     -16.3855      1.00000
     48     -16.3356      1.00000
     49     -16.2722      1.00000
     50     -15.5545      1.00000
     51     -15.5297      1.00000
     52     -15.5012      1.00000
     53     -15.4994      1.00000
     54     -15.4760      1.00000
     55     -15.4025      1.00000
     56     -14.2719      1.00000
     57     -14.2266      1.00000
     58     -14.1836      1.00000
     59     -14.1715      1.00000
     60     -14.1623      1.00000
     61     -14.0793      1.00000
     62     -12.7953      1.00000
     63     -12.7392      1.00000
     64     -12.7132      1.00000
     65     -12.6989      1.00000
     66     -12.6695      1.00000
     67     -12.6033      1.00000
     68     -11.8968      1.00000
     69     -11.8640      1.00000
     70     -11.7939      1.00000
     71     -11.7742      1.00000
     72     -11.7353      1.00000
     73     -11.6716      1.00000
     74     -11.2390      1.00000
     75     -11.1996      1.00000
     76     -11.1189      1.00000
     77     -11.0896      1.00000
     78     -11.0791      1.00000
     79     -11.0729      1.00000
     80     -11.0392      1.00000
     81     -10.9903      1.00000
     82     -10.9828      1.00000
     83     -10.9639      1.00000
     84     -10.9182      1.00000
     85     -10.8627      1.00000
     86     -10.1980      1.00000
     87     -10.1033      1.00000
     88     -10.0556      1.00000
     89     -10.0442      1.00000
     90      -9.8935      1.00000
     91      -9.7822      1.00000
     92      -9.2606      1.00000
     93      -9.1331      1.00000
     94      -9.0957      1.00000
     95      -9.0789      1.00000
     96      -9.0182      1.00000
     97      -8.9964      1.00000
     98      -8.9502      1.00000
     99      -8.8803      1.00000
    100      -8.8169      1.00000
    101      -8.7750      1.00000
    102      -8.6745      1.00000
    103      -8.6593      1.00000
    104      -8.5002      1.00000
    105      -8.3850      1.00000
    106      -8.3366      1.00000
    107      -8.2552      1.00000
    108      -8.2267      1.00000
    109      -8.1250      1.00000
    110      -8.0122      1.00000
    111      -7.9682      1.00000
    112      -7.9454      1.00000
    113      -7.9316      1.00000
    114      -7.8676      1.00000
    115      -7.8188      1.00000
    116      -7.7987      1.00000
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    120      -7.6891      1.00000
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    122      -7.2764      1.00000
    123      -7.1864      1.00000
    124      -7.1388      1.00000
    125      -7.0906      1.00000
    126      -7.0763      1.00000
    127      -7.0527      1.00000
    128      -7.0010      1.00000
    129      -6.9056      1.00000
    130      -6.8147      1.00000
    131      -6.7152      1.00000
    132      -6.6759      1.00000
    133      -6.5678      1.00000
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    140      -6.3287      1.00000
    141      -6.2921      1.00000
    142      -6.2453      1.00000
    143      -6.2307      1.00000
    144      -6.1914      1.00000
    145      -5.9235      1.00000
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    150      -5.8237      1.00000
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    160      -5.5667      1.00000
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    168      -5.3983      1.00000
    169      -5.3669      1.00000
    170      -5.3462      1.00000
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    177      -5.1707      1.00000
    178      -5.1255      1.00000
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    180      -5.0733      1.00000
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    182      -4.9747      1.00000
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    184      -4.9151      1.00000
    185      -4.9054      1.00000
    186      -4.8763      1.00000
    187      -4.8331      1.00000
    188      -4.7713      1.00000
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    190      -4.6948      1.00000
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    192      -4.6309      1.00000
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    194      -4.5552      1.00000
    195      -4.5511      1.00000
    196      -4.5393      1.00000
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    198      -4.4825      1.00000
    199      -4.4271      1.00000
    200      -4.3864      1.00000
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    202      -4.1290      1.00000
    203      -4.0890      1.00000
    204      -4.0425      1.00000
    205      -4.0202      1.00000
    206      -3.9915      1.00000
    207      -3.9845      1.00000
    208      -3.9754      1.00000
    209      -3.9382      1.00000
    210      -3.8807      1.00000
    211      -3.6844      1.00000
    212      -3.5367      1.00000
    213      -3.4381      1.00000
    214      -3.3864      1.00000
    215      -3.3015      1.00000
    216      -3.2378      1.00000
    217      -3.1571      1.00000
    218      -3.0936      1.00000
    219      -2.9958      1.00000
    220      -2.8976      1.00000
    221      -2.6918      1.00000
    222      -2.6590      1.00000
    223      -2.6545      1.00000
    224      -2.5769      1.00000
    225      -2.5500      1.00000
    226      -2.4361      1.00000
    227      -2.4164      1.00000
    228      -2.3828      1.00000
    229      -2.3544      1.00000
    230      -2.3010      1.00000
    231      -2.2202      1.00000
    232      -2.1755      1.00000
    233      -2.1450      1.00000
    234      -2.1050      1.00000
    235      -2.0625      1.00000
    236      -2.0579      1.00000
    237      -2.0539      1.00000
    238      -2.0011      1.00000
    239      -1.9986      1.00000
    240      -1.8611      1.00000
    241      -1.7973      1.00000
    242      -1.7797      1.00000
    243      -1.7587      1.00000
    244      -1.6548      1.00000
    245      -1.6261      1.00000
    246      -1.6031      1.00000
    247      -1.5909      1.00000
    248      -1.5733      1.00000
    249      -1.5534      1.00000
    250      -1.5374      1.00000
    251      -1.4684      1.00000
    252      -1.4400      1.00000
    253      -1.4145      1.00000
    254      -1.3792      1.00000
    255      -1.3502      1.00000
    256      -1.3150      1.00000
    257      -1.3001      1.00000
    258      -1.2816      1.00000
    259      -1.2615      1.00000
    260      -1.2536      1.00000
    261      -1.2061      1.00000
    262      -1.1953      1.00000
    263      -1.1577      1.00000
    264      -1.1540      1.00000
    265      -1.1185      1.00000
    266      -1.0797      1.00000
    267      -1.0701      1.00000
    268      -0.4025      0.00000
    269      -0.3002      0.00000
    270      -0.2265      0.00000
    271      -0.1412      0.00000
    272      -0.1253      0.00000
    273      -0.1031      0.00000
    274       0.1742      0.00000
    275       0.2117      0.00000
    276       0.2383      0.00000
    277       0.2847      0.00000
    278       0.2964      0.00000
    279       0.3092      0.00000
    280       0.3554      0.00000
    281       0.3728      0.00000
    282       0.3979      0.00000
    283       0.4414      0.00000
    284       0.4507      0.00000
    285       0.4546      0.00000
    286       0.5993      0.00000
    287       0.6379      0.00000
    288       0.6572      0.00000
    289       0.7057      0.00000
    290       0.7201      0.00000
    291       0.7660      0.00000
    292       0.7970      0.00000
    293       2.0868      0.00000
    294       2.1361      0.00000
    295       2.1618      0.00000
    296       2.2089      0.00000
    297       2.2261      0.00000
    298       2.2740      0.00000
    299       2.7565      0.00000
    300       2.7830      0.00000
    301       2.8226      0.00000
    302       2.9036      0.00000
    303       2.9148      0.00000
    304       2.9542      0.00000
    305       3.0117      0.00000
    306       3.0770      0.00000
    307       3.1258      0.00000
    308       3.1511      0.00000
    309       3.1638      0.00000
    310       3.1828      0.00000
    311       3.1846      0.00000
    312       3.2494      0.00000
    313       3.4439      0.00000
    314       3.4886      0.00000
    315       3.5319      0.00000
    316       3.6260      0.00000
    317       3.7689      0.00000
    318       3.8001      0.00000
    319       3.8852      0.00000
    320       3.9679      0.00000
    321       4.1026      0.00000
    322       4.1290      0.00000
    323       4.1626      0.00000
    324       4.2833      0.00000
    325       4.3264      0.00000
    326       4.3632      0.00000
    327       4.4361      0.00000
    328       4.5790      0.00000
    329       4.7000      0.00000
    330       4.7296      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.5590      1.00000
      2     -24.4755      1.00000
      3     -24.4501      1.00000
      4     -24.4470      1.00000
      5     -24.3988      1.00000
      6     -24.3915      1.00000
      7     -24.3870      1.00000
      8     -24.3439      1.00000
      9     -24.3157      1.00000
     10     -24.2993      1.00000
     11     -24.2811      1.00000
     12     -24.2421      1.00000
     13     -19.4109      1.00000
     14     -19.3847      1.00000
     15     -19.3190      1.00000
     16     -19.2977      1.00000
     17     -19.2777      1.00000
     18     -19.2560      1.00000
     19     -19.2446      1.00000
     20     -19.2108      1.00000
     21     -19.1977      1.00000
     22     -19.1852      1.00000
     23     -19.1263      1.00000
     24     -19.0949      1.00000
     25     -19.0402      1.00000
     26     -18.5605      1.00000
     27     -18.5246      1.00000
     28     -18.5018      1.00000
     29     -18.4799      1.00000
     30     -18.4672      1.00000
     31     -18.3929      1.00000
     32     -16.8766      1.00000
     33     -16.8346      1.00000
     34     -16.8036      1.00000
     35     -16.7741      1.00000
     36     -16.7630      1.00000
     37     -16.6484      1.00000
     38     -16.5930      1.00000
     39     -16.5740      1.00000
     40     -16.5496      1.00000
     41     -16.5386      1.00000
     42     -16.5261      1.00000
     43     -16.5078      1.00000
     44     -16.4573      1.00000
     45     -16.4371      1.00000
     46     -16.4204      1.00000
     47     -16.4108      1.00000
     48     -16.3226      1.00000
     49     -16.2766      1.00000
     50     -15.5551      1.00000
     51     -15.5315      1.00000
     52     -15.5082      1.00000
     53     -15.4947      1.00000
     54     -15.4648      1.00000
     55     -15.3997      1.00000
     56     -14.2796      1.00000
     57     -14.2314      1.00000
     58     -14.2027      1.00000
     59     -14.1739      1.00000
     60     -14.1432      1.00000
     61     -14.0787      1.00000
     62     -12.8022      1.00000
     63     -12.7526      1.00000
     64     -12.7108      1.00000
     65     -12.6796      1.00000
     66     -12.6408      1.00000
     67     -12.6129      1.00000
     68     -11.9168      1.00000
     69     -11.8170      1.00000
     70     -11.7867      1.00000
     71     -11.7782      1.00000
     72     -11.7223      1.00000
     73     -11.6732      1.00000
     74     -11.3954      1.00000
     75     -11.1545      1.00000
     76     -11.1284      1.00000
     77     -11.0919      1.00000
     78     -11.0809      1.00000
     79     -11.0604      1.00000
     80     -11.0257      1.00000
     81     -10.9788      1.00000
     82     -10.9717      1.00000
     83     -10.9491      1.00000
     84     -10.8941      1.00000
     85     -10.8886      1.00000
     86     -10.1989      1.00000
     87     -10.1287      1.00000
     88     -10.1119      1.00000
     89     -10.0159      1.00000
     90      -9.8273      1.00000
     91      -9.7274      1.00000
     92      -9.2618      1.00000
     93      -9.1369      1.00000
     94      -9.1191      1.00000
     95      -9.0986      1.00000
     96      -9.0278      1.00000
     97      -9.0056      1.00000
     98      -8.9783      1.00000
     99      -8.8215      1.00000
    100      -8.7977      1.00000
    101      -8.7812      1.00000
    102      -8.6753      1.00000
    103      -8.6637      1.00000
    104      -8.5526      1.00000
    105      -8.5251      1.00000
    106      -8.2539      1.00000
    107      -8.2107      1.00000
    108      -8.1817      1.00000
    109      -8.1285      1.00000
    110      -8.0105      1.00000
    111      -7.9722      1.00000
    112      -7.9438      1.00000
    113      -7.9330      1.00000
    114      -7.8616      1.00000
    115      -7.8367      1.00000
    116      -7.8058      1.00000
    117      -7.7845      1.00000
    118      -7.7243      1.00000
    119      -7.6936      1.00000
    120      -7.6700      1.00000
    121      -7.6195      1.00000
    122      -7.2576      1.00000
    123      -7.1865      1.00000
    124      -7.1363      1.00000
    125      -7.1125      1.00000
    126      -7.0925      1.00000
    127      -7.0003      1.00000
    128      -6.8912      1.00000
    129      -6.8577      1.00000
    130      -6.8464      1.00000
    131      -6.7468      1.00000
    132      -6.6977      1.00000
    133      -6.6880      1.00000
    134      -6.5805      1.00000
    135      -6.5280      1.00000
    136      -6.4660      1.00000
    137      -6.4155      1.00000
    138      -6.3442      1.00000
    139      -6.3394      1.00000
    140      -6.3181      1.00000
    141      -6.2853      1.00000
    142      -6.2423      1.00000
    143      -6.1959      1.00000
    144      -6.1836      1.00000
    145      -5.9399      1.00000
    146      -5.9195      1.00000
    147      -5.8868      1.00000
    148      -5.8778      1.00000
    149      -5.8657      1.00000
    150      -5.8371      1.00000
    151      -5.7951      1.00000
    152      -5.7708      1.00000
    153      -5.7408      1.00000
    154      -5.7180      1.00000
    155      -5.6994      1.00000
    156      -5.6874      1.00000
    157      -5.6684      1.00000
    158      -5.6411      1.00000
    159      -5.6229      1.00000
    160      -5.5677      1.00000
    161      -5.5597      1.00000
    162      -5.5492      1.00000
    163      -5.5011      1.00000
    164      -5.4854      1.00000
    165      -5.4683      1.00000
    166      -5.4657      1.00000
    167      -5.4191      1.00000
    168      -5.3961      1.00000
    169      -5.3505      1.00000
    170      -5.3349      1.00000
    171      -5.2891      1.00000
    172      -5.2610      1.00000
    173      -5.2432      1.00000
    174      -5.2327      1.00000
    175      -5.2197      1.00000
    176      -5.2140      1.00000
    177      -5.1931      1.00000
    178      -5.1199      1.00000
    179      -5.1167      1.00000
    180      -5.0599      1.00000
    181      -5.0462      1.00000
    182      -4.9892      1.00000
    183      -4.9495      1.00000
    184      -4.9099      1.00000
    185      -4.8842      1.00000
    186      -4.8589      1.00000
    187      -4.8230      1.00000
    188      -4.7998      1.00000
    189      -4.7247      1.00000
    190      -4.6741      1.00000
    191      -4.6678      1.00000
    192      -4.6226      1.00000
    193      -4.6175      1.00000
    194      -4.6094      1.00000
    195      -4.5833      1.00000
    196      -4.5618      1.00000
    197      -4.5455      1.00000
    198      -4.5160      1.00000
    199      -4.3132      1.00000
    200      -4.2840      1.00000
    201      -4.1627      1.00000
    202      -4.1091      1.00000
    203      -4.0996      1.00000
    204      -4.0373      1.00000
    205      -4.0264      1.00000
    206      -4.0047      1.00000
    207      -3.9748      1.00000
    208      -3.9416      1.00000
    209      -3.9322      1.00000
    210      -3.8857      1.00000
    211      -3.8449      1.00000
    212      -3.4831      1.00000
    213      -3.3985      1.00000
    214      -3.3765      1.00000
    215      -3.3309      1.00000
    216      -3.3025      1.00000
    217      -3.2960      1.00000
    218      -3.0475      1.00000
    219      -3.0068      1.00000
    220      -2.8775      1.00000
    221      -2.6927      1.00000
    222      -2.6464      1.00000
    223      -2.5646      1.00000
    224      -2.5151      1.00000
    225      -2.5038      1.00000
    226      -2.4585      1.00000
    227      -2.4284      1.00000
    228      -2.4153      1.00000
    229      -2.3102      1.00000
    230      -2.2973      1.00000
    231      -2.2169      1.00000
    232      -2.1908      1.00000
    233      -2.1171      1.00000
    234      -2.0986      1.00000
    235      -2.0789      1.00000
    236      -2.0639      1.00000
    237      -2.0543      1.00000
    238      -2.0445      1.00000
    239      -1.9903      1.00000
    240      -1.8613      1.00000
    241      -1.8081      1.00000
    242      -1.7674      1.00000
    243      -1.7590      1.00000
    244      -1.6610      1.00000
    245      -1.6394      1.00000
    246      -1.6236      1.00000
    247      -1.5907      1.00000
    248      -1.5845      1.00000
    249      -1.5600      1.00000
    250      -1.5426      1.00000
    251      -1.4658      1.00000
    252      -1.4336      1.00000
    253      -1.4203      1.00000
    254      -1.3674      1.00000
    255      -1.3416      1.00000
    256      -1.3224      1.00000
    257      -1.2967      1.00000
    258      -1.2825      1.00000
    259      -1.2495      1.00000
    260      -1.2282      1.00000
    261      -1.2147      1.00000
    262      -1.1828      1.00000
    263      -1.1743      1.00000
    264      -1.1535      1.00000
    265      -1.1200      1.00000
    266      -1.1004      1.00000
    267      -1.0600      1.00000
    268      -0.4095      0.00000
    269      -0.3012      0.00000
    270      -0.2214      0.00000
    271      -0.1544      0.00000
    272      -0.1212      0.00000
    273      -0.0916      0.00000
    274       0.1776      0.00000
    275       0.2044      0.00000
    276       0.2301      0.00000
    277       0.2828      0.00000
    278       0.2986      0.00000
    279       0.3206      0.00000
    280       0.3501      0.00000
    281       0.3580      0.00000
    282       0.3998      0.00000
    283       0.4511      0.00000
    284       0.4678      0.00000
    285       0.4703      0.00000
    286       0.5264      0.00000
    287       0.6303      0.00000
    288       0.6635      0.00000
    289       0.6922      0.00000
    290       0.7590      0.00000
    291       0.7765      0.00000
    292       0.7984      0.00000
    293       2.0759      0.00000
    294       2.1400      0.00000
    295       2.1621      0.00000
    296       2.2057      0.00000
    297       2.2434      0.00000
    298       2.2910      0.00000
    299       2.7285      0.00000
    300       2.7737      0.00000
    301       2.8113      0.00000
    302       2.9070      0.00000
    303       2.9415      0.00000
    304       2.9770      0.00000
    305       2.9938      0.00000
    306       3.0822      0.00000
    307       3.1278      0.00000
    308       3.1456      0.00000
    309       3.1622      0.00000
    310       3.1832      0.00000
    311       3.2124      0.00000
    312       3.2390      0.00000
    313       3.4974      0.00000
    314       3.5269      0.00000
    315       3.6370      0.00000
    316       3.6517      0.00000
    317       3.6726      0.00000
    318       3.6784      0.00000
    319       3.7349      0.00000
    320       3.8532      0.00000
    321       4.0724      0.00000
    322       4.1361      0.00000
    323       4.2230      0.00000
    324       4.2496      0.00000
    325       4.3735      0.00000
    326       4.4390      0.00000
    327       4.6282      0.00000
    328       4.6595      0.00000
    329       4.6685      0.00000
    330       4.7100      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5724      1.00000
      2     -24.4839      1.00000
      3     -24.4588      1.00000
      4     -24.4426      1.00000
      5     -24.4016      1.00000
      6     -24.3929      1.00000
      7     -24.3723      1.00000
      8     -24.3528      1.00000
      9     -24.3103      1.00000
     10     -24.2987      1.00000
     11     -24.2885      1.00000
     12     -24.2551      1.00000
     13     -19.4139      1.00000
     14     -19.3928      1.00000
     15     -19.3129      1.00000
     16     -19.2992      1.00000
     17     -19.2755      1.00000
     18     -19.2543      1.00000
     19     -19.2338      1.00000
     20     -19.2087      1.00000
     21     -19.1935      1.00000
     22     -19.1811      1.00000
     23     -19.1715      1.00000
     24     -19.0762      1.00000
     25     -19.0517      1.00000
     26     -18.5683      1.00000
     27     -18.5161      1.00000
     28     -18.4944      1.00000
     29     -18.4795      1.00000
     30     -18.4676      1.00000
     31     -18.4107      1.00000
     32     -16.8770      1.00000
     33     -16.7976      1.00000
     34     -16.7853      1.00000
     35     -16.7650      1.00000
     36     -16.7264      1.00000
     37     -16.7078      1.00000
     38     -16.6883      1.00000
     39     -16.5991      1.00000
     40     -16.5457      1.00000
     41     -16.5367      1.00000
     42     -16.5089      1.00000
     43     -16.5006      1.00000
     44     -16.4794      1.00000
     45     -16.4679      1.00000
     46     -16.3995      1.00000
     47     -16.3952      1.00000
     48     -16.2827      1.00000
     49     -16.2758      1.00000
     50     -15.5577      1.00000
     51     -15.5264      1.00000
     52     -15.5120      1.00000
     53     -15.4919      1.00000
     54     -15.4631      1.00000
     55     -15.4111      1.00000
     56     -14.3039      1.00000
     57     -14.2165      1.00000
     58     -14.1820      1.00000
     59     -14.1612      1.00000
     60     -14.1457      1.00000
     61     -14.1252      1.00000
     62     -12.8062      1.00000
     63     -12.7532      1.00000
     64     -12.7271      1.00000
     65     -12.6818      1.00000
     66     -12.6691      1.00000
     67     -12.5734      1.00000
     68     -11.9079      1.00000
     69     -11.8456      1.00000
     70     -11.8023      1.00000
     71     -11.7797      1.00000
     72     -11.7228      1.00000
     73     -11.6718      1.00000
     74     -11.2788      1.00000
     75     -11.1764      1.00000
     76     -11.1306      1.00000
     77     -11.1161      1.00000
     78     -11.0943      1.00000
     79     -11.0489      1.00000
     80     -11.0405      1.00000
     81     -11.0261      1.00000
     82     -11.0154      1.00000
     83     -10.9508      1.00000
     84     -10.9262      1.00000
     85     -10.8124      1.00000
     86     -10.2640      1.00000
     87     -10.1407      1.00000
     88      -9.9947      1.00000
     89      -9.9175      1.00000
     90      -9.8203      1.00000
     91      -9.7931      1.00000
     92      -9.5847      1.00000
     93      -9.1467      1.00000
     94      -9.0432      1.00000
     95      -9.0345      1.00000
     96      -9.0213      1.00000
     97      -8.9281      1.00000
     98      -8.9059      1.00000
     99      -8.8922      1.00000
    100      -8.8755      1.00000
    101      -8.8552      1.00000
    102      -8.5860      1.00000
    103      -8.5810      1.00000
    104      -8.5168      1.00000
    105      -8.4054      1.00000
    106      -8.3665      1.00000
    107      -8.3152      1.00000
    108      -8.2504      1.00000
    109      -8.0397      1.00000
    110      -8.0166      1.00000
    111      -7.9813      1.00000
    112      -7.9365      1.00000
    113      -7.9317      1.00000
    114      -7.8667      1.00000
    115      -7.8353      1.00000
    116      -7.8077      1.00000
    117      -7.7732      1.00000
    118      -7.7518      1.00000
    119      -7.6931      1.00000
    120      -7.6752      1.00000
    121      -7.6075      1.00000
    122      -7.2929      1.00000
    123      -7.2415      1.00000
    124      -7.1520      1.00000
    125      -7.1157      1.00000
    126      -7.0801      1.00000
    127      -7.0668      1.00000
    128      -6.9442      1.00000
    129      -6.9399      1.00000
    130      -6.8706      1.00000
    131      -6.7037      1.00000
    132      -6.6295      1.00000
    133      -6.5675      1.00000
    134      -6.5450      1.00000
    135      -6.4805      1.00000
    136      -6.4793      1.00000
    137      -6.4273      1.00000
    138      -6.3993      1.00000
    139      -6.3768      1.00000
    140      -6.3464      1.00000
    141      -6.3062      1.00000
    142      -6.2854      1.00000
    143      -6.2267      1.00000
    144      -6.1958      1.00000
    145      -5.9495      1.00000
    146      -5.9227      1.00000
    147      -5.8941      1.00000
    148      -5.8816      1.00000
    149      -5.8485      1.00000
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    189      -4.7561      1.00000
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    193      -4.6047      1.00000
    194      -4.5961      1.00000
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    197      -4.5199      1.00000
    198      -4.4778      1.00000
    199      -4.4166      1.00000
    200      -4.3619      1.00000
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    236      -2.0744      1.00000
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    260      -1.2588      1.00000
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    262      -1.2184      1.00000
    263      -1.1780      1.00000
    264      -1.1621      1.00000
    265      -1.1547      1.00000
    266      -1.1086      1.00000
    267      -1.0637      1.00000
    268      -1.0377      1.00000
    269      -0.3694      0.00000
    270      -0.2947      0.00000
    271      -0.2641      0.00000
    272      -0.1514      0.00000
    273      -0.1320      0.00000
    274      -0.1167      0.00000
    275      -0.0850      0.00000
    276       0.2373      0.00000
    277       0.2569      0.00000
    278       0.2871      0.00000
    279       0.2955      0.00000
    280       0.3567      0.00000
    281       0.3627      0.00000
    282       0.3825      0.00000
    283       0.4323      0.00000
    284       0.4486      0.00000
    285       0.4577      0.00000
    286       0.5728      0.00000
    287       0.6302      0.00000
    288       0.6567      0.00000
    289       0.6684      0.00000
    290       0.7336      0.00000
    291       0.7668      0.00000
    292       0.7725      0.00000
    293       2.0384      0.00000
    294       2.1303      0.00000
    295       2.1522      0.00000
    296       2.1876      0.00000
    297       2.2415      0.00000
    298       2.2790      0.00000
    299       2.7019      0.00000
    300       2.7414      0.00000
    301       2.7854      0.00000
    302       2.8672      0.00000
    303       2.8962      0.00000
    304       2.9430      0.00000
    305       3.0254      0.00000
    306       3.0681      0.00000
    307       3.1274      0.00000
    308       3.1493      0.00000
    309       3.1608      0.00000
    310       3.2046      0.00000
    311       3.2579      0.00000
    312       3.4419      0.00000
    313       3.4943      0.00000
    314       3.5497      0.00000
    315       3.6511      0.00000
    316       3.7018      0.00000
    317       3.7219      0.00000
    318       3.7827      0.00000
    319       3.7949      0.00000
    320       3.8722      0.00000
    321       3.8838      0.00000
    322       3.9647      0.00000
    323       4.0353      0.00000
    324       4.2026      0.00000
    325       4.2881      0.00000
    326       4.3678      0.00000
    327       4.4077      0.00000
    328       4.5955      0.00000
    329       4.6626      0.00000
    330       4.6912      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.5720      1.00000
      2     -24.4850      1.00000
      3     -24.4568      1.00000
      4     -24.4454      1.00000
      5     -24.3993      1.00000
      6     -24.3961      1.00000
      7     -24.3687      1.00000
      8     -24.3537      1.00000
      9     -24.3087      1.00000
     10     -24.2989      1.00000
     11     -24.2903      1.00000
     12     -24.2550      1.00000
     13     -19.4132      1.00000
     14     -19.3927      1.00000
     15     -19.3099      1.00000
     16     -19.2990      1.00000
     17     -19.2808      1.00000
     18     -19.2651      1.00000
     19     -19.2327      1.00000
     20     -19.2138      1.00000
     21     -19.1918      1.00000
     22     -19.1785      1.00000
     23     -19.1450      1.00000
     24     -19.0895      1.00000
     25     -19.0519      1.00000
     26     -18.5645      1.00000
     27     -18.5135      1.00000
     28     -18.4922      1.00000
     29     -18.4808      1.00000
     30     -18.4781      1.00000
     31     -18.4100      1.00000
     32     -16.8731      1.00000
     33     -16.8182      1.00000
     34     -16.7910      1.00000
     35     -16.7619      1.00000
     36     -16.7393      1.00000
     37     -16.6938      1.00000
     38     -16.6448      1.00000
     39     -16.5992      1.00000
     40     -16.5655      1.00000
     41     -16.5548      1.00000
     42     -16.5123      1.00000
     43     -16.4808      1.00000
     44     -16.4724      1.00000
     45     -16.4182      1.00000
     46     -16.4081      1.00000
     47     -16.3892      1.00000
     48     -16.3446      1.00000
     49     -16.2724      1.00000
     50     -15.5565      1.00000
     51     -15.5295      1.00000
     52     -15.5028      1.00000
     53     -15.4908      1.00000
     54     -15.4799      1.00000
     55     -15.4078      1.00000
     56     -14.2914      1.00000
     57     -14.2003      1.00000
     58     -14.1832      1.00000
     59     -14.1732      1.00000
     60     -14.1507      1.00000
     61     -14.1223      1.00000
     62     -12.7833      1.00000
     63     -12.7581      1.00000
     64     -12.7074      1.00000
     65     -12.6982      1.00000
     66     -12.6632      1.00000
     67     -12.6209      1.00000
     68     -11.9083      1.00000
     69     -11.8336      1.00000
     70     -11.8141      1.00000
     71     -11.7768      1.00000
     72     -11.7369      1.00000
     73     -11.6697      1.00000
     74     -11.2766      1.00000
     75     -11.1415      1.00000
     76     -11.1258      1.00000
     77     -11.1074      1.00000
     78     -11.0791      1.00000
     79     -11.0659      1.00000
     80     -11.0393      1.00000
     81     -10.9943      1.00000
     82     -10.9875      1.00000
     83     -10.9700      1.00000
     84     -10.9131      1.00000
     85     -10.8753      1.00000
     86     -10.1892      1.00000
     87     -10.1483      1.00000
     88     -10.0735      1.00000
     89     -10.0105      1.00000
     90      -9.8912      1.00000
     91      -9.8009      1.00000
     92      -9.2405      1.00000
     93      -9.1619      1.00000
     94      -9.0981      1.00000
     95      -9.0613      1.00000
     96      -9.0308      1.00000
     97      -9.0193      1.00000
     98      -8.9574      1.00000
     99      -8.8821      1.00000
    100      -8.8186      1.00000
    101      -8.7893      1.00000
    102      -8.6596      1.00000
    103      -8.6569      1.00000
    104      -8.5085      1.00000
    105      -8.3961      1.00000
    106      -8.3250      1.00000
    107      -8.2620      1.00000
    108      -8.2296      1.00000
    109      -8.1282      1.00000
    110      -7.9995      1.00000
    111      -7.9822      1.00000
    112      -7.9457      1.00000
    113      -7.9306      1.00000
    114      -7.8747      1.00000
    115      -7.8134      1.00000
    116      -7.7985      1.00000
    117      -7.7650      1.00000
    118      -7.7295      1.00000
    119      -7.7058      1.00000
    120      -7.6889      1.00000
    121      -7.6273      1.00000
    122      -7.2830      1.00000
    123      -7.1684      1.00000
    124      -7.1306      1.00000
    125      -7.1253      1.00000
    126      -7.0857      1.00000
    127      -7.0558      1.00000
    128      -7.0066      1.00000
    129      -6.9300      1.00000
    130      -6.7859      1.00000
    131      -6.7638      1.00000
    132      -6.6597      1.00000
    133      -6.5988      1.00000
    134      -6.5572      1.00000
    135      -6.4958      1.00000
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    138      -6.4029      1.00000
    139      -6.3704      1.00000
    140      -6.3308      1.00000
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    142      -6.2703      1.00000
    143      -6.2381      1.00000
    144      -6.1846      1.00000
    145      -5.9633      1.00000
    146      -5.9262      1.00000
    147      -5.9044      1.00000
    148      -5.8724      1.00000
    149      -5.8534      1.00000
    150      -5.8209      1.00000
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    175      -5.2189      1.00000
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    178      -5.1593      1.00000
    179      -5.1028      1.00000
    180      -5.0579      1.00000
    181      -5.0217      1.00000
    182      -4.9823      1.00000
    183      -4.9680      1.00000
    184      -4.9433      1.00000
    185      -4.8887      1.00000
    186      -4.8766      1.00000
    187      -4.8532      1.00000
    188      -4.7795      1.00000
    189      -4.7061      1.00000
    190      -4.7034      1.00000
    191      -4.6922      1.00000
    192      -4.6267      1.00000
    193      -4.6124      1.00000
    194      -4.5920      1.00000
    195      -4.5519      1.00000
    196      -4.5368      1.00000
    197      -4.5222      1.00000
    198      -4.5000      1.00000
    199      -4.4431      1.00000
    200      -4.3549      1.00000
    201      -4.1848      1.00000
    202      -4.1078      1.00000
    203      -4.0895      1.00000
    204      -4.0454      1.00000
    205      -4.0362      1.00000
    206      -4.0195      1.00000
    207      -3.9803      1.00000
    208      -3.9674      1.00000
    209      -3.9312      1.00000
    210      -3.8934      1.00000
    211      -3.6902      1.00000
    212      -3.5627      1.00000
    213      -3.4385      1.00000
    214      -3.3620      1.00000
    215      -3.3110      1.00000
    216      -3.2174      1.00000
    217      -3.2058      1.00000
    218      -3.1111      1.00000
    219      -3.0113      1.00000
    220      -2.9278      1.00000
    221      -2.7478      1.00000
    222      -2.7013      1.00000
    223      -2.6500      1.00000
    224      -2.6123      1.00000
    225      -2.5382      1.00000
    226      -2.4756      1.00000
    227      -2.4260      1.00000
    228      -2.4019      1.00000
    229      -2.3452      1.00000
    230      -2.3165      1.00000
    231      -2.2976      1.00000
    232      -2.2479      1.00000
    233      -2.1831      1.00000
    234      -2.1702      1.00000
    235      -2.0935      1.00000
    236      -2.0697      1.00000
    237      -2.0515      1.00000
    238      -2.0310      1.00000
    239      -2.0225      1.00000
    240      -1.9972      1.00000
    241      -1.9509      1.00000
    242      -1.8542      1.00000
    243      -1.8292      1.00000
    244      -1.7987      1.00000
    245      -1.7445      1.00000
    246      -1.6356      1.00000
    247      -1.6139      1.00000
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    250      -1.5687      1.00000
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    255      -1.3626      1.00000
    256      -1.3549      1.00000
    257      -1.3281      1.00000
    258      -1.3192      1.00000
    259      -1.2781      1.00000
    260      -1.2696      1.00000
    261      -1.2377      1.00000
    262      -1.2104      1.00000
    263      -1.1974      1.00000
    264      -1.1776      1.00000
    265      -1.1542      1.00000
    266      -1.1062      1.00000
    267      -1.0845      1.00000
    268      -1.0565      1.00000
    269      -0.3502      0.00000
    270      -0.3050      0.00000
    271      -0.2798      0.00000
    272      -0.1547      0.00000
    273      -0.1230      0.00000
    274      -0.1039      0.00000
    275      -0.1011      0.00000
    276       0.2495      0.00000
    277       0.2760      0.00000
    278       0.2933      0.00000
    279       0.3024      0.00000
    280       0.3209      0.00000
    281       0.3628      0.00000
    282       0.3922      0.00000
    283       0.4207      0.00000
    284       0.4549      0.00000
    285       0.4610      0.00000
    286       0.5689      0.00000
    287       0.6258      0.00000
    288       0.6651      0.00000
    289       0.6699      0.00000
    290       0.7086      0.00000
    291       0.7622      0.00000
    292       0.7862      0.00000
    293       2.0572      0.00000
    294       2.1325      0.00000
    295       2.1636      0.00000
    296       2.1907      0.00000
    297       2.2126      0.00000
    298       2.2773      0.00000
    299       2.6994      0.00000
    300       2.8042      0.00000
    301       2.8275      0.00000
    302       2.8767      0.00000
    303       2.9129      0.00000
    304       2.9550      0.00000
    305       3.0119      0.00000
    306       3.0899      0.00000
    307       3.1091      0.00000
    308       3.1483      0.00000
    309       3.1558      0.00000
    310       3.1797      0.00000
    311       3.1928      0.00000
    312       3.2599      0.00000
    313       3.4687      0.00000
    314       3.4730      0.00000
    315       3.5129      0.00000
    316       3.5885      0.00000
    317       3.7558      0.00000
    318       3.8094      0.00000
    319       3.8640      0.00000
    320       3.9167      0.00000
    321       4.0620      0.00000
    322       4.1694      0.00000
    323       4.1785      0.00000
    324       4.2235      0.00000
    325       4.3214      0.00000
    326       4.3306      0.00000
    327       4.3970      0.00000
    328       4.5792      0.00000
    329       4.6427      0.00000
    330       4.7360      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.5721      1.00000
      2     -24.4849      1.00000
      3     -24.4563      1.00000
      4     -24.4460      1.00000
      5     -24.3998      1.00000
      6     -24.3949      1.00000
      7     -24.3709      1.00000
      8     -24.3517      1.00000
      9     -24.3101      1.00000
     10     -24.2970      1.00000
     11     -24.2913      1.00000
     12     -24.2550      1.00000
     13     -19.4128      1.00000
     14     -19.3936      1.00000
     15     -19.3125      1.00000
     16     -19.2937      1.00000
     17     -19.2815      1.00000
     18     -19.2576      1.00000
     19     -19.2480      1.00000
     20     -19.2086      1.00000
     21     -19.1968      1.00000
     22     -19.1726      1.00000
     23     -19.1393      1.00000
     24     -19.0973      1.00000
     25     -19.0496      1.00000
     26     -18.5648      1.00000
     27     -18.5120      1.00000
     28     -18.4913      1.00000
     29     -18.4864      1.00000
     30     -18.4753      1.00000
     31     -18.4094      1.00000
     32     -16.8648      1.00000
     33     -16.8128      1.00000
     34     -16.7952      1.00000
     35     -16.7770      1.00000
     36     -16.7457      1.00000
     37     -16.6844      1.00000
     38     -16.6352      1.00000
     39     -16.5981      1.00000
     40     -16.5819      1.00000
     41     -16.5534      1.00000
     42     -16.5149      1.00000
     43     -16.4747      1.00000
     44     -16.4667      1.00000
     45     -16.4252      1.00000
     46     -16.4071      1.00000
     47     -16.3884      1.00000
     48     -16.3360      1.00000
     49     -16.2778      1.00000
     50     -15.5562      1.00000
     51     -15.5265      1.00000
     52     -15.5016      1.00000
     53     -15.4996      1.00000
     54     -15.4763      1.00000
     55     -15.4072      1.00000
     56     -14.2927      1.00000
     57     -14.1970      1.00000
     58     -14.1864      1.00000
     59     -14.1698      1.00000
     60     -14.1505      1.00000
     61     -14.1246      1.00000
     62     -12.8006      1.00000
     63     -12.7320      1.00000
     64     -12.7146      1.00000
     65     -12.6995      1.00000
     66     -12.6606      1.00000
     67     -12.6239      1.00000
     68     -11.8990      1.00000
     69     -11.8662      1.00000
     70     -11.7928      1.00000
     71     -11.7738      1.00000
     72     -11.7363      1.00000
     73     -11.6711      1.00000
     74     -11.2419      1.00000
     75     -11.2039      1.00000
     76     -11.1172      1.00000
     77     -11.0910      1.00000
     78     -11.0828      1.00000
     79     -11.0696      1.00000
     80     -11.0366      1.00000
     81     -10.9935      1.00000
     82     -10.9876      1.00000
     83     -10.9638      1.00000
     84     -10.9096      1.00000
     85     -10.8795      1.00000
     86     -10.2065      1.00000
     87     -10.1049      1.00000
     88     -10.0605      1.00000
     89     -10.0505      1.00000
     90      -9.8761      1.00000
     91      -9.8161      1.00000
     92      -9.2651      1.00000
     93      -9.1332      1.00000
     94      -9.1022      1.00000
     95      -9.0802      1.00000
     96      -9.0221      1.00000
     97      -9.0039      1.00000
     98      -8.9520      1.00000
     99      -8.8806      1.00000
    100      -8.8208      1.00000
    101      -8.7769      1.00000
    102      -8.6751      1.00000
    103      -8.6655      1.00000
    104      -8.5046      1.00000
    105      -8.3922      1.00000
    106      -8.3374      1.00000
    107      -8.2538      1.00000
    108      -8.2288      1.00000
    109      -8.1283      1.00000
    110      -8.0126      1.00000
    111      -7.9690      1.00000
    112      -7.9461      1.00000
    113      -7.9316      1.00000
    114      -7.8684      1.00000
    115      -7.8208      1.00000
    116      -7.7993      1.00000
    117      -7.7569      1.00000
    118      -7.7247      1.00000
    119      -7.7167      1.00000
    120      -7.6872      1.00000
    121      -7.6273      1.00000
    122      -7.2813      1.00000
    123      -7.2045      1.00000
    124      -7.1408      1.00000
    125      -7.1103      1.00000
    126      -7.0687      1.00000
    127      -7.0625      1.00000
    128      -7.0032      1.00000
    129      -6.9151      1.00000
    130      -6.8013      1.00000
    131      -6.7469      1.00000
    132      -6.6508      1.00000
    133      -6.5755      1.00000
    134      -6.5428      1.00000
    135      -6.5011      1.00000
    136      -6.4628      1.00000
    137      -6.4335      1.00000
    138      -6.4314      1.00000
    139      -6.3850      1.00000
    140      -6.3254      1.00000
    141      -6.3164      1.00000
    142      -6.2746      1.00000
    143      -6.2199      1.00000
    144      -6.2015      1.00000
    145      -5.9379      1.00000
    146      -5.9356      1.00000
    147      -5.9226      1.00000
    148      -5.8829      1.00000
    149      -5.8547      1.00000
    150      -5.8418      1.00000
    151      -5.7950      1.00000
    152      -5.7613      1.00000
    153      -5.7400      1.00000
    154      -5.7322      1.00000
    155      -5.7224      1.00000
    156      -5.7164      1.00000
    157      -5.6685      1.00000
    158      -5.6567      1.00000
    159      -5.6249      1.00000
    160      -5.5982      1.00000
    161      -5.5611      1.00000
    162      -5.5361      1.00000
    163      -5.5178      1.00000
    164      -5.5067      1.00000
    165      -5.4863      1.00000
    166      -5.4564      1.00000
    167      -5.4360      1.00000
    168      -5.3926      1.00000
    169      -5.3827      1.00000
    170      -5.3590      1.00000
    171      -5.3490      1.00000
    172      -5.3346      1.00000
    173      -5.2784      1.00000
    174      -5.2420      1.00000
    175      -5.2323      1.00000
    176      -5.2163      1.00000
    177      -5.1661      1.00000
    178      -5.1303      1.00000
    179      -5.0895      1.00000
    180      -5.0609      1.00000
    181      -5.0367      1.00000
    182      -4.9927      1.00000
    183      -4.9791      1.00000
    184      -4.9144      1.00000
    185      -4.9080      1.00000
    186      -4.8788      1.00000
    187      -4.8490      1.00000
    188      -4.7857      1.00000
    189      -4.7210      1.00000
    190      -4.7021      1.00000
    191      -4.6832      1.00000
    192      -4.6331      1.00000
    193      -4.6166      1.00000
    194      -4.5706      1.00000
    195      -4.5546      1.00000
    196      -4.5434      1.00000
    197      -4.5167      1.00000
    198      -4.4768      1.00000
    199      -4.4329      1.00000
    200      -4.3846      1.00000
    201      -4.1481      1.00000
    202      -4.1458      1.00000
    203      -4.0953      1.00000
    204      -4.0444      1.00000
    205      -4.0294      1.00000
    206      -4.0054      1.00000
    207      -3.9851      1.00000
    208      -3.9760      1.00000
    209      -3.9342      1.00000
    210      -3.8889      1.00000
    211      -3.6893      1.00000
    212      -3.5393      1.00000
    213      -3.4564      1.00000
    214      -3.3588      1.00000
    215      -3.3388      1.00000
    216      -3.2500      1.00000
    217      -3.1597      1.00000
    218      -3.0961      1.00000
    219      -3.0104      1.00000
    220      -2.9419      1.00000
    221      -2.7407      1.00000
    222      -2.6878      1.00000
    223      -2.6608      1.00000
    224      -2.6135      1.00000
    225      -2.5458      1.00000
    226      -2.4856      1.00000
    227      -2.4071      1.00000
    228      -2.4043      1.00000
    229      -2.3574      1.00000
    230      -2.3141      1.00000
    231      -2.2984      1.00000
    232      -2.2327      1.00000
    233      -2.1834      1.00000
    234      -2.1724      1.00000
    235      -2.0964      1.00000
    236      -2.0692      1.00000
    237      -2.0527      1.00000
    238      -2.0498      1.00000
    239      -2.0218      1.00000
    240      -1.9987      1.00000
    241      -1.9159      1.00000
    242      -1.8681      1.00000
    243      -1.8354      1.00000
    244      -1.7920      1.00000
    245      -1.7490      1.00000
    246      -1.6370      1.00000
    247      -1.6156      1.00000
    248      -1.5956      1.00000
    249      -1.5831      1.00000
    250      -1.5654      1.00000
    251      -1.5576      1.00000
    252      -1.4436      1.00000
    253      -1.4078      1.00000
    254      -1.3774      1.00000
    255      -1.3564      1.00000
    256      -1.3429      1.00000
    257      -1.3354      1.00000
    258      -1.3267      1.00000
    259      -1.2965      1.00000
    260      -1.2638      1.00000
    261      -1.2441      1.00000
    262      -1.2366      1.00000
    263      -1.1835      1.00000
    264      -1.1702      1.00000
    265      -1.1530      1.00000
    266      -1.1034      1.00000
    267      -1.0929      1.00000
    268      -1.0461      1.00000
    269      -0.3521      0.00000
    270      -0.3081      0.00000
    271      -0.2757      0.00000
    272      -0.1559      0.00000
    273      -0.1226      0.00000
    274      -0.1083      0.00000
    275      -0.0942      0.00000
    276       0.2476      0.00000
    277       0.2766      0.00000
    278       0.2871      0.00000
    279       0.3091      0.00000
    280       0.3244      0.00000
    281       0.3671      0.00000
    282       0.3918      0.00000
    283       0.4216      0.00000
    284       0.4472      0.00000
    285       0.4556      0.00000
    286       0.5741      0.00000
    287       0.6331      0.00000
    288       0.6549      0.00000
    289       0.6776      0.00000
    290       0.7088      0.00000
    291       0.7577      0.00000
    292       0.7860      0.00000
    293       2.0555      0.00000
    294       2.1156      0.00000
    295       2.1763      0.00000
    296       2.1910      0.00000
    297       2.2093      0.00000
    298       2.2873      0.00000
    299       2.7083      0.00000
    300       2.7808      0.00000
    301       2.8300      0.00000
    302       2.9022      0.00000
    303       2.9168      0.00000
    304       2.9413      0.00000
    305       3.0086      0.00000
    306       3.0745      0.00000
    307       3.1238      0.00000
    308       3.1496      0.00000
    309       3.1525      0.00000
    310       3.1818      0.00000
    311       3.1858      0.00000
    312       3.2585      0.00000
    313       3.4321      0.00000
    314       3.4857      0.00000
    315       3.5382      0.00000
    316       3.5962      0.00000
    317       3.7466      0.00000
    318       3.7973      0.00000
    319       3.8415      0.00000
    320       3.9318      0.00000
    321       4.1165      0.00000
    322       4.1691      0.00000
    323       4.1730      0.00000
    324       4.2018      0.00000
    325       4.3062      0.00000
    326       4.3248      0.00000
    327       4.4492      0.00000
    328       4.5647      0.00000
    329       4.6675      0.00000
    330       4.7106      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.5722      1.00000
      2     -24.4844      1.00000
      3     -24.4564      1.00000
      4     -24.4464      1.00000
      5     -24.4006      1.00000
      6     -24.3944      1.00000
      7     -24.3690      1.00000
      8     -24.3507      1.00000
      9     -24.3139      1.00000
     10     -24.2996      1.00000
     11     -24.2882      1.00000
     12     -24.2540      1.00000
     13     -19.4144      1.00000
     14     -19.3904      1.00000
     15     -19.3075      1.00000
     16     -19.3014      1.00000
     17     -19.2759      1.00000
     18     -19.2607      1.00000
     19     -19.2463      1.00000
     20     -19.2085      1.00000
     21     -19.2012      1.00000
     22     -19.1760      1.00000
     23     -19.1343      1.00000
     24     -19.0983      1.00000
     25     -19.0504      1.00000
     26     -18.5666      1.00000
     27     -18.5118      1.00000
     28     -18.5016      1.00000
     29     -18.4807      1.00000
     30     -18.4670      1.00000
     31     -18.4078      1.00000
     32     -16.8870      1.00000
     33     -16.8196      1.00000
     34     -16.8039      1.00000
     35     -16.7802      1.00000
     36     -16.7712      1.00000
     37     -16.6486      1.00000
     38     -16.5926      1.00000
     39     -16.5741      1.00000
     40     -16.5516      1.00000
     41     -16.5431      1.00000
     42     -16.5280      1.00000
     43     -16.5096      1.00000
     44     -16.4580      1.00000
     45     -16.4383      1.00000
     46     -16.4167      1.00000
     47     -16.4118      1.00000
     48     -16.3322      1.00000
     49     -16.2780      1.00000
     50     -15.5571      1.00000
     51     -15.5277      1.00000
     52     -15.5084      1.00000
     53     -15.4950      1.00000
     54     -15.4656      1.00000
     55     -15.4042      1.00000
     56     -14.3012      1.00000
     57     -14.2037      1.00000
     58     -14.2008      1.00000
     59     -14.1641      1.00000
     60     -14.1472      1.00000
     61     -14.1183      1.00000
     62     -12.8094      1.00000
     63     -12.7455      1.00000
     64     -12.6999      1.00000
     65     -12.6821      1.00000
     66     -12.6412      1.00000
     67     -12.6328      1.00000
     68     -11.9192      1.00000
     69     -11.8183      1.00000
     70     -11.7862      1.00000
     71     -11.7784      1.00000
     72     -11.7230      1.00000
     73     -11.6729      1.00000
     74     -11.3978      1.00000
     75     -11.1578      1.00000
     76     -11.1327      1.00000
     77     -11.0903      1.00000
     78     -11.0777      1.00000
     79     -11.0602      1.00000
     80     -11.0270      1.00000
     81     -10.9838      1.00000
     82     -10.9591      1.00000
     83     -10.9503      1.00000
     84     -10.9089      1.00000
     85     -10.8943      1.00000
     86     -10.2189      1.00000
     87     -10.1195      1.00000
     88     -10.0962      1.00000
     89     -10.0374      1.00000
     90      -9.8371      1.00000
     91      -9.7383      1.00000
     92      -9.2671      1.00000
     93      -9.1389      1.00000
     94      -9.1155      1.00000
     95      -9.1087      1.00000
     96      -9.0349      1.00000
     97      -9.0066      1.00000
     98      -8.9799      1.00000
     99      -8.8273      1.00000
    100      -8.8036      1.00000
    101      -8.7784      1.00000
    102      -8.6778      1.00000
    103      -8.6677      1.00000
    104      -8.5558      1.00000
    105      -8.5292      1.00000
    106      -8.2532      1.00000
    107      -8.2127      1.00000
    108      -8.1881      1.00000
    109      -8.1293      1.00000
    110      -8.0109      1.00000
    111      -7.9722      1.00000
    112      -7.9445      1.00000
    113      -7.9331      1.00000
    114      -7.8624      1.00000
    115      -7.8387      1.00000
    116      -7.8072      1.00000
    117      -7.7841      1.00000
    118      -7.7198      1.00000
    119      -7.6949      1.00000
    120      -7.6701      1.00000
    121      -7.6274      1.00000
    122      -7.2603      1.00000
    123      -7.1994      1.00000
    124      -7.1529      1.00000
    125      -7.1289      1.00000
    126      -7.0831      1.00000
    127      -7.0127      1.00000
    128      -6.8825      1.00000
    129      -6.8588      1.00000
    130      -6.8501      1.00000
    131      -6.7510      1.00000
    132      -6.7119      1.00000
    133      -6.6957      1.00000
    134      -6.6061      1.00000
    135      -6.5141      1.00000
    136      -6.4871      1.00000
    137      -6.4259      1.00000
    138      -6.4054      1.00000
    139      -6.3672      1.00000
    140      -6.3174      1.00000
    141      -6.2931      1.00000
    142      -6.2511      1.00000
    143      -6.2370      1.00000
    144      -6.1838      1.00000
    145      -5.9480      1.00000
    146      -5.9295      1.00000
    147      -5.9132      1.00000
    148      -5.8858      1.00000
    149      -5.8784      1.00000
    150      -5.8444      1.00000
    151      -5.8032      1.00000
    152      -5.7777      1.00000
    153      -5.7625      1.00000
    154      -5.7596      1.00000
    155      -5.7104      1.00000
    156      -5.6837      1.00000
    157      -5.6586      1.00000
    158      -5.6382      1.00000
    159      -5.6234      1.00000
    160      -5.5745      1.00000
    161      -5.5621      1.00000
    162      -5.5554      1.00000
    163      -5.5165      1.00000
    164      -5.5093      1.00000
    165      -5.5025      1.00000
    166      -5.4779      1.00000
    167      -5.4347      1.00000
    168      -5.4212      1.00000
    169      -5.3618      1.00000
    170      -5.3278      1.00000
    171      -5.2938      1.00000
    172      -5.2718      1.00000
    173      -5.2528      1.00000
    174      -5.2338      1.00000
    175      -5.2240      1.00000
    176      -5.2096      1.00000
    177      -5.1950      1.00000
    178      -5.1287      1.00000
    179      -5.1164      1.00000
    180      -5.0876      1.00000
    181      -5.0502      1.00000
    182      -4.9876      1.00000
    183      -4.9732      1.00000
    184      -4.9260      1.00000
    185      -4.8817      1.00000
    186      -4.8733      1.00000
    187      -4.8431      1.00000
    188      -4.8117      1.00000
    189      -4.7362      1.00000
    190      -4.6882      1.00000
    191      -4.6708      1.00000
    192      -4.6316      1.00000
    193      -4.6270      1.00000
    194      -4.6041      1.00000
    195      -4.5853      1.00000
    196      -4.5578      1.00000
    197      -4.5464      1.00000
    198      -4.5196      1.00000
    199      -4.3199      1.00000
    200      -4.2851      1.00000
    201      -4.1728      1.00000
    202      -4.1192      1.00000
    203      -4.0937      1.00000
    204      -4.0572      1.00000
    205      -4.0356      1.00000
    206      -4.0005      1.00000
    207      -3.9764      1.00000
    208      -3.9404      1.00000
    209      -3.9356      1.00000
    210      -3.8936      1.00000
    211      -3.8492      1.00000
    212      -3.5012      1.00000
    213      -3.4027      1.00000
    214      -3.3861      1.00000
    215      -3.3403      1.00000
    216      -3.3091      1.00000
    217      -3.2913      1.00000
    218      -3.0747      1.00000
    219      -3.0136      1.00000
    220      -2.9115      1.00000
    221      -2.7335      1.00000
    222      -2.6875      1.00000
    223      -2.5759      1.00000
    224      -2.5365      1.00000
    225      -2.5113      1.00000
    226      -2.4914      1.00000
    227      -2.4436      1.00000
    228      -2.3951      1.00000
    229      -2.3294      1.00000
    230      -2.3121      1.00000
    231      -2.3023      1.00000
    232      -2.2278      1.00000
    233      -2.1880      1.00000
    234      -2.1468      1.00000
    235      -2.1169      1.00000
    236      -2.0932      1.00000
    237      -2.0681      1.00000
    238      -2.0535      1.00000
    239      -2.0418      1.00000
    240      -1.9803      1.00000
    241      -1.9317      1.00000
    242      -1.8657      1.00000
    243      -1.8303      1.00000
    244      -1.8003      1.00000
    245      -1.7315      1.00000
    246      -1.6773      1.00000
    247      -1.6213      1.00000
    248      -1.5892      1.00000
    249      -1.5846      1.00000
    250      -1.5700      1.00000
    251      -1.5646      1.00000
    252      -1.4463      1.00000
    253      -1.3977      1.00000
    254      -1.3811      1.00000
    255      -1.3589      1.00000
    256      -1.3480      1.00000
    257      -1.3411      1.00000
    258      -1.3155      1.00000
    259      -1.2936      1.00000
    260      -1.2546      1.00000
    261      -1.2326      1.00000
    262      -1.2058      1.00000
    263      -1.1974      1.00000
    264      -1.1577      1.00000
    265      -1.1495      1.00000
    266      -1.1294      1.00000
    267      -1.0965      1.00000
    268      -1.0539      1.00000
    269      -0.3566      0.00000
    270      -0.3265      0.00000
    271      -0.2547      0.00000
    272      -0.1709      0.00000
    273      -0.1270      0.00000
    274      -0.0912      0.00000
    275      -0.0903      0.00000
    276       0.2401      0.00000
    277       0.2594      0.00000
    278       0.2869      0.00000
    279       0.3100      0.00000
    280       0.3406      0.00000
    281       0.3665      0.00000
    282       0.3832      0.00000
    283       0.4444      0.00000
    284       0.4538      0.00000
    285       0.4664      0.00000
    286       0.5286      0.00000
    287       0.6153      0.00000
    288       0.6434      0.00000
    289       0.6620      0.00000
    290       0.7542      0.00000
    291       0.7644      0.00000
    292       0.7875      0.00000
    293       2.0471      0.00000
    294       2.1177      0.00000
    295       2.1606      0.00000
    296       2.2051      0.00000
    297       2.2490      0.00000
    298       2.2798      0.00000
    299       2.7194      0.00000
    300       2.7404      0.00000
    301       2.8023      0.00000
    302       2.9128      0.00000
    303       2.9405      0.00000
    304       2.9612      0.00000
    305       3.0082      0.00000
    306       3.0778      0.00000
    307       3.1221      0.00000
    308       3.1327      0.00000
    309       3.1563      0.00000
    310       3.1737      0.00000
    311       3.2116      0.00000
    312       3.2508      0.00000
    313       3.4746      0.00000
    314       3.5348      0.00000
    315       3.6356      0.00000
    316       3.6490      0.00000
    317       3.6600      0.00000
    318       3.6652      0.00000
    319       3.7402      0.00000
    320       3.8674      0.00000
    321       4.0230      0.00000
    322       4.0836      0.00000
    323       4.1214      0.00000
    324       4.2819      0.00000
    325       4.3705      0.00000
    326       4.4217      0.00000
    327       4.6163      0.00000
    328       4.6354      0.00000
    329       4.6593      0.00000
    330       4.6950      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  16.423  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.423  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  -7.029  -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 -12.771  -0.039   0.047
  0.010   0.012  -0.025  -9.682  -0.008  -0.039 -12.677  -0.013
  0.016   0.020   0.031  -0.008  -9.712   0.047  -0.013 -12.724
 pseudopotential strength for first ion, spin component:           2
 13.682  16.425  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.425  19.719  -0.000   0.004   0.006  -0.001   0.012   0.019
 -0.000  -0.000  -7.069  -0.018   0.021  -9.745  -0.028   0.032
  0.003   0.004  -0.018  -7.027  -0.007  -0.028  -9.680  -0.012
  0.005   0.006   0.021  -0.007  -7.052   0.032  -0.012  -9.719
 -0.001  -0.001  -9.745  -0.028   0.032 -12.774  -0.043   0.050
  0.010   0.012  -0.028  -9.680  -0.012  -0.043 -12.673  -0.018
  0.016   0.019   0.032  -0.012  -9.719   0.050  -0.018 -12.735
 total augmentation occupancy for first ion, spin component:           1
  7.211  -3.480   0.122  -0.691  -1.200  -0.088   0.225   0.451
 -3.480   1.961  -0.126   0.580   1.024   0.080  -0.151  -0.325
  0.122  -0.126   2.663   0.270  -0.185  -0.618  -0.122   0.129
 -0.691   0.580   0.270   2.278   0.208  -0.122  -0.375  -0.068
 -1.200   1.024  -0.185   0.208   2.561   0.128  -0.068  -0.527
 -0.088   0.080  -0.618  -0.122   0.128   0.163   0.037  -0.049
  0.225  -0.151  -0.122  -0.375  -0.068   0.037   0.078   0.019
  0.451  -0.325   0.129  -0.068  -0.527  -0.049   0.019   0.131
 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   2.623   0.000   3.863
  2        1.240   2.627   0.000   3.867
  3        1.240   2.626   0.000   3.866
  4        1.239   2.626   0.000   3.865
  5        1.240   2.626   0.000   3.866
  6        1.240   2.626   0.000   3.865
  7        1.240   2.624   0.000   3.863
  8        1.240   2.627   0.000   3.867
  9        1.240   2.625   0.000   3.864
 10        1.240   2.626   0.000   3.866
 11        1.240   2.627   0.000   3.867
 12        1.238   2.625   0.000   3.864
 13        1.260   2.574   0.000   3.834
 14        1.260   2.578   0.000   3.838
 15        1.260   2.576   0.000   3.836
 16        1.260   2.577   0.000   3.837
 17        1.260   2.576   0.000   3.836
 18        1.259   2.584   0.000   3.844
 19        1.240   2.626   0.000   3.866
 20        1.239   2.626   0.000   3.865
 21        1.239   2.622   0.000   3.861
 22        1.239   2.628   0.000   3.867
 23        1.240   2.624   0.000   3.864
 24        1.240   2.629   0.000   3.870
 25        1.240   2.624   0.000   3.864
 26        1.239   2.626   0.000   3.865
 27        1.240   2.626   0.000   3.865
 28        1.242   2.627   0.000   3.869
 29        1.240   2.622   0.000   3.862
 30        1.240   2.627   0.000   3.867
 31        1.260   2.577   0.000   3.837
 32        1.252   2.580   0.000   3.831
 33        1.260   2.576   0.000   3.836
 34        1.259   2.585   0.000   3.845
 35        1.260   2.576   0.000   3.836
 36        1.260   2.577   0.000   3.837
 37        0.864   1.779   0.000   2.643
 38        0.865   1.782   0.000   2.647
 39        0.865   1.782   0.000   2.646
 40        0.864   1.780   0.000   2.644
 41        0.865   1.781   0.000   2.645
 42        0.864   1.781   0.000   2.645
 43        0.864   1.781   0.000   2.645
 44        0.864   1.780   0.000   2.645
 45        0.864   1.780   0.000   2.644
 46        0.865   1.782   0.000   2.646
 47        0.865   1.782   0.000   2.647
 48        0.864   1.783   0.000   2.647
 49        0.860   1.788   0.000   2.648
 50        0.861   1.790   0.000   2.651
 51        0.860   1.788   0.000   2.648
 52        0.861   1.789   0.000   2.650
 53        0.861   1.790   0.000   2.651
 54        0.861   1.789   0.000   2.649
 55        0.865   1.782   0.000   2.646
 56        0.864   1.783   0.000   2.647
 57        0.863   1.777   0.000   2.640
 58        0.864   1.781   0.000   2.645
 59        0.864   1.781   0.000   2.645
 60        0.864   1.780   0.000   2.644
 61        0.864   1.781   0.000   2.645
 62        0.864   1.778   0.000   2.642
 63        0.865   1.781   0.000   2.645
 64        0.864   1.780   0.000   2.643
 65        0.864   1.779   0.000   2.643
 66        0.865   1.782   0.000   2.647
 67        0.861   1.789   0.000   2.651
 68        0.861   1.787   0.000   2.648
 69        0.861   1.791   0.000   2.652
 70        0.862   1.784   0.000   2.645
 71        0.861   1.788   0.000   2.649
 72        0.861   1.785   0.000   2.646
 73        0.385   0.540   7.337   8.262
 74        0.387   0.545   7.340   8.273
 75        0.387   0.544   7.340   8.271
 76        0.393   0.558   7.343   8.294
 77        0.386   0.541   7.337   8.265
 78        0.387   0.543   7.339   8.269
 79        0.386   0.542   7.338   8.265
 80        0.394   0.560   7.342   8.296
 81        0.384   0.537   7.335   8.256
 82        0.388   0.546   7.340   8.273
 83        0.386   0.542   7.338   8.265
 84        0.423   0.658   7.294   8.374
 85        1.600   3.510   0.000   5.110
 86        1.600   3.509   0.000   5.109
 87        1.600   3.510   0.000   5.110
 88        1.600   3.510   0.000   5.110
 89        1.600   3.509   0.000   5.109
 90        1.603   3.499   0.000   5.103
 91        1.600   3.508   0.000   5.108
 92        1.604   3.497   0.000   5.101
 93        1.600   3.510   0.000   5.110
 94        1.600   3.510   0.000   5.110
 95        1.600   3.509   0.000   5.109
 96        1.600   3.509   0.000   5.109
 97        0.635   0.049   0.000   0.684
 98        0.635   0.049   0.000   0.684
 99        0.635   0.049   0.000   0.683
100        0.635   0.049   0.000   0.683
101        0.635   0.049   0.000   0.684
102        0.635   0.049   0.000   0.684
103        0.635   0.049   0.000   0.684
104        0.635   0.049   0.000   0.683
105        0.635   0.049   0.000   0.684
106        0.632   0.049   0.000   0.681
107        0.635   0.049   0.000   0.683
108        0.630   0.049   0.000   0.680
109        0.633   0.119   0.000   0.752
110        1.572   3.473   0.000   5.046
------------------------------------------------
tot      109.646 211.069  88.024 408.739
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.003   0.000  -0.005
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.002   0.000   0.004
  4        0.002   0.003   0.000   0.005
  5        0.002   0.002   0.000   0.004
  6        0.002   0.002   0.000   0.004
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.004   0.000  -0.006
  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   0.006
 13       -0.022  -0.056   0.000  -0.077
 14       -0.022  -0.058   0.000  -0.080
 15        0.022   0.054   0.000   0.075
 16        0.022   0.053   0.000   0.075
 17       -0.022  -0.058   0.000  -0.080
 18       -0.022  -0.058   0.000  -0.080
 19        0.002   0.003   0.000   0.004
 20        0.001   0.005   0.000   0.006
 21       -0.002  -0.003   0.000  -0.005
 22       -0.002  -0.004   0.000  -0.006
 23       -0.002  -0.002   0.000  -0.004
 24       -0.000   0.002   0.000   0.002
 25        0.002   0.002   0.000   0.004
 26        0.002   0.003   0.000   0.005
 27       -0.002  -0.003   0.000  -0.004
 28       -0.000   0.003   0.000   0.003
 29       -0.002  -0.003   0.000  -0.004
 30       -0.002  -0.003   0.000  -0.004
 31        0.022   0.058   0.000   0.080
 32        0.001   0.008   0.000   0.009
 33       -0.022  -0.054   0.000  -0.076
 34       -0.021  -0.054   0.000  -0.076
 35        0.022   0.058   0.000   0.079
 36        0.022   0.057   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   0.003
 43       -0.001  -0.002   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.001
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48       -0.000   0.000   0.000  -0.000
 49       -0.000   0.001   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51        0.000  -0.002   0.000  -0.002
 52        0.000  -0.003   0.000  -0.003
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.001
 55        0.001   0.002   0.000   0.002
 56       -0.000   0.000   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  -0.003
 60       -0.001  -0.002   0.000  -0.003
 61        0.001   0.002   0.000   0.003
 62        0.001   0.002   0.000   0.003
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.001   0.000  -0.002
 65       -0.001  -0.001   0.000  -0.002
 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   0.002   0.000   0.002
 70       -0.000   0.002   0.000   0.002
 71       -0.000   0.000   0.000   0.000
 72       -0.000  -0.001   0.000  -0.001
 73        0.011   0.027   0.921   0.959
 74        0.011   0.027   0.917   0.954
 75       -0.011  -0.027  -0.920  -0.958
 76       -0.011  -0.027  -0.887  -0.925
 77       -0.011  -0.027  -0.925  -0.962
 78       -0.011  -0.027  -0.921  -0.958
 79       -0.011  -0.026  -0.923  -0.960
 80       -0.011  -0.027  -0.885  -0.923
 81        0.011   0.026   0.928   0.965
 82        0.011   0.027   0.917   0.954
 83        0.011   0.027   0.921   0.958
 84        0.000  -0.001   0.061   0.061
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.001   0.000   0.001
 89       -0.000   0.000   0.000   0.000
 90       -0.000  -0.001   0.000  -0.001
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.002   0.000  -0.002
 93       -0.000  -0.001   0.000  -0.001
 94        0.000   0.000   0.000   0.001
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000  -0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000   0.000
100        0.000  -0.000   0.000   0.000
101        0.000  -0.000   0.000   0.000
102        0.000  -0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104       -0.000   0.000   0.000  -0.000
105       -0.000   0.000   0.000  -0.000
106       -0.000   0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108        0.000  -0.000   0.000   0.000
109        0.000  -0.000   0.000  -0.000
110       -0.000  -0.005   0.000  -0.005
------------------------------------------------
tot       -0.032  -0.079  -0.796  -0.907
 
    FORLOC:  cpu time    0.0614: real time    0.0620
    FORNL :  cpu time   16.4599: real time   16.5009
    STRESS:  cpu time   19.4668: real time   19.5069
    FORCOR:  cpu time    0.3831: real time    0.3831
    OFIELD:  cpu time    0.0012: real time    0.0012

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

         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)  -10.59880

 E6    (eV) :    -7.1171
 E8    (eV) :    -3.4817
 % E8        : 32.85
    FORVDW:  cpu time    0.6833: real time    0.6852

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   505.99743   505.99743   505.99743
  Ewald   38892.49477 -7873.63808 -7705.46657    63.75884   -93.67507  -176.44263
  Hartree 44844.92633  2974.11463  3241.13801    70.72159  -184.46791  -138.32514
  E(xc)   -2243.67999 -2254.18249 -2254.48291    -0.07660     0.27783    -0.12516
  Local  -92151.05469 -3733.07572 -4179.27743  -141.08170   288.38498   311.18092
  n-local   275.77634   272.75960   268.93486     0.16286     3.39822     0.09027
  augment  1640.81839  1680.13906  1683.65821     0.68046    -3.21180    -0.15020
  Kinetic  8243.72059  8430.65671  8441.96039     5.66455   -10.53407     4.14876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.77764    -4.81766    -4.82156    -0.01234     0.00500     0.01770
  -------------------------------------------------------------------------------------
  Total       0.22152    -2.04653    -2.35958    -0.18234     0.17718     0.39452
  in kB       0.13444    -1.24208    -1.43207    -0.11067     0.10754     0.23944
  external pressure =       -0.85 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
 -----------------------------------------------------------------------------------------------
   -.973E+02 0.251E+03 -.618E+02   0.118E+03 -.253E+03 0.747E+02   -.211E+02 0.189E+01 -.130E+02
   0.910E+02 -.256E+03 0.640E+02   -.112E+03 0.258E+03 -.771E+02   0.208E+02 -.211E+01 0.131E+02
   -.935E+02 -.716E+02 0.248E+03   0.114E+03 0.614E+02 -.256E+03   -.210E+02 0.102E+02 0.829E+01
   0.804E+02 0.677E+02 -.260E+03   -.101E+03 -.575E+02 0.269E+03   0.207E+02 -.103E+02 -.837E+01
   -.996E+02 -.176E+03 -.184E+03   0.121E+03 0.188E+03 0.180E+03   -.211E+02 -.120E+02 0.482E+01
   0.986E+02 0.180E+03 0.189E+03   -.119E+03 -.192E+03 -.184E+03   0.209E+02 0.124E+02 -.470E+01
   0.950E+02 0.181E+03 -.186E+03   -.116E+03 -.194E+03 0.181E+03   0.209E+02 0.125E+02 0.476E+01
   -.110E+03 -.190E+03 0.191E+03   0.131E+03 0.202E+03 -.186E+03   -.213E+02 -.120E+02 -.439E+01
   0.914E+02 -.250E+03 -.659E+02   -.112E+03 0.252E+03 0.790E+02   0.210E+02 -.191E+01 -.131E+02
   -.988E+02 0.251E+03 0.584E+02   0.120E+03 -.254E+03 -.714E+02   -.210E+02 0.212E+01 0.130E+02
   0.942E+02 0.717E+02 0.252E+03   -.115E+03 -.614E+02 -.260E+03   0.209E+02 -.103E+02 0.834E+01
   -.949E+02 -.926E+02 -.256E+03   0.116E+03 0.829E+02 0.264E+03   -.211E+02 0.978E+01 -.799E+01
   -.288E+01 0.260E+02 0.125E+02   0.291E+01 -.713E+00 0.208E+01   -.238E-01 -.253E+02 -.147E+02
   0.718E+00 -.259E+02 -.136E+02   -.707E+00 0.660E+00 -.989E+00   -.105E-01 0.253E+02 0.146E+02
   -.266E+00 -.220E+02 0.135E+02   0.221E+00 -.330E+01 0.918E+00   0.435E-01 0.254E+02 -.145E+02
   -.872E+01 0.202E+02 -.198E+02   0.873E+01 0.510E+01 0.526E+01   -.117E-01 -.254E+02 0.146E+02
   0.221E+01 0.980E+00 -.271E+02   -.213E+01 -.113E+01 -.201E+01   -.736E-01 0.148E+00 0.292E+02
   -.251E+02 -.267E+02 0.219E+02   0.256E+02 0.268E+02 0.721E+01   -.448E+00 -.106E+00 -.292E+02
   -.898E+02 0.252E+03 -.594E+02   0.111E+03 -.254E+03 0.725E+02   -.210E+02 0.204E+01 -.131E+02
   0.929E+02 -.268E+03 0.471E+02   -.114E+03 0.270E+03 -.595E+02   0.211E+02 -.209E+01 0.124E+02
   -.924E+02 -.671E+02 0.245E+03   0.113E+03 0.570E+02 -.253E+03   -.209E+02 0.101E+02 0.842E+01
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 -----------------------------------------------------------------------------------------------
   -.306E+02 -.131E+02 -.777E+01   -.441E-12 0.000E+00 0.796E-12   0.306E+02 0.131E+02 0.777E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.98212      1.87848      1.66739        -0.001179      0.000403     -0.000034
      1.59094      5.12170     10.45442         0.000569     -0.000192      0.000900
      3.55934      4.59135      0.80503        -0.000618      0.000044     -0.000456
     -0.98738      2.43064     11.35144        -0.001827     -0.001076     -0.003450
     -1.60472      3.98692      3.57884        -0.000215      0.004258      0.000155
      4.17038      3.00971      8.56663        -0.000078     -0.001152     -0.000100
      4.17501      2.99176      3.57395        -0.000691      0.000748     -0.000201
     -1.59695      4.02667      8.56765        -0.000421      0.004969     -0.000374
      1.58814      5.09237      1.68389        -0.001618     -0.000314     -0.003067
      0.97867      1.92003     10.46896        -0.000164     -0.000267     -0.001903
      6.75676      2.41692      0.80041        -0.000193      0.000015      0.000656
     -4.18665      4.58610     11.30873        -0.000730     -0.000995      0.001898
     -0.00657      2.76449      1.60050        -0.000923      0.000235     -0.000916
      2.57386      4.23166     10.53072         0.000529     -0.000177     -0.000296
      2.57362      4.20445      1.60702        -0.000694      0.000934     -0.001279
     -0.00313      2.81035     10.54307        -0.001213      0.000328     -0.002413
      5.15889      3.50205      2.84076        -0.000484     -0.000304      0.000150
     -2.58572      3.53876      9.30614        -0.001103      0.005170     -0.002050
      8.72308      1.90897      1.68429         0.000459      0.000092      0.000533
      9.32909      5.08405     10.45066         0.001452      0.000506     -0.001842
     11.31238      4.59982      0.79777        -0.001039     -0.000408      0.000003
      6.74692      2.43705     11.34676         0.000461      0.000458      0.000438
      6.13988      4.01774      3.57360         0.001154     -0.003021      0.000222
     11.91858      3.05009      8.58034         0.000029      0.005364     -0.000299
     11.91292      2.99196      3.58482         0.000714      0.001108     -0.001362
      6.13281      4.03581      8.56564         0.001948     -0.003098      0.000661
      9.34231      5.10664      1.67609        -0.000671      0.000873      0.000939
      8.72411      1.95619     10.48970         0.000679     -0.000817      0.001910
     14.50124      2.38246      0.79939        -0.000438      0.000517     -0.000964
      3.55582      4.61324     11.33877         0.000487      0.000074     -0.000706
      7.73958      2.79816      1.60893         0.000189      0.000260      0.000550
     10.31805      4.19290     10.50906         0.000314     -0.000647     -0.000160
     10.32674      4.21796      1.60234        -0.001070     -0.000290      0.000916
      7.73679      2.82995     10.55280         0.001315      0.000049      0.002089
     12.90281      3.48485      2.84849         0.001044      0.002468     -0.000711
      5.15093      3.52386      9.29968         0.000929     -0.001259      0.000416
      0.63368      0.82032      0.85289        -0.001020     -0.000231      0.000089
      1.93639      6.18022     11.26753         0.000605     -0.001030      0.000656
      3.21217      5.82708      0.30207        -0.001756     -0.001756     -0.000607
     -0.64367      1.19459     11.85910        -0.000526      0.000097     -0.003017
     -1.95424      3.82434      4.90285        -0.001969      0.002766     -0.000557
      4.51724      3.18396      7.24288        -0.000033     -0.001289     -0.003382
     -1.95075      3.84571      7.24645        -0.001122      0.002558     -0.000474
      4.51897      3.17526      4.89735         0.001597     -0.000395     -0.003041
      1.93626      6.15598      0.87705        -0.002431      0.001045     -0.003547
      0.63052      0.86212     11.28246         0.000242     -0.002263     -0.000411
      7.10406      1.18371      0.29217        -0.000024     -0.000649      0.000218
     -4.53652      5.81538     11.82194         0.001276     -0.000009      0.002103
     -1.28471     13.65284      0.57065        -0.000914     -0.000516      0.001015
      1.27238      7.37602     11.53880        -0.000249      0.000009      0.001209
      1.27420      7.35455      0.60797        -0.001567     -0.002917     -0.002791
      1.29442     -0.33357     11.55422         0.000066      0.000779     -0.001426
     -1.28229      4.18466      6.07020        -0.001987      0.004548      0.000290
      3.85540      2.81718      6.07100         0.000446     -0.000052      0.003308
      8.37726      0.85107      0.87063         0.000445     -0.000918      0.000200
      9.68151      6.14259     11.25808        -0.001839      0.003876     -0.000542
     10.96871      5.83944      0.29120        -0.000754     -0.001893      0.000686
      7.10026      1.20245     11.84935        -0.000618     -0.001697      0.001224
      5.79082      3.84579      4.89676         0.002674     -0.002238      0.002802
     12.26138      3.19943      7.25307        -0.000368      0.001917      0.000236
      5.78858      3.85480      7.24213         0.000581     -0.002488      0.002308
     12.25854      3.17487      4.90918        -0.000407      0.000633      0.000951
      9.69101      6.16669      0.86615        -0.000974      0.002664     -0.000094
      8.38047      0.88027     11.27837        -0.001675      0.001684     -0.000194
     14.84931      1.14901      0.28643        -0.000400      0.001164      0.000588
      3.20918      5.84744     11.84630        -0.000013     -0.000429     -0.000362
      9.04111     -0.34475      0.59922         0.000473      0.000464      0.000490
      9.01414      7.33693     11.53929         0.000730     -0.001566     -0.002276
      9.02023      7.35810      0.59420         0.003131      0.000188     -0.000080
      9.04766     -0.31736     11.54232         0.001734     -0.002239     -0.001493
      6.45150      4.21467      6.06884         0.001968     -0.003763     -0.002685
     11.58935      2.83248      6.08566         0.000518     -0.000353     -0.001758
      2.57915      2.49550      2.58539        -0.000480      0.000044     -0.000429
     -0.00265      4.51097      9.54805         0.001525      0.000332      0.000457
      5.15883      3.50383      0.87218        -0.000567     -0.000573     -0.000264
     -2.58405      3.52297     11.27391        -0.000383      0.000780     -0.000871
     -0.00849      4.46972      2.59129         0.000361      0.001092      0.000363
      2.57460      2.52355      9.55153         0.000525     -0.000338     -0.000540
     10.31817      2.51417      2.59765         0.000406      0.002037      0.000178
      7.72896      4.52369      9.54664         0.000122     -0.001198      0.000886
     12.90471      3.49068      0.87538         0.000318      0.001032      0.001095
      5.15027      3.52375     11.26970        -0.000338     -0.000013     -0.000940
      7.74104      4.50265      2.58963        -0.000724      0.001108      0.000524
     10.32477      2.51714      9.54108        -0.000468     -0.003099     -0.000214
      1.28179      3.47103      4.14448        -0.000575      0.003391      0.001368
      1.28408      3.51064      7.99314        -0.001074      0.000625     -0.000373
      3.87402      1.65270      0.94888        -0.000564     -0.000066     -0.000680
     -1.29349      5.36711     11.18625        -0.000435      0.000144      0.001064
     14.20048      5.32869      0.95791         0.000107      0.001607     -0.001541
     -3.87858      1.71826     11.23099        -0.000736      0.000542     -0.005578
      9.02914      3.51743      4.14918         0.000743     -0.001984      0.000463
      9.02346      3.59790      8.00468        -0.001126     -0.009013      0.001776
     11.60736      1.65272      0.95959         0.000266      0.000766      0.000188
      6.43714      5.37231     11.18530         0.000244      0.000475     -0.000595
      6.44788      5.35074      0.95126        -0.000875      0.000548     -0.000352
      3.86442      1.67686     11.19034         0.001618     -0.000253     -0.000496
     -0.31786     13.40475      0.99926         0.000618      0.001539      0.001749
      0.31132      7.62911     11.10004        -0.000569     -0.000270      0.000908
      0.31244      7.60548      1.04693        -0.002557     -0.001069     -0.003973
      2.25799     -0.58380     11.11927         0.000151      0.000172     -0.000822
     -0.31111      4.67144      6.06408        -0.002865      0.004440     -0.000545
      2.89493      2.30946      6.07226        -0.000116      0.000225      0.000624
     10.00190     -0.59760      1.03858         0.000799      0.000081      0.000180
      8.04723      7.58537     11.11107        -0.001605      0.001357     -0.000757
      8.05379      7.60108      1.02672         0.000588      0.001268      0.001448
      9.99481     -0.56286     11.07111        -0.000952     -0.001300      0.000350
      7.41074      4.72486      6.06697         0.002675     -0.003967     -0.000412
     10.63103      2.32026      6.10934         0.001112     -0.002074     -0.001262
     11.19176      0.64286      8.44788         0.009392     -0.013348      0.024095
     10.26683      0.90562      8.61041         0.002695      0.004401      0.003442
 -----------------------------------------------------------------------------------
    total drift:                                0.000520     -0.000265      0.000508


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -793.02702855 eV

  energy  without entropy=     -793.02702855  energy(sigma->0) =     -793.02702855
 


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


    POTLOK:  cpu time    0.3952: real time    0.3952


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


 stress matrix after NEB project (eV)
      0.22152     -0.18234      0.39452
     -0.18234     -2.04653      0.17718
      0.39452      0.17718     -2.35958
  FORCES: max atom, RMS     0.029102    0.003918
  FORCE total and by dimension    0.041094    0.024095
  Stress total and by dimension    3.200866    2.359581
 writing wavefunctions
     LOOP+:  cpu time  122.5940: real time  123.2933
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        1.240   2.623   0.000   3.863
  2        1.240   2.627   0.000   3.867
  3        1.240   2.626   0.000   3.866
  4        1.239   2.626   0.000   3.865
  5        1.240   2.626   0.000   3.866
  6        1.240   2.626   0.000   3.865
  7        1.240   2.624   0.000   3.863
  8        1.240   2.627   0.000   3.867
  9        1.240   2.625   0.000   3.864
 10        1.240   2.626   0.000   3.866
 11        1.240   2.627   0.000   3.867
 12        1.238   2.625   0.000   3.864
 13        1.260   2.574   0.000   3.834
 14        1.260   2.578   0.000   3.838
 15        1.260   2.576   0.000   3.836
 16        1.260   2.577   0.000   3.837
 17        1.260   2.576   0.000   3.836
 18        1.259   2.584   0.000   3.844
 19        1.240   2.626   0.000   3.866
 20        1.239   2.626   0.000   3.865
 21        1.239   2.622   0.000   3.861
 22        1.239   2.628   0.000   3.867
 23        1.240   2.624   0.000   3.864
 24        1.240   2.629   0.000   3.870
 25        1.240   2.624   0.000   3.864
 26        1.239   2.626   0.000   3.865
 27        1.240   2.626   0.000   3.865
 28        1.242   2.627   0.000   3.869
 29        1.240   2.622   0.000   3.862
 30        1.240   2.627   0.000   3.867
 31        1.260   2.577   0.000   3.837
 32        1.252   2.580   0.000   3.831
 33        1.260   2.576   0.000   3.836
 34        1.259   2.585   0.000   3.845
 35        1.260   2.576   0.000   3.836
 36        1.260   2.577   0.000   3.837
 37        0.864   1.779   0.000   2.643
 38        0.865   1.782   0.000   2.647
 39        0.865   1.782   0.000   2.646
 40        0.864   1.780   0.000   2.644
 41        0.865   1.781   0.000   2.645
 42        0.864   1.781   0.000   2.645
 43        0.864   1.781   0.000   2.645
 44        0.864   1.780   0.000   2.645
 45        0.864   1.780   0.000   2.644
 46        0.865   1.782   0.000   2.646
 47        0.865   1.782   0.000   2.647
 48        0.864   1.783   0.000   2.647
 49        0.860   1.788   0.000   2.648
 50        0.861   1.790   0.000   2.651
 51        0.860   1.788   0.000   2.648
 52        0.861   1.789   0.000   2.650
 53        0.861   1.790   0.000   2.651
 54        0.861   1.789   0.000   2.649
 55        0.865   1.782   0.000   2.646
 56        0.864   1.783   0.000   2.647
 57        0.863   1.777   0.000   2.640
 58        0.864   1.781   0.000   2.645
 59        0.864   1.781   0.000   2.645
 60        0.864   1.780   0.000   2.644
 61        0.864   1.781   0.000   2.645
 62        0.864   1.778   0.000   2.642
 63        0.865   1.781   0.000   2.645
 64        0.864   1.780   0.000   2.643
 65        0.864   1.779   0.000   2.643
 66        0.865   1.782   0.000   2.647
 67        0.861   1.789   0.000   2.651
 68        0.861   1.787   0.000   2.648
 69        0.861   1.791   0.000   2.652
 70        0.862   1.784   0.000   2.645
 71        0.861   1.788   0.000   2.649
 72        0.861   1.785   0.000   2.646
 73        0.385   0.540   7.337   8.262
 74        0.387   0.545   7.340   8.273
 75        0.387   0.544   7.340   8.271
 76        0.393   0.558   7.343   8.294
 77        0.386   0.541   7.337   8.265
 78        0.387   0.543   7.339   8.269
 79        0.386   0.542   7.338   8.265
 80        0.394   0.560   7.342   8.296
 81        0.384   0.537   7.335   8.256
 82        0.388   0.546   7.340   8.273
 83        0.386   0.542   7.338   8.265
 84        0.423   0.658   7.294   8.374
 85        1.600   3.510   0.000   5.110
 86        1.600   3.509   0.000   5.109
 87        1.600   3.510   0.000   5.110
 88        1.600   3.510   0.000   5.110
 89        1.600   3.509   0.000   5.109
 90        1.603   3.499   0.000   5.103
 91        1.600   3.508   0.000   5.108
 92        1.604   3.497   0.000   5.101
 93        1.600   3.510   0.000   5.110
 94        1.600   3.510   0.000   5.110
 95        1.600   3.509   0.000   5.109
 96        1.600   3.509   0.000   5.109
 97        0.635   0.049   0.000   0.684
 98        0.635   0.049   0.000   0.684
 99        0.635   0.049   0.000   0.683
100        0.635   0.049   0.000   0.683
101        0.635   0.049   0.000   0.684
102        0.635   0.049   0.000   0.684
103        0.635   0.049   0.000   0.684
104        0.635   0.049   0.000   0.683
105        0.635   0.049   0.000   0.684
106        0.632   0.049   0.000   0.681
107        0.635   0.049   0.000   0.683
108        0.630   0.049   0.000   0.680
109        0.633   0.119   0.000   0.752
110        1.572   3.473   0.000   5.046
------------------------------------------------
tot      109.646 211.069  88.024 408.739
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.003   0.000  -0.005
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.002   0.000   0.004
  4        0.002   0.003   0.000   0.005
  5        0.002   0.002   0.000   0.004
  6        0.002   0.002   0.000   0.004
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.004   0.000  -0.006
  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   0.006
 13       -0.022  -0.056   0.000  -0.077
 14       -0.022  -0.058   0.000  -0.080
 15        0.022   0.054   0.000   0.075
 16        0.022   0.053   0.000   0.075
 17       -0.022  -0.058   0.000  -0.080
 18       -0.022  -0.058   0.000  -0.080
 19        0.002   0.003   0.000   0.004
 20        0.001   0.005   0.000   0.006
 21       -0.002  -0.003   0.000  -0.005
 22       -0.002  -0.004   0.000  -0.006
 23       -0.002  -0.002   0.000  -0.004
 24       -0.000   0.002   0.000   0.002
 25        0.002   0.002   0.000   0.004
 26        0.002   0.003   0.000   0.005
 27       -0.002  -0.003   0.000  -0.004
 28       -0.000   0.003   0.000   0.003
 29       -0.002  -0.003   0.000  -0.004
 30       -0.002  -0.003   0.000  -0.004
 31        0.022   0.058   0.000   0.080
 32        0.001   0.008   0.000   0.009
 33       -0.022  -0.054   0.000  -0.076
 34       -0.021  -0.054   0.000  -0.076
 35        0.022   0.058   0.000   0.079
 36        0.022   0.057   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   0.003
 43       -0.001  -0.002   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.001
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48       -0.000   0.000   0.000  -0.000
 49       -0.000   0.001   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51        0.000  -0.002   0.000  -0.002
 52        0.000  -0.003   0.000  -0.003
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.001
 55        0.001   0.002   0.000   0.002
 56       -0.000   0.000   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  -0.003
 60       -0.001  -0.002   0.000  -0.003
 61        0.001   0.002   0.000   0.003
 62        0.001   0.002   0.000   0.003
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.001   0.000  -0.002
 65       -0.001  -0.001   0.000  -0.002
 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   0.002   0.000   0.002
 70       -0.000   0.002   0.000   0.002
 71       -0.000   0.000   0.000   0.000
 72       -0.000  -0.001   0.000  -0.001
 73        0.011   0.027   0.921   0.959
 74        0.011   0.027   0.917   0.954
 75       -0.011  -0.027  -0.920  -0.958
 76       -0.011  -0.027  -0.887  -0.925
 77       -0.011  -0.027  -0.925  -0.962
 78       -0.011  -0.027  -0.921  -0.958
 79       -0.011  -0.026  -0.923  -0.960
 80       -0.011  -0.027  -0.885  -0.923
 81        0.011   0.026   0.928   0.965
 82        0.011   0.027   0.917   0.954
 83        0.011   0.027   0.921   0.958
 84        0.000  -0.001   0.061   0.061
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88        0.000   0.001   0.000   0.001
 89       -0.000   0.000   0.000   0.000
 90       -0.000  -0.001   0.000  -0.001
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.002   0.000  -0.002
 93       -0.000  -0.001   0.000  -0.001
 94        0.000   0.000   0.000   0.001
 95       -0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000  -0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000   0.000
100        0.000  -0.000   0.000   0.000
101        0.000  -0.000   0.000   0.000
102        0.000  -0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104       -0.000   0.000   0.000  -0.000
105       -0.000   0.000   0.000  -0.000
106       -0.000   0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108        0.000  -0.000   0.000   0.000
109        0.000  -0.000   0.000  -0.000
110       -0.000  -0.005   0.000  -0.005
------------------------------------------------
tot       -0.032  -0.079  -0.796  -0.907
 

 total amount of memory used by VASP on root node   195005. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37190. kBytes
   fftplans  :       8691. kBytes
   grid      :      27039. kBytes
   one-center:        342. kBytes
   wavefun   :      91743. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      208.799
                            User time (sec):      205.999
                          System time (sec):        2.799
                         Elapsed time (sec):      212.553
  
                   Maximum memory used (kb):      435964.
                   Average memory used (kb):           0.
  
                          Minor page faults:        83853
                          Major page faults:           10
                 Voluntary context switches:         6837
