 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.18  17:24:57
 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR:  N  C Co Cl  H  O                       
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.120  0.202  0.137-  13 1.33  37 1.38  73 1.94
   2  0.380  0.795  0.861-  14 1.33  38 1.38  74 1.93
   3  0.301  0.360  0.065-  15 1.33  39 1.38  75 1.93
   4  0.201  0.641  0.936-  16 1.33  40 1.38  76 1.94
   5  0.018  0.432  0.295-  35 1.33  41 1.38  77 1.94
   6  0.482  0.567  0.705-  36 1.33  42 1.38  78 1.94
   7  0.378  0.360  0.294-  17 1.33  44 1.38  73 1.94
   8  0.123  0.639  0.706-  18 1.33  43 1.38  74 1.93
   9  0.199  0.432  0.138-  15 1.33  45 1.38  77 1.94
  10  0.302  0.567  0.862-  16 1.33  46 1.38  78 1.93
  11  0.482  0.205  0.066-  31 1.33  47 1.38  75 1.93
  12  0.018  0.791  0.930-  32 1.33  48 1.38  76 1.92
  13  0.066  0.263  0.131-   1 1.33  29 1.33  77 1.97
  14  0.434  0.735  0.867-   2 1.33  30 1.33  78 1.97
  15  0.249  0.365  0.131-   9 1.33   3 1.33  73 1.97
  16  0.251  0.634  0.869-  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  0.068  0.633  0.767-  24 1.32   8 1.33  76 1.97
  19  0.621  0.206  0.140-  31 1.33  55 1.38  79 1.94
  20  0.878  0.791  0.862-  32 1.33  56 1.38  80 1.92
  21  0.802  0.362  0.067-  33 1.33  57 1.38  81 1.94
  22  0.697  0.639  0.933-  34 1.33  58 1.38  82 1.93
  23  0.517  0.434  0.294-  17 1.33  59 1.38  83 1.94
  24  0.984  0.568  0.706-  18 1.32  60 1.37  84 1.96
  25  0.879  0.362  0.296-  35 1.33  62 1.38  79 1.94
  26  0.620  0.641  0.705-  36 1.33  61 1.38  80 1.94
  27  0.698  0.434  0.139-  33 1.33  63 1.38  83 1.94
  28  0.800  0.568  0.861-  34 1.32  64 1.37  84 1.96
  29  0.981  0.202  0.066-  13 1.33  65 1.38  81 1.95
  30  0.518  0.795  0.934-  14 1.33  66 1.38  82 1.93
  31  0.566  0.266  0.133-  11 1.33  19 1.33  83 1.97
  32  0.933  0.731  0.865-  20 1.33  12 1.33  84 2.07
  33  0.750  0.367  0.133-  27 1.33  21 1.33  79 1.97
  34  0.748  0.633  0.866-  28 1.32  22 1.33  80 1.97
  35  0.933  0.366  0.235-   5 1.33  25 1.33  81 1.97
  36  0.566  0.634  0.766-   6 1.33  26 1.33  82 1.97
  37  0.068  0.093  0.070-   1 1.38  49 1.39  65 1.44
  38  0.431  0.904  0.928-   2 1.38  50 1.39  66 1.44
  39  0.284  0.427  0.024-   3 1.38  52 1.39  45 1.44
  40  0.218  0.574  0.977-   4 1.38  51 1.40  46 1.44
  41  0.021  0.475  0.404-   5 1.38  53 1.40  62 1.44
  42  0.479  0.525  0.596-   6 1.38  54 1.40  61 1.44
  43  0.071  0.572  0.597-   8 1.38  53 1.40  60 1.44
  44  0.430  0.428  0.403-   7 1.38  54 1.40  59 1.44
  45  0.218  0.475  0.072-   9 1.38  51 1.39  39 1.44
  46  0.284  0.525  0.929-  10 1.38  52 1.40  40 1.44
  47  0.479  0.097  0.025-  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  0.092  0.997  0.046-  97 1.09  37 1.39  48 1.40
  50  0.408  0.000  0.950-  98 1.09  38 1.39  47 1.39
  51  0.184  0.551  0.051-  99 1.09  45 1.39  40 1.40
  52  0.318  0.451  0.951- 100 1.09  39 1.39  46 1.40
  53  0.093  0.549  0.500- 101 1.09  43 1.40  41 1.40
  54  0.407  0.451  0.500- 102 1.09  44 1.40  42 1.40
  55  0.569  0.097  0.072-  19 1.38  67 1.39  47 1.44
  56  0.930  0.900  0.927-  20 1.38  68 1.40  48 1.44
  57  0.783  0.429  0.024-  21 1.38  70 1.40  63 1.44
  58  0.716  0.572  0.975-  22 1.38  69 1.39  64 1.44
  59  0.520  0.476  0.403-  23 1.38  71 1.39  44 1.44
  60  0.980  0.526  0.597-  24 1.37  72 1.40  43 1.44
  61  0.568  0.574  0.596-  26 1.38  71 1.40  42 1.44
  62  0.931  0.429  0.404-  25 1.38  72 1.40  41 1.44
  63  0.717  0.476  0.072-  27 1.38  69 1.40  57 1.44
  64  0.782  0.525  0.928-  28 1.37  70 1.40  58 1.44
  65  0.978  0.093  0.023-  29 1.38  68 1.39  37 1.44
  66  0.521  0.904  0.976-  30 1.38  67 1.39  38 1.44
  67  0.592  0.000  0.050- 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  0.550  0.049- 105 1.09  58 1.39  63 1.40
  70  0.818  0.452  0.950- 106 1.09  57 1.40  64 1.40
  71  0.590  0.551  0.499- 107 1.09  59 1.39  61 1.40
  72  0.908  0.452  0.501- 108 1.09  62 1.40  60 1.40
  73  0.249  0.284  0.212-   7 1.94   1 1.94  15 1.97  85 2.25  87 2.25
  74  0.251  0.714  0.786-   8 1.93   2 1.93  16 1.97  88 2.25  86 2.25
  75  0.393  0.285  0.072-  11 1.93   3 1.93  17 1.97  95 2.25  87 2.25
  76  0.109  0.716  0.929-  12 1.92   4 1.94  18 1.97  90 2.21  88 2.26
  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  0.573  0.786-  10 1.93   6 1.94  14 1.97  96 2.25  86 2.25
  79  0.750  0.287  0.215-  19 1.94  25 1.94  33 1.97  91 2.25  93 2.25
  80  0.749  0.716  0.786-  20 1.92  26 1.94  34 1.97  92 2.20  94 2.26
  81  0.893  0.285  0.072-  21 1.94  29 1.95  35 1.97  89 2.25  93 2.25
  82  0.606  0.714  0.928-  22 1.93  30 1.93  36 1.97  94 2.25  96 2.25
  83  0.607  0.428  0.214-  27 1.94  23 1.94  31 1.97  91 2.25  95 2.25
  84  0.890  0.561  0.780- 109 1.64  28 1.96  24 1.96  32 2.07  90 2.54  92 2.55
  85  0.210  0.418  0.341-  77 2.25  73 2.25
  86  0.290  0.579  0.658-  74 2.25  78 2.25
  87  0.290  0.156  0.078-  73 2.25  75 2.25
  88  0.211  0.843  0.919-  74 2.25  76 2.26
  89  1.000  0.419  0.078-  81 2.25  77 2.25
  90  0.011  0.599  0.950-  76 2.21  84 2.54
  91  0.710  0.422  0.342-  83 2.25  79 2.25
  92  0.789  0.601  0.649-  80 2.20  84 2.55
  93  0.789  0.158  0.080-  81 2.25  79 2.25
  94  0.711  0.843  0.924-  82 2.25  80 2.26
  95  0.500  0.421  0.079-  83 2.25  75 2.25
  96  0.500  0.579  0.921-  78 2.25  82 2.25
  97  0.160  0.997  0.081-  49 1.09
  98  0.340  0.000  0.914-  50 1.09
  99  0.135  0.587  0.088-  51 1.09
 100  0.368  0.414  0.914-  52 1.09
 101  0.161  0.584  0.499-  53 1.09
 102  0.340  0.414  0.501-  54 1.09
 103  0.660  0.000  0.087-  67 1.09
 104  0.838  0.997  0.915-  68 1.09
 105  0.632  0.585  0.086-  69 1.09
 106  0.867  0.416  0.914-  70 1.09
 107  0.658  0.588  0.499-  71 1.09
 108  0.841  0.417  0.503-  72 1.09
 109  0.856  0.426  0.712-  84 1.64
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    330
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   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  12   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 =     534.0000    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.               =      24.22       163.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.961012  1.816048 12.565567  0.923543
  Thomas-Fermi vector in A             =   2.090346
 
 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           63
 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) 
   0.12022658  0.20224316  0.13683733
   0.37967709  0.79504672  0.86090450
   0.30117654  0.35952642  0.06539422
   0.20051273  0.64110349  0.93584176
   0.01828580  0.43239628  0.29469882
   0.48157570  0.56703837  0.70536641
   0.37844726  0.35974227  0.29406569
   0.12262992  0.63902989  0.70604647
   0.19852617  0.43201188  0.13824520
   0.30213323  0.56718479  0.86190895
   0.48193189  0.20539665  0.06636326
   0.01791549  0.79140874  0.92961750
   0.06554756  0.26260558  0.13139769
   0.43390079  0.73466341  0.86749678
   0.24944951  0.36502854  0.13146685
   0.25140017  0.63439207  0.86872599
   0.43298141  0.36611191  0.23375461
   0.06840410  0.63323542  0.76684577
   0.62092208  0.20573214  0.13950404
   0.87774434  0.79142771  0.86184226
   0.80158314  0.36153421  0.06651722
   0.69707465  0.63867469  0.93252051
   0.51723538  0.43356334  0.29415131
   0.98412076  0.56823490  0.70617820
   0.87904968  0.36151510  0.29561517
   0.62002961  0.64136355  0.70523056
   0.69847024  0.43375705  0.13881905
   0.79989609  0.56752747  0.86132687
   0.98063305  0.20247653  0.06561240
   0.51833996  0.79506294  0.93442566
   0.56640214  0.26592416  0.13312994
   0.93261317  0.73058625  0.86531171
   0.75002672  0.36746749  0.13288377
   0.74818777  0.63265226  0.86570525
   0.93344514  0.36642672  0.23478128
   0.56591012  0.63434129  0.76566267
   0.06842253  0.09326750  0.06983188
   0.43126711  0.90388749  0.92799969
   0.28360015  0.42742551  0.02433800
   0.21835945  0.57351059  0.97741585
   0.02130474  0.47527513  0.40384314
   0.47856299  0.52534402  0.59634394
   0.07056976  0.57245056  0.59699189
   0.42983118  0.42771264  0.40311451
   0.21761070  0.47515928  0.07231335
   0.28402508  0.52526162  0.92899673
   0.47935771  0.09664464  0.02450513
   0.02027825  0.90007114  0.97266203
   0.09175367  0.99685714  0.04630732
   0.40822139  0.00025133  0.95022506
   0.18441936  0.55054780  0.05146539
   0.31790073  0.45052432  0.95064249
   0.09304282  0.54923915  0.49997251
   0.40728761  0.45052234  0.49998898
   0.56941284  0.09680063  0.07241133
   0.92965559  0.90010170  0.92737727
   0.78337054  0.42863709  0.02448125
   0.71592644  0.57225068  0.97516820
   0.51957978  0.47613516  0.40304041
   0.98045931  0.52567107  0.59732368
   0.56826278  0.57394502  0.59615457
   0.93103825  0.42882789  0.40449356
   0.71676403  0.47582697  0.07189676
   0.78240405  0.52511469  0.92787784
   0.97781957  0.09336545  0.02342906
   0.52122567  0.90394253  0.97605079
   0.59242323  0.00039320  0.05021477
   0.90641714  0.99683953  0.95045312
   0.68209055  0.54967686  0.04943427
   0.81753055  0.45152707  0.95048441
   0.59049364  0.55148647  0.49916649
   0.90838012  0.45220577  0.50142072
   0.24944891  0.28373438  0.21246123
   0.25105736  0.71427013  0.78603970
   0.39294284  0.28525033  0.07163247
   0.10869347  0.71582388  0.92925936
   0.10647449  0.42505154  0.21275268
   0.39324995  0.57250745  0.78639290
   0.74986649  0.28677196  0.21457056
   0.74930591  0.71600827  0.78649088
   0.89262671  0.28515444  0.07228618
   0.60638341  0.71405160  0.92818823
   0.60656486  0.42788128  0.21376536
   0.89011495  0.56052157  0.78000974
   0.20958667  0.41774506  0.34068422
   0.28993753  0.57909216  0.65806370
   0.28957499  0.15639482  0.07794318
   0.21103070  0.84290944  0.91911448
   0.99989924  0.41876101  0.07815559
   0.01055166  0.59924867  0.95026047
   0.71009788  0.42154336  0.34221476
   0.78944988  0.60065987  0.64868039
   0.78891901  0.15797524  0.07968860
   0.71075051  0.84278777  0.92405025
   0.49965379  0.42059986  0.07850138
   0.49986221  0.57881193  0.92101222
   0.16017211  0.99699940  0.08137064
   0.34021324  0.00023441  0.91397124
   0.13471242  0.58666093  0.08800408
   0.36772958  0.41443298  0.91417460
   0.16102394  0.58442072  0.49910885
   0.33953959  0.41414138  0.50050520
   0.66039741  0.00042312  0.08658469
   0.83804249  0.99677540  0.91534206
   0.63193105  0.58525461  0.08560165
   0.86740715  0.41600948  0.91357028
   0.65811340  0.58791984  0.49859099
   0.84074159  0.41705229  0.50311510
   0.85631013  0.42571870  0.71199986
 
 position of ions in cartesian coordinates  (Angst):
   0.98683000  1.87881000  1.66203000
   1.60447000  5.12547000 10.45657000
   3.56901000  4.58473000  0.79428000
  -0.96770000  2.44194000 11.36676000
  -1.59566000  4.00192000  3.57942000
   4.17476000  3.01618000  8.56740000
   4.17508000  2.98737000  3.57173000
  -1.57555000  4.02111000  8.57566000
   1.60269000  5.09149000  1.67913000
   0.98916000  1.92265000 10.46877000
   6.76600000  2.41626000  0.80605000
  -4.16977000  4.59355000 11.29116000
  -0.00248000  2.76347000  1.59596000
   2.58380000  4.23245000 10.53664000
   2.58248000  4.19948000  1.59680000
   0.01164000  2.81753000 10.55157000
   5.15954000  3.49880000  2.83919000
  -2.55798000  3.51433000  9.31413000
   8.73005000  1.90908000  1.69442000
   9.32980000  5.06815000 10.46796000
  11.31557000  4.60503000  0.80792000
   6.74223000  2.43112000 11.32642000
   6.13481000  4.02212000  3.57277000
  11.95736000  3.02728000  8.57726000
  11.92418000  3.00139000  3.59055000
   6.12858000  4.05955000  8.56575000
   9.34418000  5.11195000  1.68610000
   8.70346000  1.93153000 10.46170000
  14.50371000  2.38056000  0.79693000
   3.56329000  4.61115000 11.34956000
   7.74606000  2.79789000  1.61700000
  10.32838000  4.19056000 10.51010000
  10.32981000  4.22377000  1.61401000
   7.72251000  2.81427000 10.51488000
  12.91161000  3.49603000  2.85166000
   5.15192000  3.53812000  9.29976000
   0.63883000  0.81936000  0.84818000
   1.94927000  6.18240000 11.27151000
   3.22721000  5.82436000  0.29561000
  -0.62384000  1.20298000 11.87172000
  -1.94170000  3.83944000  4.90509000
   4.51752000  3.19442000  7.24321000
  -1.92846000  3.85056000  7.25108000
   4.51393000  3.17747000  4.89624000
   1.95726000  6.15807000  0.87832000
   0.64357000  0.86515000 11.28362000
   7.11535000  1.18395000  0.29764000
  -4.52523000  5.81630000 11.81398000
  -1.27436000 13.65695000  0.56245000
   3.87036000 -6.64675000 11.54146000
   1.30191000  7.36131000  0.62510000
   1.30578000 -0.33454000 11.54653000
  -1.26954000  4.20402000  6.07268000
   3.85533000  2.81939000  6.07288000
   8.38673000  0.85086000  0.87951000
   9.68404000  6.13366000 11.26395000
  10.96850000  5.84035000  0.29735000
   7.09587000  1.20104000 11.84442000
   5.77977000  3.85712000  4.89534000
  12.29188000  3.19215000  7.25511000
   5.78244000  3.87738000  7.24091000
  12.27454000  3.18346000  4.91299000
   9.69184000  6.17035000  0.87326000
   8.37007000  0.87092000 11.27003000
  14.85112000  1.14549000  0.28457000
   3.21904000  5.84688000 11.85514000
   9.04985000 -0.34592000  0.60991000
   9.01426000  7.32892000 11.54423000
   9.02167000  7.36331000  0.60043000
   9.04621000 -0.31937000 11.54461000
   6.43558000  4.24118000  6.06289000
  11.61256000  2.83298000  6.09027000
   2.58333000  2.49247000  2.58056000
   0.01350000  4.51652000  9.54726000
   5.16695000  3.49934000  0.87005000
  -2.56672000  3.53597000 11.28681000
   0.00168000  4.47242000  2.58410000
   2.58252000  2.52581000  9.55155000
  10.32485000  2.52031000  2.60618000
   7.72905000  4.53774000  9.55274000
  12.90896000  3.49342000  0.87799000
   5.15318000  3.51861000 11.27380000
   7.74150000  4.50502000  2.59640000
  10.32976000  2.40238000  9.47402000
   1.28793000  3.47460000  4.13796000
   1.29606000  3.51629000  7.99286000
   3.88184000  1.64796000  0.94670000
  -1.28310000  5.38936000 11.16359000
  14.21083000  5.32619000  0.94928000
  -3.84054000  1.75401000 11.54189000
   9.03043000  3.51716000  4.15655000
   9.00535000  3.88445000  7.87889000
  11.61143000  1.65791000  0.96790000
   6.44847000  5.35311000 11.22354000
   6.45303000  5.34956000  0.95348000
   3.87055000  1.67208000 11.18664000
  -0.30506000 13.41355000  0.98833000
   2.91017000 -6.39326000 11.10112000
   0.34387000  7.61208000  1.06890000
   2.26547000 -0.58550000 11.10359000
  -0.30476000  4.70349000  6.06219000
   2.89816000  2.30553000  6.07915000
  10.00918000 -0.60004000  1.05166000
   8.04556000  7.57375000 11.11777000
   8.05896000  7.60917000  1.03972000
  10.00631000 -0.55916000 11.09625000
   7.39078000  4.75619000  6.05590000
  10.65087000  2.32809000  6.11085000
  10.33004000  0.98773000  8.64797000
 


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


 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   194891. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37076. kBytes
   fftplans  :       8691. kBytes
   grid      :      27039. kBytes
   one-center:        342. kBytes
   wavefun   :      91743. kBytes
 
     INWAV:  cpu time   11.7646: real time   11.8526
 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          792 (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    0.3727: real time    0.3729
    SETDIJ:  cpu time    0.0244: real time    0.0245
    TRIAL :  cpu time   14.8409: real time   14.9277
    CORREC:  cpu time    4.8124: real time    4.8232
    CHARGE:  cpu time    1.0329: real time    1.0353
    --------------------------------------------
      LOOP:  cpu time   21.1221: real time   21.2224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7773612E+03  (-0.8053434E-06)
 number of electron     533.9999995 magnetization       2.0000003
 augmentation part       62.6119134 magnetization       0.9978398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       504.55884031
  Ewald energy   TEWEN  =     23086.26384141
  -Hartree energ DENC   =    -50799.86181998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1730.94007829
  PAW double counting   =     51420.67877292   -52138.88658443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4660.96754449
  atomic energy  EATOM  =     30079.91323826
  ---------------------------------------------------
  free energy    TOTEN  =      -777.36117772 eV

  energy without entropy =     -777.36117772  energy(sigma->0) =     -777.36117772


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




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


    POTLOK:  cpu time    0.3636: real time    0.3646
    SETDIJ:  cpu time    0.0235: real time    0.0235
    TRIAL :  cpu time   14.7006: real time   14.7288
    CORREC:  cpu time    4.8397: real time    4.8446
    CHARGE:  cpu time    1.0332: real time    1.0342
    --------------------------------------------
      LOOP:  cpu time   20.9617: real time   20.9971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8054776E-06  (-0.4856487E-06)
 number of electron     533.9999995 magnetization       2.0000003
 augmentation part       62.6119381 magnetization       0.9978351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       504.55884031
  Ewald energy   TEWEN  =     23086.26384141
  -Hartree energ DENC   =    -50799.84027354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1730.93961171
  PAW double counting   =     51420.64860318   -52138.85431256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4660.99072729
  atomic energy  EATOM  =     30079.91323826
  ---------------------------------------------------
  free energy    TOTEN  =      -777.36117853 eV

  energy without entropy =     -777.36117853  energy(sigma->0) =     -777.36117853


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


  average scaling for gradient   1.0134


 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 -71.6461       2 -71.6147       3 -71.5947       4 -71.6040       5 -71.6214
       6 -71.5996       7 -71.5896       8 -71.6910       9 -71.5918      10 -71.6030
      11 -71.6060      12 -71.8191      13 -72.2773      14 -72.2126      15 -72.2038
      16 -72.2058      17 -72.2026      18 -72.3747      19 -71.6028      20 -71.8220
      21 -71.6206      22 -71.6960      23 -71.5881      24 -71.7542      25 -71.6157
      26 -71.5987      27 -71.6237      28 -71.7573      29 -71.6416      30 -71.6137
      31 -72.2075      32 -72.4479      33 -72.2313      34 -72.3761      35 -72.2245
      36 -72.2028      37 -56.7319      38 -56.6418      39 -56.6190      40 -56.6150
      41 -56.6707      42 -56.6187      43 -56.6945      44 -56.6191      45 -56.6050
      46 -56.6207      47 -56.6372      48 -56.7714      49 -55.9538      50 -55.8534
      51 -55.7917      52 -55.8291      53 -55.8984      54 -55.8268      55 -56.6387
      56 -56.7717      57 -56.6659      58 -56.6936      59 -56.5977      60 -56.6872
      61 -56.6097      62 -56.6593      63 -56.6696      64 -56.6944      65 -56.7339
      66 -56.6426      67 -55.8539      68 -55.9548      69 -55.8993      70 -55.8593
      71 -55.7836      72 -55.8489      73 -89.3336      74 -89.3413      75 -89.3289
      76 -89.4052      77 -89.3505      78 -89.3260      79 -89.3371      80 -89.4041
      81 -89.3446      82 -89.3425      83 -89.3335      84 -90.9660      85 -96.9771
      86 -96.9661      87 -96.9622      88 -96.9545      89 -96.9602      90 -96.5400
      91 -96.9366      92 -96.5296      93 -96.9705      94 -96.9561      95 -96.9590
      96 -96.9644      97 -39.2001      98 -39.1377      99 -39.0244     100 -39.1156
     101 -39.1636     102 -39.1114     103 -39.1320     104 -39.1968     105 -39.1646
     106 -39.0186     107 -39.0159     108 -39.0112     109 -77.0059
 
 
 
 E-fermi :  -0.9981     XC(G=0):  -5.1821     alpha+bet : -4.4355


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6121      1.00000
      2     -24.5306      1.00000
      3     -24.4875      1.00000
      4     -24.4712      1.00000
      5     -24.4311      1.00000
      6     -24.4221      1.00000
      7     -24.4065      1.00000
      8     -24.3685      1.00000
      9     -24.3367      1.00000
     10     -24.3137      1.00000
     11     -24.3090      1.00000
     12     -24.2826      1.00000
     13     -19.7757      1.00000
     14     -19.4411      1.00000
     15     -19.3396      1.00000
     16     -19.3289      1.00000
     17     -19.3034      1.00000
     18     -19.2829      1.00000
     19     -19.2773      1.00000
     20     -19.2526      1.00000
     21     -19.2352      1.00000
     22     -19.2107      1.00000
     23     -19.1948      1.00000
     24     -19.1890      1.00000
     25     -19.1001      1.00000
     26     -18.5954      1.00000
     27     -18.5339      1.00000
     28     -18.5236      1.00000
     29     -18.5070      1.00000
     30     -18.4762      1.00000
     31     -18.4568      1.00000
     32     -16.8424      1.00000
     33     -16.8066      1.00000
     34     -16.8004      1.00000
     35     -16.7627      1.00000
     36     -16.7475      1.00000
     37     -16.7043      1.00000
     38     -16.6714      1.00000
     39     -16.5629      1.00000
     40     -16.5327      1.00000
     41     -16.5233      1.00000
     42     -16.5049      1.00000
     43     -16.4799      1.00000
     44     -16.4506      1.00000
     45     -16.4269      1.00000
     46     -16.3447      1.00000
     47     -16.3212      1.00000
     48     -16.1343      1.00000
     49     -16.1212      1.00000
     50     -15.5898      1.00000
     51     -15.5414      1.00000
     52     -15.5337      1.00000
     53     -15.5005      1.00000
     54     -15.4701      1.00000
     55     -15.4524      1.00000
     56     -14.3073      1.00000
     57     -14.2375      1.00000
     58     -14.2243      1.00000
     59     -14.2019      1.00000
     60     -14.1686      1.00000
     61     -14.1402      1.00000
     62     -12.8327      1.00000
     63     -12.7871      1.00000
     64     -12.7331      1.00000
     65     -12.7215      1.00000
     66     -12.6915      1.00000
     67     -12.5935      1.00000
     68     -11.9327      1.00000
     69     -11.8642      1.00000
     70     -11.8413      1.00000
     71     -11.7872      1.00000
     72     -11.7443      1.00000
     73     -11.7191      1.00000
     74     -11.3037      1.00000
     75     -11.2097      1.00000
     76     -11.1630      1.00000
     77     -11.1417      1.00000
     78     -11.1237      1.00000
     79     -11.0928      1.00000
     80     -11.0714      1.00000
     81     -11.0424      1.00000
     82     -11.0338      1.00000
     83     -10.9922      1.00000
     84     -10.9502      1.00000
     85     -10.8335      1.00000
     86     -10.2771      1.00000
     87     -10.1450      1.00000
     88     -10.0298      1.00000
     89      -9.9328      1.00000
     90      -9.8339      1.00000
     91      -9.8121      1.00000
     92      -9.6105      1.00000
     93      -9.1639      1.00000
     94      -9.0822      1.00000
     95      -9.0649      1.00000
     96      -9.0460      1.00000
     97      -8.9351      1.00000
     98      -8.9288      1.00000
     99      -8.9061      1.00000
    100      -8.9047      1.00000
    101      -8.8914      1.00000
    102      -8.6085      1.00000
    103      -8.6041      1.00000
    104      -8.5489      1.00000
    105      -8.4269      1.00000
    106      -8.3832      1.00000
    107      -8.3470      1.00000
    108      -8.2728      1.00000
    109      -8.0624      1.00000
    110      -8.0439      1.00000
    111      -7.9691      1.00000
    112      -7.9533      1.00000
    113      -7.9275      1.00000
    114      -7.8959      1.00000
    115      -7.8791      1.00000
    116      -7.8488      1.00000
    117      -7.8022      1.00000
    118      -7.7618      1.00000
    119      -7.7306      1.00000
    120      -7.7064      1.00000
    121      -7.6367      1.00000
    122      -7.3063      1.00000
    123      -7.2224      1.00000
    124      -7.1706      1.00000
    125      -7.1503      1.00000
    126      -7.1177      1.00000
    127      -7.1004      1.00000
    128      -7.0616      1.00000
    129      -6.9667      1.00000
    130      -6.9341      1.00000
    131      -6.7769      1.00000
    132      -6.6260      1.00000
    133      -6.5690      1.00000
    134      -6.5409      1.00000
    135      -6.5090      1.00000
    136      -6.4959      1.00000
    137      -6.4461      1.00000
    138      -6.3884      1.00000
    139      -6.3547      1.00000
    140      -6.3439      1.00000
    141      -6.2908      1.00000
    142      -6.2501      1.00000
    143      -6.2240      1.00000
    144      -6.2015      1.00000
    145      -6.0490      1.00000
    146      -6.0276      1.00000
    147      -5.9327      1.00000
    148      -5.8817      1.00000
    149      -5.8759      1.00000
    150      -5.8625      1.00000
    151      -5.8455      1.00000
    152      -5.8210      1.00000
    153      -5.7899      1.00000
    154      -5.7575      1.00000
    155      -5.7461      1.00000
    156      -5.7268      1.00000
    157      -5.6985      1.00000
    158      -5.6666      1.00000
    159      -5.6359      1.00000
    160      -5.6072      1.00000
    161      -5.5999      1.00000
    162      -5.5653      1.00000
    163      -5.5420      1.00000
    164      -5.5127      1.00000
    165      -5.4906      1.00000
    166      -5.4506      1.00000
    167      -5.4262      1.00000
    168      -5.3833      1.00000
    169      -5.3481      1.00000
    170      -5.3345      1.00000
    171      -5.3241      1.00000
    172      -5.3145      1.00000
    173      -5.2966      1.00000
    174      -5.2770      1.00000
    175      -5.2515      1.00000
    176      -5.2433      1.00000
    177      -5.2232      1.00000
    178      -5.2194      1.00000
    179      -5.1997      1.00000
    180      -5.1844      1.00000
    181      -5.1483      1.00000
    182      -5.1000      1.00000
    183      -5.0227      1.00000
    184      -4.9860      1.00000
    185      -4.9192      1.00000
    186      -4.8981      1.00000
    187      -4.8850      1.00000
    188      -4.8408      1.00000
    189      -4.7925      1.00000
    190      -4.7329      1.00000
    191      -4.7279      1.00000
    192      -4.6340      1.00000
    193      -4.6298      1.00000
    194      -4.6019      1.00000
    195      -4.5843      1.00000
    196      -4.5757      1.00000
    197      -4.5557      1.00000
    198      -4.4995      1.00000
    199      -4.4504      1.00000
    200      -4.4418      1.00000
    201      -4.3686      1.00000
    202      -4.3306      1.00000
    203      -4.1195      1.00000
    204      -4.0851      1.00000
    205      -4.0651      1.00000
    206      -4.0153      1.00000
    207      -4.0028      1.00000
    208      -3.9614      1.00000
    209      -3.9314      1.00000
    210      -3.8869      1.00000
    211      -3.8534      1.00000
    212      -3.6850      1.00000
    213      -3.6364      1.00000
    214      -3.5112      1.00000
    215      -3.4101      1.00000
    216      -3.3736      1.00000
    217      -3.3570      1.00000
    218      -3.3118      1.00000
    219      -3.2237      1.00000
    220      -3.1766      1.00000
    221      -2.8543      1.00000
    222      -2.7742      1.00000
    223      -2.7578      1.00000
    224      -2.7042      1.00000
    225      -2.6793      1.00000
    226      -2.5813      1.00000
    227      -2.4853      1.00000
    228      -2.4719      1.00000
    229      -2.4618      1.00000
    230      -2.3844      1.00000
    231      -2.3769      1.00000
    232      -2.3580      1.00000
    233      -2.3233      1.00000
    234      -2.2285      1.00000
    235      -2.2037      1.00000
    236      -2.0996      1.00000
    237      -2.0974      1.00000
    238      -2.0741      1.00000
    239      -2.0573      1.00000
    240      -2.0334      1.00000
    241      -1.9963      1.00000
    242      -1.9790      1.00000
    243      -1.8439      1.00000
    244      -1.7932      1.00000
    245      -1.7260      1.00000
    246      -1.6910      1.00000
    247      -1.6434      1.00000
    248      -1.6199      1.00000
    249      -1.6171      1.00000
    250      -1.6143      1.00000
    251      -1.5478      1.00000
    252      -1.5377      1.00000
    253      -1.4615      1.00000
    254      -1.4364      1.00000
    255      -1.4086      1.00000
    256      -1.4038      1.00000
    257      -1.3457      1.00000
    258      -1.3286      1.00000
    259      -1.3211      1.00000
    260      -1.2895      1.00000
    261      -1.2689      1.00000
    262      -1.2294      1.00000
    263      -1.2253      1.00000
    264      -1.2017      1.00000
    265      -1.1866      1.00000
    266      -1.1395      1.00000
    267      -1.0675      1.00000
    268      -1.0580      1.00000
    269      -0.5033      0.00000
    270      -0.3297      0.00000
    271      -0.1752      0.00000
    272      -0.1548      0.00000
    273      -0.1487      0.00000
    274      -0.1085      0.00000
    275       0.1592      0.00000
    276       0.1900      0.00000
    277       0.2343      0.00000
    278       0.2578      0.00000
    279       0.2800      0.00000
    280       0.3422      0.00000
    281       0.3817      0.00000
    282       0.3841      0.00000
    283       0.4009      0.00000
    284       0.4162      0.00000
    285       0.4382      0.00000
    286       0.4706      0.00000
    287       0.5654      0.00000
    288       0.6021      0.00000
    289       0.6272      0.00000
    290       0.6567      0.00000
    291       0.7182      0.00000
    292       0.7610      0.00000
    293       1.9994      0.00000
    294       2.1101      0.00000
    295       2.1285      0.00000
    296       2.1650      0.00000
    297       2.2275      0.00000
    298       2.2397      0.00000
    299       2.6983      0.00000
    300       2.7397      0.00000
    301       2.8152      0.00000
    302       2.8594      0.00000
    303       2.8961      0.00000
    304       2.9181      0.00000
    305       2.9638      0.00000
    306       3.0343      0.00000
    307       3.1071      0.00000
    308       3.1280      0.00000
    309       3.1508      0.00000
    310       3.1969      0.00000
    311       3.2098      0.00000
    312       3.4727      0.00000
    313       3.4841      0.00000
    314       3.5856      0.00000
    315       3.7034      0.00000
    316       3.7083      0.00000
    317       3.7932      0.00000
    318       3.8050      0.00000
    319       3.8460      0.00000
    320       3.8682      0.00000
    321       3.9267      0.00000
    322       3.9563      0.00000
    323       4.0840      0.00000
    324       4.1891      0.00000
    325       4.3394      0.00000
    326       4.3713      0.00000
    327       4.5840      0.00000
    328       4.6850      0.00000
    329       4.7124      0.00000
    330       4.7613      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.6117      1.00000
      2     -24.5306      1.00000
      3     -24.4907      1.00000
      4     -24.4685      1.00000
      5     -24.4298      1.00000
      6     -24.4223      1.00000
      7     -24.4078      1.00000
      8     -24.3685      1.00000
      9     -24.3351      1.00000
     10     -24.3156      1.00000
     11     -24.3071      1.00000
     12     -24.2837      1.00000
     13     -19.7757      1.00000
     14     -19.4399      1.00000
     15     -19.3374      1.00000
     16     -19.3305      1.00000
     17     -19.3088      1.00000
     18     -19.2844      1.00000
     19     -19.2820      1.00000
     20     -19.2502      1.00000
     21     -19.2397      1.00000
     22     -19.2142      1.00000
     23     -19.1934      1.00000
     24     -19.1588      1.00000
     25     -19.1155      1.00000
     26     -18.5906      1.00000
     27     -18.5384      1.00000
     28     -18.5235      1.00000
     29     -18.5043      1.00000
     30     -18.4773      1.00000
     31     -18.4610      1.00000
     32     -16.8376      1.00000
     33     -16.8265      1.00000
     34     -16.8050      1.00000
     35     -16.7636      1.00000
     36     -16.7389      1.00000
     37     -16.7096      1.00000
     38     -16.6336      1.00000
     39     -16.5789      1.00000
     40     -16.5301      1.00000
     41     -16.5253      1.00000
     42     -16.4890      1.00000
     43     -16.4671      1.00000
     44     -16.4386      1.00000
     45     -16.4265      1.00000
     46     -16.3617      1.00000
     47     -16.3449      1.00000
     48     -16.1384      1.00000
     49     -16.1233      1.00000
     50     -15.5898      1.00000
     51     -15.5414      1.00000
     52     -15.5292      1.00000
     53     -15.5104      1.00000
     54     -15.4657      1.00000
     55     -15.4568      1.00000
     56     -14.2863      1.00000
     57     -14.2494      1.00000
     58     -14.2170      1.00000
     59     -14.1960      1.00000
     60     -14.1740      1.00000
     61     -14.1435      1.00000
     62     -12.8069      1.00000
     63     -12.7926      1.00000
     64     -12.7352      1.00000
     65     -12.7154      1.00000
     66     -12.6861      1.00000
     67     -12.6432      1.00000
     68     -11.9341      1.00000
     69     -11.8578      1.00000
     70     -11.8381      1.00000
     71     -11.7863      1.00000
     72     -11.7607      1.00000
     73     -11.7220      1.00000
     74     -11.3051      1.00000
     75     -11.1766      1.00000
     76     -11.1590      1.00000
     77     -11.1295      1.00000
     78     -11.1050      1.00000
     79     -11.0849      1.00000
     80     -11.0786      1.00000
     81     -11.0409      1.00000
     82     -11.0124      1.00000
     83     -10.9899      1.00000
     84     -10.9378      1.00000
     85     -10.8978      1.00000
     86     -10.1992      1.00000
     87     -10.1652      1.00000
     88     -10.0882      1.00000
     89     -10.0243      1.00000
     90      -9.9156      1.00000
     91      -9.8215      1.00000
     92      -9.2721      1.00000
     93      -9.1840      1.00000
     94      -9.1211      1.00000
     95      -9.0877      1.00000
     96      -9.0615      1.00000
     97      -9.0462      1.00000
     98      -8.9731      1.00000
     99      -8.9069      1.00000
    100      -8.8397      1.00000
    101      -8.8036      1.00000
    102      -8.6891      1.00000
    103      -8.6846      1.00000
    104      -8.5443      1.00000
    105      -8.4045      1.00000
    106      -8.3477      1.00000
    107      -8.2984      1.00000
    108      -8.2427      1.00000
    109      -8.1541      1.00000
    110      -8.0315      1.00000
    111      -7.9681      1.00000
    112      -7.9472      1.00000
    113      -7.9418      1.00000
    114      -7.8918      1.00000
    115      -7.8857      1.00000
    116      -7.8267      1.00000
    117      -7.7938      1.00000
    118      -7.7544      1.00000
    119      -7.7293      1.00000
    120      -7.6961      1.00000
    121      -7.6746      1.00000
    122      -7.2694      1.00000
    123      -7.2581      1.00000
    124      -7.1319      1.00000
    125      -7.1184      1.00000
    126      -7.1039      1.00000
    127      -7.0923      1.00000
    128      -7.0679      1.00000
    129      -7.0305      1.00000
    130      -6.8384      1.00000
    131      -6.7762      1.00000
    132      -6.7038      1.00000
    133      -6.5810      1.00000
    134      -6.5641      1.00000
    135      -6.4996      1.00000
    136      -6.4825      1.00000
    137      -6.4694      1.00000
    138      -6.4029      1.00000
    139      -6.3378      1.00000
    140      -6.3170      1.00000
    141      -6.2833      1.00000
    142      -6.2431      1.00000
    143      -6.2312      1.00000
    144      -6.2170      1.00000
    145      -6.0521      1.00000
    146      -6.0293      1.00000
    147      -5.9278      1.00000
    148      -5.9026      1.00000
    149      -5.8822      1.00000
    150      -5.8563      1.00000
    151      -5.8373      1.00000
    152      -5.8043      1.00000
    153      -5.7718      1.00000
    154      -5.7531      1.00000
    155      -5.7327      1.00000
    156      -5.7126      1.00000
    157      -5.6909      1.00000
    158      -5.6742      1.00000
    159      -5.6391      1.00000
    160      -5.6047      1.00000
    161      -5.6032      1.00000
    162      -5.5795      1.00000
    163      -5.5604      1.00000
    164      -5.5142      1.00000
    165      -5.5125      1.00000
    166      -5.4662      1.00000
    167      -5.4424      1.00000
    168      -5.4155      1.00000
    169      -5.3968      1.00000
    170      -5.3848      1.00000
    171      -5.3544      1.00000
    172      -5.3336      1.00000
    173      -5.3121      1.00000
    174      -5.2917      1.00000
    175      -5.2431      1.00000
    176      -5.2290      1.00000
    177      -5.2090      1.00000
    178      -5.1767      1.00000
    179      -5.1202      1.00000
    180      -5.1123      1.00000
    181      -5.0787      1.00000
    182      -5.0557      1.00000
    183      -5.0018      1.00000
    184      -4.9906      1.00000
    185      -4.9278      1.00000
    186      -4.9023      1.00000
    187      -4.8989      1.00000
    188      -4.8580      1.00000
    189      -4.8057      1.00000
    190      -4.7382      1.00000
    191      -4.7159      1.00000
    192      -4.6644      1.00000
    193      -4.6577      1.00000
    194      -4.5956      1.00000
    195      -4.5869      1.00000
    196      -4.5707      1.00000
    197      -4.5561      1.00000
    198      -4.5061      1.00000
    199      -4.4688      1.00000
    200      -4.4529      1.00000
    201      -4.3665      1.00000
    202      -4.3317      1.00000
    203      -4.1387      1.00000
    204      -4.0783      1.00000
    205      -4.0574      1.00000
    206      -4.0183      1.00000
    207      -3.9956      1.00000
    208      -3.9769      1.00000
    209      -3.9393      1.00000
    210      -3.8898      1.00000
    211      -3.8698      1.00000
    212      -3.7198      1.00000
    213      -3.6400      1.00000
    214      -3.5073      1.00000
    215      -3.3633      1.00000
    216      -3.3426      1.00000
    217      -3.3307      1.00000
    218      -3.2207      1.00000
    219      -3.1788      1.00000
    220      -3.1084      1.00000
    221      -3.0056      1.00000
    222      -2.7747      1.00000
    223      -2.7097      1.00000
    224      -2.6955      1.00000
    225      -2.6881      1.00000
    226      -2.6275      1.00000
    227      -2.5868      1.00000
    228      -2.5090      1.00000
    229      -2.4363      1.00000
    230      -2.3981      1.00000
    231      -2.3748      1.00000
    232      -2.3587      1.00000
    233      -2.3015      1.00000
    234      -2.2259      1.00000
    235      -2.2082      1.00000
    236      -2.1000      1.00000
    237      -2.0983      1.00000
    238      -2.0696      1.00000
    239      -2.0620      1.00000
    240      -2.0335      1.00000
    241      -2.0199      1.00000
    242      -1.9942      1.00000
    243      -1.8146      1.00000
    244      -1.7716      1.00000
    245      -1.7215      1.00000
    246      -1.6780      1.00000
    247      -1.6411      1.00000
    248      -1.6289      1.00000
    249      -1.6139      1.00000
    250      -1.5937      1.00000
    251      -1.5504      1.00000
    252      -1.5300      1.00000
    253      -1.4590      1.00000
    254      -1.4365      1.00000
    255      -1.4008      1.00000
    256      -1.3794      1.00000
    257      -1.3334      1.00000
    258      -1.3180      1.00000
    259      -1.3113      1.00000
    260      -1.2888      1.00000
    261      -1.2799      1.00000
    262      -1.2616      1.00000
    263      -1.2290      1.00000
    264      -1.1921      1.00000
    265      -1.1819      1.00000
    266      -1.1283      1.00000
    267      -1.1063      1.00000
    268      -1.0728      1.00000
    269      -0.4997      0.00000
    270      -0.3312      0.00000
    271      -0.1857      0.00000
    272      -0.1534      0.00000
    273      -0.1394      0.00000
    274      -0.1154      0.00000
    275       0.1677      0.00000
    276       0.2062      0.00000
    277       0.2490      0.00000
    278       0.2671      0.00000
    279       0.2771      0.00000
    280       0.3058      0.00000
    281       0.3861      0.00000
    282       0.3920      0.00000
    283       0.4051      0.00000
    284       0.4184      0.00000
    285       0.4253      0.00000
    286       0.4691      0.00000
    287       0.5529      0.00000
    288       0.5958      0.00000
    289       0.6335      0.00000
    290       0.6562      0.00000
    291       0.7183      0.00000
    292       0.7637      0.00000
    293       2.0139      0.00000
    294       2.1181      0.00000
    295       2.1397      0.00000
    296       2.1601      0.00000
    297       2.1973      0.00000
    298       2.2448      0.00000
    299       2.6942      0.00000
    300       2.7997      0.00000
    301       2.8216      0.00000
    302       2.8600      0.00000
    303       2.9014      0.00000
    304       2.9586      0.00000
    305       3.0088      0.00000
    306       3.0622      0.00000
    307       3.0811      0.00000
    308       3.1283      0.00000
    309       3.1474      0.00000
    310       3.1697      0.00000
    311       3.1895      0.00000
    312       3.2155      0.00000
    313       3.4659      0.00000
    314       3.5049      0.00000
    315       3.5224      0.00000
    316       3.6604      0.00000
    317       3.8000      0.00000
    318       3.8307      0.00000
    319       3.8591      0.00000
    320       3.9730      0.00000
    321       4.1362      0.00000
    322       4.1527      0.00000
    323       4.2104      0.00000
    324       4.2228      0.00000
    325       4.3412      0.00000
    326       4.4139      0.00000
    327       4.4707      0.00000
    328       4.6561      0.00000
    329       4.7210      0.00000
    330       4.7798      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.6117      1.00000
      2     -24.5312      1.00000
      3     -24.4870      1.00000
      4     -24.4729      1.00000
      5     -24.4245      1.00000
      6     -24.4235      1.00000
      7     -24.4120      1.00000
      8     -24.3669      1.00000
      9     -24.3347      1.00000
     10     -24.3167      1.00000
     11     -24.3070      1.00000
     12     -24.2835      1.00000
     13     -19.7757      1.00000
     14     -19.4411      1.00000
     15     -19.3398      1.00000
     16     -19.3240      1.00000
     17     -19.2988      1.00000
     18     -19.2877      1.00000
     19     -19.2809      1.00000
     20     -19.2720      1.00000
     21     -19.2283      1.00000
     22     -19.2113      1.00000
     23     -19.2034      1.00000
     24     -19.1458      1.00000
     25     -19.1217      1.00000
     26     -18.5908      1.00000
     27     -18.5373      1.00000
     28     -18.5243      1.00000
     29     -18.5035      1.00000
     30     -18.4802      1.00000
     31     -18.4590      1.00000
     32     -16.8302      1.00000
     33     -16.8195      1.00000
     34     -16.7972      1.00000
     35     -16.7822      1.00000
     36     -16.7581      1.00000
     37     -16.6945      1.00000
     38     -16.6114      1.00000
     39     -16.5794      1.00000
     40     -16.5670      1.00000
     41     -16.5202      1.00000
     42     -16.5013      1.00000
     43     -16.4678      1.00000
     44     -16.4355      1.00000
     45     -16.4107      1.00000
     46     -16.3718      1.00000
     47     -16.3244      1.00000
     48     -16.1411      1.00000
     49     -16.1264      1.00000
     50     -15.5883      1.00000
     51     -15.5384      1.00000
     52     -15.5297      1.00000
     53     -15.5102      1.00000
     54     -15.4794      1.00000
     55     -15.4470      1.00000
     56     -14.2885      1.00000
     57     -14.2462      1.00000
     58     -14.2185      1.00000
     59     -14.1978      1.00000
     60     -14.1665      1.00000
     61     -14.1483      1.00000
     62     -12.8293      1.00000
     63     -12.7659      1.00000
     64     -12.7443      1.00000
     65     -12.7147      1.00000
     66     -12.6694      1.00000
     67     -12.6563      1.00000
     68     -11.9263      1.00000
     69     -11.8909      1.00000
     70     -11.8077      1.00000
     71     -11.7979      1.00000
     72     -11.7435      1.00000
     73     -11.7319      1.00000
     74     -11.2763      1.00000
     75     -11.2326      1.00000
     76     -11.1406      1.00000
     77     -11.1181      1.00000
     78     -11.1126      1.00000
     79     -11.1008      1.00000
     80     -11.0734      1.00000
     81     -11.0257      1.00000
     82     -11.0179      1.00000
     83     -10.9866      1.00000
     84     -10.9282      1.00000
     85     -10.9061      1.00000
     86     -10.2117      1.00000
     87     -10.1309      1.00000
     88     -10.0748      1.00000
     89     -10.0585      1.00000
     90      -9.9001      1.00000
     91      -9.8422      1.00000
     92      -9.2887      1.00000
     93      -9.1647      1.00000
     94      -9.1185      1.00000
     95      -9.1050      1.00000
     96      -9.0487      1.00000
     97      -9.0198      1.00000
     98      -8.9804      1.00000
     99      -8.9139      1.00000
    100      -8.8331      1.00000
    101      -8.8062      1.00000
    102      -8.6993      1.00000
    103      -8.6926      1.00000
    104      -8.5183      1.00000
    105      -8.4316      1.00000
    106      -8.3667      1.00000
    107      -8.2713      1.00000
    108      -8.2467      1.00000
    109      -8.1545      1.00000
    110      -8.0405      1.00000
    111      -7.9579      1.00000
    112      -7.9482      1.00000
    113      -7.9373      1.00000
    114      -7.8899      1.00000
    115      -7.8844      1.00000
    116      -7.8351      1.00000
    117      -7.7843      1.00000
    118      -7.7553      1.00000
    119      -7.7313      1.00000
    120      -7.7014      1.00000
    121      -7.6722      1.00000
    122      -7.2656      1.00000
    123      -7.2239      1.00000
    124      -7.1534      1.00000
    125      -7.1491      1.00000
    126      -7.1142      1.00000
    127      -7.1065      1.00000
    128      -7.0571      1.00000
    129      -6.9598      1.00000
    130      -6.8761      1.00000
    131      -6.8006      1.00000
    132      -6.7188      1.00000
    133      -6.5816      1.00000
    134      -6.5312      1.00000
    135      -6.5057      1.00000
    136      -6.4820      1.00000
    137      -6.4407      1.00000
    138      -6.3991      1.00000
    139      -6.3484      1.00000
    140      -6.3277      1.00000
    141      -6.2834      1.00000
    142      -6.2666      1.00000
    143      -6.2345      1.00000
    144      -6.2005      1.00000
    145      -6.0522      1.00000
    146      -6.0352      1.00000
    147      -5.9097      1.00000
    148      -5.8962      1.00000
    149      -5.8873      1.00000
    150      -5.8786      1.00000
    151      -5.8346      1.00000
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    156      -5.7142      1.00000
    157      -5.6819      1.00000
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    159      -5.6664      1.00000
    160      -5.6206      1.00000
    161      -5.5822      1.00000
    162      -5.5416      1.00000
    163      -5.5272      1.00000
    164      -5.5106      1.00000
    165      -5.5073      1.00000
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    167      -5.4485      1.00000
    168      -5.4460      1.00000
    169      -5.4029      1.00000
    170      -5.3856      1.00000
    171      -5.3716      1.00000
    172      -5.3267      1.00000
    173      -5.3005      1.00000
    174      -5.2793      1.00000
    175      -5.2618      1.00000
    176      -5.2145      1.00000
    177      -5.2070      1.00000
    178      -5.1749      1.00000
    179      -5.1535      1.00000
    180      -5.1112      1.00000
    181      -5.0836      1.00000
    182      -5.0633      1.00000
    183      -4.9877      1.00000
    184      -4.9672      1.00000
    185      -4.9359      1.00000
    186      -4.9089      1.00000
    187      -4.8978      1.00000
    188      -4.8882      1.00000
    189      -4.8036      1.00000
    190      -4.7741      1.00000
    191      -4.6768      1.00000
    192      -4.6480      1.00000
    193      -4.6411      1.00000
    194      -4.5903      1.00000
    195      -4.5824      1.00000
    196      -4.5630      1.00000
    197      -4.5525      1.00000
    198      -4.5293      1.00000
    199      -4.4940      1.00000
    200      -4.4618      1.00000
    201      -4.3907      1.00000
    202      -4.2929      1.00000
    203      -4.1241      1.00000
    204      -4.0735      1.00000
    205      -4.0444      1.00000
    206      -4.0152      1.00000
    207      -4.0011      1.00000
    208      -3.9889      1.00000
    209      -3.9697      1.00000
    210      -3.8945      1.00000
    211      -3.8316      1.00000
    212      -3.6734      1.00000
    213      -3.6566      1.00000
    214      -3.5275      1.00000
    215      -3.3987      1.00000
    216      -3.3755      1.00000
    217      -3.2911      1.00000
    218      -3.2378      1.00000
    219      -3.1776      1.00000
    220      -3.0937      1.00000
    221      -2.9924      1.00000
    222      -2.7998      1.00000
    223      -2.7045      1.00000
    224      -2.6951      1.00000
    225      -2.6560      1.00000
    226      -2.6171      1.00000
    227      -2.5894      1.00000
    228      -2.5126      1.00000
    229      -2.4405      1.00000
    230      -2.3842      1.00000
    231      -2.3715      1.00000
    232      -2.3614      1.00000
    233      -2.3608      1.00000
    234      -2.2123      1.00000
    235      -2.2015      1.00000
    236      -2.1085      1.00000
    237      -2.0967      1.00000
    238      -2.0616      1.00000
    239      -2.0484      1.00000
    240      -2.0449      1.00000
    241      -2.0286      1.00000
    242      -1.9477      1.00000
    243      -1.8368      1.00000
    244      -1.7683      1.00000
    245      -1.7444      1.00000
    246      -1.6807      1.00000
    247      -1.6329      1.00000
    248      -1.6229      1.00000
    249      -1.6167      1.00000
    250      -1.5920      1.00000
    251      -1.5536      1.00000
    252      -1.5357      1.00000
    253      -1.4581      1.00000
    254      -1.4317      1.00000
    255      -1.4019      1.00000
    256      -1.3987      1.00000
    257      -1.3302      1.00000
    258      -1.3139      1.00000
    259      -1.3000      1.00000
    260      -1.2972      1.00000
    261      -1.2799      1.00000
    262      -1.2578      1.00000
    263      -1.2118      1.00000
    264      -1.1917      1.00000
    265      -1.1880      1.00000
    266      -1.1349      1.00000
    267      -1.1017      1.00000
    268      -1.0743      1.00000
    269      -0.4987      0.00000
    270      -0.3316      0.00000
    271      -0.1737      0.00000
    272      -0.1562      0.00000
    273      -0.1474      0.00000
    274      -0.1157      0.00000
    275       0.1643      0.00000
    276       0.2144      0.00000
    277       0.2454      0.00000
    278       0.2591      0.00000
    279       0.2806      0.00000
    280       0.3088      0.00000
    281       0.3795      0.00000
    282       0.4016      0.00000
    283       0.4084      0.00000
    284       0.4140      0.00000
    285       0.4243      0.00000
    286       0.4597      0.00000
    287       0.5644      0.00000
    288       0.6087      0.00000
    289       0.6163      0.00000
    290       0.6687      0.00000
    291       0.6992      0.00000
    292       0.7699      0.00000
    293       2.0245      0.00000
    294       2.0850      0.00000
    295       2.1602      0.00000
    296       2.1679      0.00000
    297       2.1990      0.00000
    298       2.2357      0.00000
    299       2.7394      0.00000
    300       2.7530      0.00000
    301       2.8053      0.00000
    302       2.9009      0.00000
    303       2.9098      0.00000
    304       2.9415      0.00000
    305       2.9820      0.00000
    306       3.0470      0.00000
    307       3.1044      0.00000
    308       3.1277      0.00000
    309       3.1403      0.00000
    310       3.1807      0.00000
    311       3.1929      0.00000
    312       3.2161      0.00000
    313       3.4634      0.00000
    314       3.4837      0.00000
    315       3.5569      0.00000
    316       3.6375      0.00000
    317       3.7756      0.00000
    318       3.7975      0.00000
    319       3.9208      0.00000
    320       3.9583      0.00000
    321       4.1021      0.00000
    322       4.1802      0.00000
    323       4.2151      0.00000
    324       4.2855      0.00000
    325       4.3232      0.00000
    326       4.3753      0.00000
    327       4.4673      0.00000
    328       4.6659      0.00000
    329       4.6905      0.00000
    330       4.8486      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.6118      1.00000
      2     -24.5312      1.00000
      3     -24.4863      1.00000
      4     -24.4727      1.00000
      5     -24.4328      1.00000
      6     -24.4148      1.00000
      7     -24.4120      1.00000
      8     -24.3667      1.00000
      9     -24.3338      1.00000
     10     -24.3145      1.00000
     11     -24.3144      1.00000
     12     -24.2802      1.00000
     13     -19.7756      1.00000
     14     -19.4406      1.00000
     15     -19.3413      1.00000
     16     -19.3231      1.00000
     17     -19.2956      1.00000
     18     -19.2890      1.00000
     19     -19.2756      1.00000
     20     -19.2725      1.00000
     21     -19.2398      1.00000
     22     -19.2083      1.00000
     23     -19.1993      1.00000
     24     -19.1513      1.00000
     25     -19.1196      1.00000
     26     -18.5933      1.00000
     27     -18.5364      1.00000
     28     -18.5204      1.00000
     29     -18.5092      1.00000
     30     -18.4817      1.00000
     31     -18.4507      1.00000
     32     -16.8448      1.00000
     33     -16.8261      1.00000
     34     -16.8104      1.00000
     35     -16.8005      1.00000
     36     -16.7764      1.00000
     37     -16.6160      1.00000
     38     -16.5892      1.00000
     39     -16.5757      1.00000
     40     -16.5517      1.00000
     41     -16.5264      1.00000
     42     -16.5062      1.00000
     43     -16.4751      1.00000
     44     -16.4450      1.00000
     45     -16.4266      1.00000
     46     -16.3772      1.00000
     47     -16.3260      1.00000
     48     -16.1459      1.00000
     49     -16.1236      1.00000
     50     -15.5897      1.00000
     51     -15.5401      1.00000
     52     -15.5350      1.00000
     53     -15.5054      1.00000
     54     -15.4752      1.00000
     55     -15.4390      1.00000
     56     -14.3011      1.00000
     57     -14.2491      1.00000
     58     -14.2097      1.00000
     59     -14.2046      1.00000
     60     -14.1847      1.00000
     61     -14.1307      1.00000
     62     -12.8380      1.00000
     63     -12.7616      1.00000
     64     -12.7285      1.00000
     65     -12.7228      1.00000
     66     -12.6704      1.00000
     67     -12.6384      1.00000
     68     -11.9425      1.00000
     69     -11.8547      1.00000
     70     -11.8029      1.00000
     71     -11.7811      1.00000
     72     -11.7472      1.00000
     73     -11.7292      1.00000
     74     -11.4248      1.00000
     75     -11.1879      1.00000
     76     -11.1636      1.00000
     77     -11.1237      1.00000
     78     -11.1081      1.00000
     79     -11.0729      1.00000
     80     -11.0466      1.00000
     81     -11.0262      1.00000
     82     -10.9980      1.00000
     83     -10.9900      1.00000
     84     -10.9412      1.00000
     85     -10.8973      1.00000
     86     -10.2239      1.00000
     87     -10.1299      1.00000
     88     -10.1144      1.00000
     89     -10.0734      1.00000
     90      -9.8550      1.00000
     91      -9.7526      1.00000
     92      -9.2913      1.00000
     93      -9.1629      1.00000
     94      -9.1395      1.00000
     95      -9.1213      1.00000
     96      -9.0786      1.00000
     97      -9.0383      1.00000
     98      -8.9955      1.00000
     99      -8.8554      1.00000
    100      -8.8247      1.00000
    101      -8.8045      1.00000
    102      -8.6966      1.00000
    103      -8.6907      1.00000
    104      -8.5819      1.00000
    105      -8.5494      1.00000
    106      -8.2866      1.00000
    107      -8.2362      1.00000
    108      -8.2146      1.00000
    109      -8.1442      1.00000
    110      -8.0398      1.00000
    111      -7.9607      1.00000
    112      -7.9480      1.00000
    113      -7.9366      1.00000
    114      -7.8899      1.00000
    115      -7.8706      1.00000
    116      -7.8689      1.00000
    117      -7.7938      1.00000
    118      -7.7461      1.00000
    119      -7.7396      1.00000
    120      -7.6834      1.00000
    121      -7.6656      1.00000
    122      -7.2604      1.00000
    123      -7.2253      1.00000
    124      -7.1759      1.00000
    125      -7.1498      1.00000
    126      -7.1309      1.00000
    127      -7.0730      1.00000
    128      -6.9845      1.00000
    129      -6.8897      1.00000
    130      -6.8575      1.00000
    131      -6.7609      1.00000
    132      -6.7518      1.00000
    133      -6.7257      1.00000
    134      -6.6349      1.00000
    135      -6.5333      1.00000
    136      -6.5013      1.00000
    137      -6.4399      1.00000
    138      -6.3788      1.00000
    139      -6.3364      1.00000
    140      -6.3163      1.00000
    141      -6.2835      1.00000
    142      -6.2417      1.00000
    143      -6.2015      1.00000
    144      -6.1891      1.00000
    145      -6.0517      1.00000
    146      -6.0328      1.00000
    147      -5.9061      1.00000
    148      -5.8969      1.00000
    149      -5.8883      1.00000
    150      -5.8755      1.00000
    151      -5.8740      1.00000
    152      -5.8239      1.00000
    153      -5.7912      1.00000
    154      -5.7381      1.00000
    155      -5.7231      1.00000
    156      -5.7056      1.00000
    157      -5.6840      1.00000
    158      -5.6527      1.00000
    159      -5.6450      1.00000
    160      -5.6164      1.00000
    161      -5.5659      1.00000
    162      -5.5626      1.00000
    163      -5.5490      1.00000
    164      -5.5205      1.00000
    165      -5.5185      1.00000
    166      -5.4879      1.00000
    167      -5.4502      1.00000
    168      -5.4284      1.00000
    169      -5.4059      1.00000
    170      -5.3454      1.00000
    171      -5.3214      1.00000
    172      -5.3121      1.00000
    173      -5.2866      1.00000
    174      -5.2612      1.00000
    175      -5.2433      1.00000
    176      -5.2274      1.00000
    177      -5.2207      1.00000
    178      -5.1991      1.00000
    179      -5.1342      1.00000
    180      -5.1267      1.00000
    181      -5.0896      1.00000
    182      -5.0643      1.00000
    183      -5.0295      1.00000
    184      -4.9548      1.00000
    185      -4.9221      1.00000
    186      -4.9014      1.00000
    187      -4.8994      1.00000
    188      -4.8757      1.00000
    189      -4.7962      1.00000
    190      -4.7693      1.00000
    191      -4.6857      1.00000
    192      -4.6599      1.00000
    193      -4.6436      1.00000
    194      -4.6199      1.00000
    195      -4.6007      1.00000
    196      -4.5680      1.00000
    197      -4.5586      1.00000
    198      -4.5395      1.00000
    199      -4.5026      1.00000
    200      -4.4718      1.00000
    201      -4.2844      1.00000
    202      -4.2574      1.00000
    203      -4.1248      1.00000
    204      -4.0747      1.00000
    205      -4.0390      1.00000
    206      -4.0173      1.00000
    207      -4.0156      1.00000
    208      -3.9748      1.00000
    209      -3.9446      1.00000
    210      -3.9101      1.00000
    211      -3.8670      1.00000
    212      -3.7750      1.00000
    213      -3.6835      1.00000
    214      -3.4015      1.00000
    215      -3.3882      1.00000
    216      -3.3802      1.00000
    217      -3.3237      1.00000
    218      -3.2851      1.00000
    219      -3.2773      1.00000
    220      -3.1046      1.00000
    221      -2.9929      1.00000
    222      -2.7824      1.00000
    223      -2.6955      1.00000
    224      -2.6765      1.00000
    225      -2.6265      1.00000
    226      -2.5620      1.00000
    227      -2.5368      1.00000
    228      -2.4990      1.00000
    229      -2.4341      1.00000
    230      -2.4206      1.00000
    231      -2.3829      1.00000
    232      -2.3646      1.00000
    233      -2.3053      1.00000
    234      -2.2322      1.00000
    235      -2.1630      1.00000
    236      -2.1405      1.00000
    237      -2.1047      1.00000
    238      -2.0868      1.00000
    239      -2.0761      1.00000
    240      -2.0465      1.00000
    241      -2.0133      1.00000
    242      -1.9375      1.00000
    243      -1.8162      1.00000
    244      -1.7843      1.00000
    245      -1.7432      1.00000
    246      -1.6891      1.00000
    247      -1.6408      1.00000
    248      -1.6283      1.00000
    249      -1.6114      1.00000
    250      -1.6069      1.00000
    251      -1.5642      1.00000
    252      -1.5440      1.00000
    253      -1.4600      1.00000
    254      -1.4346      1.00000
    255      -1.3960      1.00000
    256      -1.3805      1.00000
    257      -1.3371      1.00000
    258      -1.3273      1.00000
    259      -1.2909      1.00000
    260      -1.2877      1.00000
    261      -1.2574      1.00000
    262      -1.2316      1.00000
    263      -1.2088      1.00000
    264      -1.1988      1.00000
    265      -1.1864      1.00000
    266      -1.1550      1.00000
    267      -1.1227      1.00000
    268      -1.0717      1.00000
    269      -0.5043      0.00000
    270      -0.3301      0.00000
    271      -0.1812      0.00000
    272      -0.1668      0.00000
    273      -0.1329      0.00000
    274      -0.1096      0.00000
    275       0.1619      0.00000
    276       0.2085      0.00000
    277       0.2478      0.00000
    278       0.2505      0.00000
    279       0.2801      0.00000
    280       0.3208      0.00000
    281       0.3634      0.00000
    282       0.3954      0.00000
    283       0.3979      0.00000
    284       0.4220      0.00000
    285       0.4675      0.00000
    286       0.4842      0.00000
    287       0.5044      0.00000
    288       0.5909      0.00000
    289       0.6165      0.00000
    290       0.6403      0.00000
    291       0.7571      0.00000
    292       0.7667      0.00000
    293       2.0087      0.00000
    294       2.0867      0.00000
    295       2.1530      0.00000
    296       2.1955      0.00000
    297       2.2098      0.00000
    298       2.2465      0.00000
    299       2.7014      0.00000
    300       2.7461      0.00000
    301       2.8022      0.00000
    302       2.9082      0.00000
    303       2.9347      0.00000
    304       2.9427      0.00000
    305       2.9797      0.00000
    306       3.0524      0.00000
    307       3.1067      0.00000
    308       3.1185      0.00000
    309       3.1448      0.00000
    310       3.1881      0.00000
    311       3.1955      0.00000
    312       3.2160      0.00000
    313       3.5049      0.00000
    314       3.5496      0.00000
    315       3.6459      0.00000
    316       3.6655      0.00000
    317       3.6771      0.00000
    318       3.7086      0.00000
    319       3.7621      0.00000
    320       3.8512      0.00000
    321       4.0646      0.00000
    322       4.1333      0.00000
    323       4.2494      0.00000
    324       4.2673      0.00000
    325       4.3827      0.00000
    326       4.5584      0.00000
    327       4.6575      0.00000
    328       4.6693      0.00000
    329       4.7321      0.00000
    330       4.7771      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.6283      1.00000
      2     -24.5662      1.00000
      3     -24.4968      1.00000
      4     -24.4754      1.00000
      5     -24.4440      1.00000
      6     -24.4270      1.00000
      7     -24.4058      1.00000
      8     -24.3316      1.00000
      9     -24.3262      1.00000
     10     -24.3108      1.00000
     11     -24.2967      1.00000
     12     -24.2854      1.00000
     13     -19.4388      1.00000
     14     -19.3915      1.00000
     15     -19.3427      1.00000
     16     -19.3010      1.00000
     17     -19.2897      1.00000
     18     -19.2842      1.00000
     19     -19.2568      1.00000
     20     -19.2328      1.00000
     21     -19.2145      1.00000
     22     -19.1923      1.00000
     23     -19.1808      1.00000
     24     -19.0961      1.00000
     25     -18.6023      1.00000
     26     -18.5506      1.00000
     27     -18.5271      1.00000
     28     -18.5089      1.00000
     29     -18.4638      1.00000
     30     -18.4537      1.00000
     31     -18.4099      1.00000
     32     -16.8508      1.00000
     33     -16.8183      1.00000
     34     -16.8020      1.00000
     35     -16.7688      1.00000
     36     -16.7331      1.00000
     37     -16.7051      1.00000
     38     -16.6704      1.00000
     39     -16.5630      1.00000
     40     -16.5330      1.00000
     41     -16.5221      1.00000
     42     -16.5057      1.00000
     43     -16.4807      1.00000
     44     -16.4448      1.00000
     45     -16.4287      1.00000
     46     -16.3306      1.00000
     47     -16.3162      1.00000
     48     -16.0186      1.00000
     49     -16.0007      1.00000
     50     -15.5883      1.00000
     51     -15.5383      1.00000
     52     -15.5323      1.00000
     53     -15.4985      1.00000
     54     -15.4630      1.00000
     55     -15.4471      1.00000
     56     -14.3255      1.00000
     57     -14.2647      1.00000
     58     -14.2270      1.00000
     59     -14.2040      1.00000
     60     -14.1426      1.00000
     61     -14.1256      1.00000
     62     -12.8405      1.00000
     63     -12.7947      1.00000
     64     -12.7341      1.00000
     65     -12.7234      1.00000
     66     -12.6820      1.00000
     67     -12.5884      1.00000
     68     -11.9318      1.00000
     69     -11.8518      1.00000
     70     -11.8390      1.00000
     71     -11.7864      1.00000
     72     -11.7416      1.00000
     73     -11.7154      1.00000
     74     -11.3030      1.00000
     75     -11.1992      1.00000
     76     -11.1633      1.00000
     77     -11.1459      1.00000
     78     -11.1242      1.00000
     79     -11.0890      1.00000
     80     -11.0745      1.00000
     81     -11.0415      1.00000
     82     -11.0315      1.00000
     83     -10.9890      1.00000
     84     -10.9447      1.00000
     85     -10.8292      1.00000
     86     -10.2860      1.00000
     87     -10.1486      1.00000
     88     -10.0325      1.00000
     89      -9.9381      1.00000
     90      -9.8292      1.00000
     91      -9.8031      1.00000
     92      -9.6039      1.00000
     93      -9.1637      1.00000
     94      -9.0717      1.00000
     95      -9.0537      1.00000
     96      -9.0416      1.00000
     97      -8.9372      1.00000
     98      -8.9262      1.00000
     99      -8.9033      1.00000
    100      -8.9027      1.00000
    101      -8.8907      1.00000
    102      -8.6029      1.00000
    103      -8.6006      1.00000
    104      -8.5488      1.00000
    105      -8.4155      1.00000
    106      -8.3886      1.00000
    107      -8.3426      1.00000
    108      -8.2713      1.00000
    109      -8.0583      1.00000
    110      -8.0434      1.00000
    111      -7.9628      1.00000
    112      -7.9509      1.00000
    113      -7.9207      1.00000
    114      -7.8905      1.00000
    115      -7.8737      1.00000
    116      -7.8482      1.00000
    117      -7.8022      1.00000
    118      -7.7612      1.00000
    119      -7.7288      1.00000
    120      -7.7018      1.00000
    121      -7.6337      1.00000
    122      -7.2845      1.00000
    123      -7.1647      1.00000
    124      -7.1358      1.00000
    125      -7.1219      1.00000
    126      -7.0925      1.00000
    127      -7.0819      1.00000
    128      -6.9663      1.00000
    129      -6.9436      1.00000
    130      -6.8371      1.00000
    131      -6.7121      1.00000
    132      -6.6661      1.00000
    133      -6.5787      1.00000
    134      -6.5630      1.00000
    135      -6.5071      1.00000
    136      -6.4541      1.00000
    137      -6.4120      1.00000
    138      -6.3872      1.00000
    139      -6.3476      1.00000
    140      -6.3198      1.00000
    141      -6.2610      1.00000
    142      -6.2499      1.00000
    143      -6.2110      1.00000
    144      -5.9407      1.00000
    145      -5.9110      1.00000
    146      -5.8900      1.00000
    147      -5.8757      1.00000
    148      -5.8592      1.00000
    149      -5.8416      1.00000
    150      -5.8248      1.00000
    151      -5.8173      1.00000
    152      -5.7767      1.00000
    153      -5.7629      1.00000
    154      -5.7441      1.00000
    155      -5.7240      1.00000
    156      -5.6818      1.00000
    157      -5.6413      1.00000
    158      -5.6350      1.00000
    159      -5.5888      1.00000
    160      -5.5759      1.00000
    161      -5.5457      1.00000
    162      -5.5313      1.00000
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    166      -5.4005      1.00000
    167      -5.3773      1.00000
    168      -5.3675      1.00000
    169      -5.3314      1.00000
    170      -5.2950      1.00000
    171      -5.2870      1.00000
    172      -5.2591      1.00000
    173      -5.2540      1.00000
    174      -5.2387      1.00000
    175      -5.2108      1.00000
    176      -5.2089      1.00000
    177      -5.1812      1.00000
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    179      -5.1338      1.00000
    180      -5.0455      1.00000
    181      -5.0004      1.00000
    182      -4.9333      1.00000
    183      -4.9110      1.00000
    184      -4.9053      1.00000
    185      -4.8495      1.00000
    186      -4.7889      1.00000
    187      -4.7739      1.00000
    188      -4.7432      1.00000
    189      -4.6629      1.00000
    190      -4.6412      1.00000
    191      -4.6264      1.00000
    192      -4.6193      1.00000
    193      -4.6065      1.00000
    194      -4.5654      1.00000
    195      -4.5472      1.00000
    196      -4.5067      1.00000
    197      -4.4718      1.00000
    198      -4.4224      1.00000
    199      -4.3931      1.00000
    200      -4.3140      1.00000
    201      -4.2245      1.00000
    202      -4.2063      1.00000
    203      -4.0901      1.00000
    204      -4.0777      1.00000
    205      -4.0300      1.00000
    206      -4.0116      1.00000
    207      -3.9963      1.00000
    208      -3.9473      1.00000
    209      -3.9069      1.00000
    210      -3.8294      1.00000
    211      -3.7777      1.00000
    212      -3.6103      1.00000
    213      -3.5734      1.00000
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    215      -3.3769      1.00000
    216      -3.3590      1.00000
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    223      -2.6268      1.00000
    224      -2.5264      1.00000
    225      -2.4727      1.00000
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    227      -2.4355      1.00000
    228      -2.3930      1.00000
    229      -2.3617      1.00000
    230      -2.2872      1.00000
    231      -2.2656      1.00000
    232      -2.2369      1.00000
    233      -2.1593      1.00000
    234      -2.1191      1.00000
    235      -2.0926      1.00000
    236      -2.0872      1.00000
    237      -2.0610      1.00000
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    239      -1.9742      1.00000
    240      -1.9433      1.00000
    241      -1.9233      1.00000
    242      -1.8744      1.00000
    243      -1.8128      1.00000
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    245      -1.6484      1.00000
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    250      -1.5835      1.00000
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    253      -1.4291      1.00000
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    255      -1.3759      1.00000
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    260      -1.2451      1.00000
    261      -1.2054      1.00000
    262      -1.1840      1.00000
    263      -1.1786      1.00000
    264      -1.1374      1.00000
    265      -1.1194      1.00000
    266      -1.0680      1.00000
    267      -0.8768      0.00000
    268      -0.7884      0.00000
    269      -0.4741      0.00000
    270      -0.3328      0.00000
    271      -0.2350      0.00000
    272      -0.1489      0.00000
    273      -0.1351      0.00000
    274      -0.0721      0.00000
    275      -0.0130      0.00000
    276       0.2288      0.00000
    277       0.2346      0.00000
    278       0.2613      0.00000
    279       0.2705      0.00000
    280       0.3443      0.00000
    281       0.3502      0.00000
    282       0.3719      0.00000
    283       0.3982      0.00000
    284       0.4290      0.00000
    285       0.4439      0.00000
    286       0.5420      0.00000
    287       0.6015      0.00000
    288       0.6334      0.00000
    289       0.6554      0.00000
    290       0.6602      0.00000
    291       0.7031      0.00000
    292       0.7613      0.00000
    293       1.9926      0.00000
    294       2.1098      0.00000
    295       2.1419      0.00000
    296       2.1679      0.00000
    297       2.2209      0.00000
    298       2.2323      0.00000
    299       2.7030      0.00000
    300       2.7543      0.00000
    301       2.8201      0.00000
    302       2.8519      0.00000
    303       2.8973      0.00000
    304       2.9073      0.00000
    305       2.9658      0.00000
    306       3.0387      0.00000
    307       3.1129      0.00000
    308       3.1358      0.00000
    309       3.1473      0.00000
    310       3.1941      0.00000
    311       3.2069      0.00000
    312       3.4777      0.00000
    313       3.5015      0.00000
    314       3.5885      0.00000
    315       3.7001      0.00000
    316       3.7233      0.00000
    317       3.7366      0.00000
    318       3.7873      0.00000
    319       3.8390      0.00000
    320       3.8796      0.00000
    321       3.9206      0.00000
    322       4.0025      0.00000
    323       4.0654      0.00000
    324       4.1724      0.00000
    325       4.3440      0.00000
    326       4.3894      0.00000
    327       4.5557      0.00000
    328       4.6579      0.00000
    329       4.7130      0.00000
    330       4.8024      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.6280      1.00000
      2     -24.5662      1.00000
      3     -24.5001      1.00000
      4     -24.4713      1.00000
      5     -24.4442      1.00000
      6     -24.4271      1.00000
      7     -24.4072      1.00000
      8     -24.3312      1.00000
      9     -24.3239      1.00000
     10     -24.3102      1.00000
     11     -24.2989      1.00000
     12     -24.2856      1.00000
     13     -19.4374      1.00000
     14     -19.3923      1.00000
     15     -19.3424      1.00000
     16     -19.3075      1.00000
     17     -19.2898      1.00000
     18     -19.2841      1.00000
     19     -19.2570      1.00000
     20     -19.2387      1.00000
     21     -19.2150      1.00000
     22     -19.1910      1.00000
     23     -19.1540      1.00000
     24     -19.1109      1.00000
     25     -18.5995      1.00000
     26     -18.5522      1.00000
     27     -18.5279      1.00000
     28     -18.5042      1.00000
     29     -18.4701      1.00000
     30     -18.4543      1.00000
     31     -18.4104      1.00000
     32     -16.8464      1.00000
     33     -16.8383      1.00000
     34     -16.8013      1.00000
     35     -16.7624      1.00000
     36     -16.7396      1.00000
     37     -16.7070      1.00000
     38     -16.6332      1.00000
     39     -16.5782      1.00000
     40     -16.5293      1.00000
     41     -16.5268      1.00000
     42     -16.4901      1.00000
     43     -16.4606      1.00000
     44     -16.4385      1.00000
     45     -16.4277      1.00000
     46     -16.3618      1.00000
     47     -16.3296      1.00000
     48     -16.0186      1.00000
     49     -16.0036      1.00000
     50     -15.5888      1.00000
     51     -15.5397      1.00000
     52     -15.5249      1.00000
     53     -15.5085      1.00000
     54     -15.4614      1.00000
     55     -15.4496      1.00000
     56     -14.3090      1.00000
     57     -14.2687      1.00000
     58     -14.2299      1.00000
     59     -14.1880      1.00000
     60     -14.1580      1.00000
     61     -14.1224      1.00000
     62     -12.8174      1.00000
     63     -12.7972      1.00000
     64     -12.7420      1.00000
     65     -12.7122      1.00000
     66     -12.6818      1.00000
     67     -12.6322      1.00000
     68     -11.9326      1.00000
     69     -11.8492      1.00000
     70     -11.8323      1.00000
     71     -11.7852      1.00000
     72     -11.7586      1.00000
     73     -11.7183      1.00000
     74     -11.3035      1.00000
     75     -11.1628      1.00000
     76     -11.1614      1.00000
     77     -11.1260      1.00000
     78     -11.1167      1.00000
     79     -11.0848      1.00000
     80     -11.0768      1.00000
     81     -11.0361      1.00000
     82     -11.0165      1.00000
     83     -10.9850      1.00000
     84     -10.9381      1.00000
     85     -10.8869      1.00000
     86     -10.2204      1.00000
     87     -10.1547      1.00000
     88     -10.0922      1.00000
     89     -10.0232      1.00000
     90      -9.9226      1.00000
     91      -9.8061      1.00000
     92      -9.2595      1.00000
     93      -9.1871      1.00000
     94      -9.1170      1.00000
     95      -9.0785      1.00000
     96      -9.0532      1.00000
     97      -9.0443      1.00000
     98      -8.9721      1.00000
     99      -8.9048      1.00000
    100      -8.8380      1.00000
    101      -8.8017      1.00000
    102      -8.6877      1.00000
    103      -8.6809      1.00000
    104      -8.5414      1.00000
    105      -8.4026      1.00000
    106      -8.3450      1.00000
    107      -8.2988      1.00000
    108      -8.2407      1.00000
    109      -8.1477      1.00000
    110      -8.0315      1.00000
    111      -7.9624      1.00000
    112      -7.9469      1.00000
    113      -7.9320      1.00000
    114      -7.8864      1.00000
    115      -7.8800      1.00000
    116      -7.8279      1.00000
    117      -7.7936      1.00000
    118      -7.7530      1.00000
    119      -7.7256      1.00000
    120      -7.6953      1.00000
    121      -7.6690      1.00000
    122      -7.1894      1.00000
    123      -7.1715      1.00000
    124      -7.1397      1.00000
    125      -7.1246      1.00000
    126      -7.0944      1.00000
    127      -7.0636      1.00000
    128      -7.0336      1.00000
    129      -6.9074      1.00000
    130      -6.8102      1.00000
    131      -6.7597      1.00000
    132      -6.6846      1.00000
    133      -6.5708      1.00000
    134      -6.5543      1.00000
    135      -6.4961      1.00000
    136      -6.4604      1.00000
    137      -6.4242      1.00000
    138      -6.3810      1.00000
    139      -6.3684      1.00000
    140      -6.2866      1.00000
    141      -6.2796      1.00000
    142      -6.2723      1.00000
    143      -6.1978      1.00000
    144      -5.9359      1.00000
    145      -5.9335      1.00000
    146      -5.8945      1.00000
    147      -5.8871      1.00000
    148      -5.8514      1.00000
    149      -5.8417      1.00000
    150      -5.8013      1.00000
    151      -5.7942      1.00000
    152      -5.7730      1.00000
    153      -5.7459      1.00000
    154      -5.7297      1.00000
    155      -5.7036      1.00000
    156      -5.6850      1.00000
    157      -5.6712      1.00000
    158      -5.6430      1.00000
    159      -5.5934      1.00000
    160      -5.5648      1.00000
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    170      -5.3455      1.00000
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    174      -5.1963      1.00000
    175      -5.1921      1.00000
    176      -5.1555      1.00000
    177      -5.1237      1.00000
    178      -5.1129      1.00000
    179      -5.0402      1.00000
    180      -5.0211      1.00000
    181      -4.9875      1.00000
    182      -4.9813      1.00000
    183      -4.9173      1.00000
    184      -4.9074      1.00000
    185      -4.8650      1.00000
    186      -4.8133      1.00000
    187      -4.7764      1.00000
    188      -4.7482      1.00000
    189      -4.6936      1.00000
    190      -4.6677      1.00000
    191      -4.6517      1.00000
    192      -4.5888      1.00000
    193      -4.5804      1.00000
    194      -4.5702      1.00000
    195      -4.5477      1.00000
    196      -4.5226      1.00000
    197      -4.4643      1.00000
    198      -4.4527      1.00000
    199      -4.4003      1.00000
    200      -4.3072      1.00000
    201      -4.2366      1.00000
    202      -4.2017      1.00000
    203      -4.0865      1.00000
    204      -4.0722      1.00000
    205      -4.0528      1.00000
    206      -4.0164      1.00000
    207      -3.9984      1.00000
    208      -3.9606      1.00000
    209      -3.9075      1.00000
    210      -3.8258      1.00000
    211      -3.7728      1.00000
    212      -3.6436      1.00000
    213      -3.5666      1.00000
    214      -3.4699      1.00000
    215      -3.3714      1.00000
    216      -3.3051      1.00000
    217      -3.2318      1.00000
    218      -3.1929      1.00000
    219      -3.0973      1.00000
    220      -2.9933      1.00000
    221      -2.7298      1.00000
    222      -2.6908      1.00000
    223      -2.6653      1.00000
    224      -2.6084      1.00000
    225      -2.5425      1.00000
    226      -2.4694      1.00000
    227      -2.4131      1.00000
    228      -2.3969      1.00000
    229      -2.3640      1.00000
    230      -2.2770      1.00000
    231      -2.2677      1.00000
    232      -2.2141      1.00000
    233      -2.2004      1.00000
    234      -2.1116      1.00000
    235      -2.0906      1.00000
    236      -2.0738      1.00000
    237      -2.0555      1.00000
    238      -2.0319      1.00000
    239      -2.0037      1.00000
    240      -1.9693      1.00000
    241      -1.9182      1.00000
    242      -1.8396      1.00000
    243      -1.7952      1.00000
    244      -1.7617      1.00000
    245      -1.6349      1.00000
    246      -1.6252      1.00000
    247      -1.6179      1.00000
    248      -1.5983      1.00000
    249      -1.5890      1.00000
    250      -1.5762      1.00000
    251      -1.4727      1.00000
    252      -1.4182      1.00000
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    255      -1.3592      1.00000
    256      -1.3489      1.00000
    257      -1.3380      1.00000
    258      -1.3051      1.00000
    259      -1.2912      1.00000
    260      -1.2231      1.00000
    261      -1.2215      1.00000
    262      -1.2048      1.00000
    263      -1.1818      1.00000
    264      -1.1591      1.00000
    265      -1.1076      1.00000
    266      -1.0954      1.00000
    267      -0.8779      0.00000
    268      -0.7883      0.00000
    269      -0.4728      0.00000
    270      -0.3171      0.00000
    271      -0.2564      0.00000
    272      -0.1496      0.00000
    273      -0.1370      0.00000
    274      -0.0648      0.00000
    275      -0.0194      0.00000
    276       0.2409      0.00000
    277       0.2467      0.00000
    278       0.2704      0.00000
    279       0.2797      0.00000
    280       0.3089      0.00000
    281       0.3496      0.00000
    282       0.3881      0.00000
    283       0.4018      0.00000
    284       0.4241      0.00000
    285       0.4379      0.00000
    286       0.5383      0.00000
    287       0.6025      0.00000
    288       0.6117      0.00000
    289       0.6545      0.00000
    290       0.6736      0.00000
    291       0.7108      0.00000
    292       0.7532      0.00000
    293       2.0166      0.00000
    294       2.1172      0.00000
    295       2.1340      0.00000
    296       2.1706      0.00000
    297       2.2014      0.00000
    298       2.2286      0.00000
    299       2.7061      0.00000
    300       2.8090      0.00000
    301       2.8235      0.00000
    302       2.8610      0.00000
    303       2.8975      0.00000
    304       2.9594      0.00000
    305       3.0015      0.00000
    306       3.0671      0.00000
    307       3.0829      0.00000
    308       3.1366      0.00000
    309       3.1444      0.00000
    310       3.1695      0.00000
    311       3.1859      0.00000
    312       3.2127      0.00000
    313       3.4848      0.00000
    314       3.4899      0.00000
    315       3.5277      0.00000
    316       3.6411      0.00000
    317       3.7930      0.00000
    318       3.8415      0.00000
    319       3.8720      0.00000
    320       3.9716      0.00000
    321       4.1069      0.00000
    322       4.1689      0.00000
    323       4.2157      0.00000
    324       4.2604      0.00000
    325       4.3278      0.00000
    326       4.3524      0.00000
    327       4.3983      0.00000
    328       4.6435      0.00000
    329       4.7344      0.00000
    330       4.7534      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.6280      1.00000
      2     -24.5665      1.00000
      3     -24.4978      1.00000
      4     -24.4744      1.00000
      5     -24.4425      1.00000
      6     -24.4280      1.00000
      7     -24.4071      1.00000
      8     -24.3321      1.00000
      9     -24.3185      1.00000
     10     -24.3149      1.00000
     11     -24.2992      1.00000
     12     -24.2849      1.00000
     13     -19.4388      1.00000
     14     -19.3893      1.00000
     15     -19.3438      1.00000
     16     -19.3047      1.00000
     17     -19.2902      1.00000
     18     -19.2796      1.00000
     19     -19.2720      1.00000
     20     -19.2299      1.00000
     21     -19.2106      1.00000
     22     -19.2024      1.00000
     23     -19.1408      1.00000
     24     -19.1180      1.00000
     25     -18.5998      1.00000
     26     -18.5451      1.00000
     27     -18.5359      1.00000
     28     -18.5043      1.00000
     29     -18.4708      1.00000
     30     -18.4537      1.00000
     31     -18.4090      1.00000
     32     -16.8396      1.00000
     33     -16.8224      1.00000
     34     -16.8064      1.00000
     35     -16.7779      1.00000
     36     -16.7589      1.00000
     37     -16.6920      1.00000
     38     -16.6124      1.00000
     39     -16.5803      1.00000
     40     -16.5608      1.00000
     41     -16.5206      1.00000
     42     -16.4990      1.00000
     43     -16.4658      1.00000
     44     -16.4402      1.00000
     45     -16.4042      1.00000
     46     -16.3701      1.00000
     47     -16.3163      1.00000
     48     -16.0230      1.00000
     49     -16.0034      1.00000
     50     -15.5858      1.00000
     51     -15.5364      1.00000
     52     -15.5267      1.00000
     53     -15.5098      1.00000
     54     -15.4732      1.00000
     55     -15.4404      1.00000
     56     -14.3117      1.00000
     57     -14.2651      1.00000
     58     -14.2305      1.00000
     59     -14.1883      1.00000
     60     -14.1554      1.00000
     61     -14.1247      1.00000
     62     -12.8391      1.00000
     63     -12.7682      1.00000
     64     -12.7514      1.00000
     65     -12.7129      1.00000
     66     -12.6713      1.00000
     67     -12.6404      1.00000
     68     -11.9264      1.00000
     69     -11.8810      1.00000
     70     -11.8056      1.00000
     71     -11.7944      1.00000
     72     -11.7392      1.00000
     73     -11.7289      1.00000
     74     -11.2643      1.00000
     75     -11.2367      1.00000
     76     -11.1404      1.00000
     77     -11.1233      1.00000
     78     -11.1112      1.00000
     79     -11.0987      1.00000
     80     -11.0729      1.00000
     81     -11.0217      1.00000
     82     -11.0199      1.00000
     83     -10.9825      1.00000
     84     -10.9317      1.00000
     85     -10.8927      1.00000
     86     -10.2251      1.00000
     87     -10.1329      1.00000
     88     -10.0662      1.00000
     89     -10.0655      1.00000
     90      -9.9073      1.00000
     91      -9.8255      1.00000
     92      -9.2886      1.00000
     93      -9.1553      1.00000
     94      -9.1130      1.00000
     95      -9.1056      1.00000
     96      -9.0352      1.00000
     97      -9.0169      1.00000
     98      -8.9778      1.00000
     99      -8.9120      1.00000
    100      -8.8290      1.00000
    101      -8.8060      1.00000
    102      -8.6999      1.00000
    103      -8.6859      1.00000
    104      -8.5134      1.00000
    105      -8.4331      1.00000
    106      -8.3648      1.00000
    107      -8.2662      1.00000
    108      -8.2441      1.00000
    109      -8.1509      1.00000
    110      -8.0403      1.00000
    111      -7.9512      1.00000
    112      -7.9450      1.00000
    113      -7.9329      1.00000
    114      -7.8848      1.00000
    115      -7.8791      1.00000
    116      -7.8354      1.00000
    117      -7.7838      1.00000
    118      -7.7539      1.00000
    119      -7.7282      1.00000
    120      -7.6997      1.00000
    121      -7.6674      1.00000
    122      -7.2087      1.00000
    123      -7.1886      1.00000
    124      -7.1286      1.00000
    125      -7.1186      1.00000
    126      -7.1073      1.00000
    127      -7.0613      1.00000
    128      -7.0220      1.00000
    129      -6.8790      1.00000
    130      -6.7875      1.00000
    131      -6.7287      1.00000
    132      -6.7101      1.00000
    133      -6.6055      1.00000
    134      -6.5592      1.00000
    135      -6.5000      1.00000
    136      -6.4651      1.00000
    137      -6.4367      1.00000
    138      -6.3994      1.00000
    139      -6.3574      1.00000
    140      -6.2952      1.00000
    141      -6.2639      1.00000
    142      -6.2384      1.00000
    143      -6.2219      1.00000
    144      -5.9419      1.00000
    145      -5.9230      1.00000
    146      -5.8985      1.00000
    147      -5.8910      1.00000
    148      -5.8538      1.00000
    149      -5.8307      1.00000
    150      -5.8277      1.00000
    151      -5.7762      1.00000
    152      -5.7541      1.00000
    153      -5.7383      1.00000
    154      -5.7355      1.00000
    155      -5.7166      1.00000
    156      -5.6738      1.00000
    157      -5.6585      1.00000
    158      -5.5987      1.00000
    159      -5.5806      1.00000
    160      -5.5760      1.00000
    161      -5.5528      1.00000
    162      -5.5425      1.00000
    163      -5.5165      1.00000
    164      -5.5084      1.00000
    165      -5.4515      1.00000
    166      -5.4387      1.00000
    167      -5.4234      1.00000
    168      -5.3984      1.00000
    169      -5.3853      1.00000
    170      -5.3394      1.00000
    171      -5.3268      1.00000
    172      -5.2768      1.00000
    173      -5.2622      1.00000
    174      -5.2078      1.00000
    175      -5.1890      1.00000
    176      -5.1475      1.00000
    177      -5.1187      1.00000
    178      -5.1097      1.00000
    179      -5.0797      1.00000
    180      -5.0213      1.00000
    181      -5.0058      1.00000
    182      -4.9272      1.00000
    183      -4.9060      1.00000
    184      -4.8923      1.00000
    185      -4.8562      1.00000
    186      -4.8266      1.00000
    187      -4.7793      1.00000
    188      -4.7537      1.00000
    189      -4.6832      1.00000
    190      -4.6497      1.00000
    191      -4.6283      1.00000
    192      -4.5981      1.00000
    193      -4.5797      1.00000
    194      -4.5595      1.00000
    195      -4.5521      1.00000
    196      -4.5371      1.00000
    197      -4.4751      1.00000
    198      -4.4563      1.00000
    199      -4.4086      1.00000
    200      -4.3532      1.00000
    201      -4.2149      1.00000
    202      -4.1873      1.00000
    203      -4.1051      1.00000
    204      -4.0599      1.00000
    205      -4.0346      1.00000
    206      -4.0093      1.00000
    207      -3.9944      1.00000
    208      -3.9607      1.00000
    209      -3.9547      1.00000
    210      -3.8037      1.00000
    211      -3.6935      1.00000
    212      -3.6412      1.00000
    213      -3.5961      1.00000
    214      -3.5027      1.00000
    215      -3.3924      1.00000
    216      -3.3138      1.00000
    217      -3.2420      1.00000
    218      -3.1731      1.00000
    219      -3.0952      1.00000
    220      -2.9778      1.00000
    221      -2.7185      1.00000
    222      -2.6902      1.00000
    223      -2.6543      1.00000
    224      -2.6037      1.00000
    225      -2.5586      1.00000
    226      -2.5208      1.00000
    227      -2.4080      1.00000
    228      -2.3827      1.00000
    229      -2.3247      1.00000
    230      -2.3215      1.00000
    231      -2.2561      1.00000
    232      -2.1969      1.00000
    233      -2.1801      1.00000
    234      -2.1356      1.00000
    235      -2.0957      1.00000
    236      -2.0826      1.00000
    237      -2.0548      1.00000
    238      -2.0286      1.00000
    239      -2.0158      1.00000
    240      -1.9257      1.00000
    241      -1.9122      1.00000
    242      -1.8665      1.00000
    243      -1.7922      1.00000
    244      -1.7677      1.00000
    245      -1.6412      1.00000
    246      -1.6351      1.00000
    247      -1.6171      1.00000
    248      -1.5952      1.00000
    249      -1.5864      1.00000
    250      -1.5711      1.00000
    251      -1.4666      1.00000
    252      -1.4197      1.00000
    253      -1.3987      1.00000
    254      -1.3834      1.00000
    255      -1.3651      1.00000
    256      -1.3470      1.00000
    257      -1.3257      1.00000
    258      -1.3194      1.00000
    259      -1.2863      1.00000
    260      -1.2645      1.00000
    261      -1.2204      1.00000
    262      -1.1905      1.00000
    263      -1.1822      1.00000
    264      -1.1493      1.00000
    265      -1.1107      1.00000
    266      -1.0784      1.00000
    267      -0.8820      0.00000
    268      -0.7894      0.00000
    269      -0.4746      0.00000
    270      -0.3161      0.00000
    271      -0.2567      0.00000
    272      -0.1450      0.00000
    273      -0.1293      0.00000
    274      -0.0744      0.00000
    275      -0.0199      0.00000
    276       0.2378      0.00000
    277       0.2497      0.00000
    278       0.2628      0.00000
    279       0.2831      0.00000
    280       0.3239      0.00000
    281       0.3540      0.00000
    282       0.3842      0.00000
    283       0.3959      0.00000
    284       0.4206      0.00000
    285       0.4253      0.00000
    286       0.5437      0.00000
    287       0.6115      0.00000
    288       0.6175      0.00000
    289       0.6540      0.00000
    290       0.6748      0.00000
    291       0.7025      0.00000
    292       0.7516      0.00000
    293       2.0135      0.00000
    294       2.0901      0.00000
    295       2.1497      0.00000
    296       2.1776      0.00000
    297       2.2097      0.00000
    298       2.2284      0.00000
    299       2.7278      0.00000
    300       2.7658      0.00000
    301       2.8262      0.00000
    302       2.8947      0.00000
    303       2.9140      0.00000
    304       2.9391      0.00000
    305       2.9744      0.00000
    306       3.0516      0.00000
    307       3.1109      0.00000
    308       3.1292      0.00000
    309       3.1411      0.00000
    310       3.1811      0.00000
    311       3.1934      0.00000
    312       3.2084      0.00000
    313       3.4678      0.00000
    314       3.5064      0.00000
    315       3.5500      0.00000
    316       3.6129      0.00000
    317       3.7798      0.00000
    318       3.8000      0.00000
    319       3.9010      0.00000
    320       3.9575      0.00000
    321       4.1524      0.00000
    322       4.1700      0.00000
    323       4.1898      0.00000
    324       4.2616      0.00000
    325       4.3299      0.00000
    326       4.3552      0.00000
    327       4.4542      0.00000
    328       4.6559      0.00000
    329       4.6812      0.00000
    330       4.7593      0.00000

 k-point     4 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.6281      1.00000
      2     -24.5665      1.00000
      3     -24.4975      1.00000
      4     -24.4742      1.00000
      5     -24.4450      1.00000
      6     -24.4258      1.00000
      7     -24.4069      1.00000
      8     -24.3299      1.00000
      9     -24.3198      1.00000
     10     -24.3130      1.00000
     11     -24.3072      1.00000
     12     -24.2802      1.00000
     13     -19.4382      1.00000
     14     -19.3889      1.00000
     15     -19.3450      1.00000
     16     -19.3049      1.00000
     17     -19.2850      1.00000
     18     -19.2799      1.00000
     19     -19.2704      1.00000
     20     -19.2351      1.00000
     21     -19.2147      1.00000
     22     -19.2004      1.00000
     23     -19.1402      1.00000
     24     -19.1186      1.00000
     25     -18.6007      1.00000
     26     -18.5451      1.00000
     27     -18.5339      1.00000
     28     -18.5092      1.00000
     29     -18.4705      1.00000
     30     -18.4486      1.00000
     31     -18.4070      1.00000
     32     -16.8537      1.00000
     33     -16.8339      1.00000
     34     -16.8108      1.00000
     35     -16.8021      1.00000
     36     -16.7721      1.00000
     37     -16.6185      1.00000
     38     -16.5879      1.00000
     39     -16.5721      1.00000
     40     -16.5520      1.00000
     41     -16.5263      1.00000
     42     -16.5061      1.00000
     43     -16.4759      1.00000
     44     -16.4457      1.00000
     45     -16.4260      1.00000
     46     -16.3678      1.00000
     47     -16.3194      1.00000
     48     -16.0227      1.00000
     49     -16.0041      1.00000
     50     -15.5888      1.00000
     51     -15.5372      1.00000
     52     -15.5334      1.00000
     53     -15.5036      1.00000
     54     -15.4691      1.00000
     55     -15.4324      1.00000
     56     -14.3202      1.00000
     57     -14.2715      1.00000
     58     -14.2217      1.00000
     59     -14.2073      1.00000
     60     -14.1511      1.00000
     61     -14.1180      1.00000
     62     -12.8444      1.00000
     63     -12.7741      1.00000
     64     -12.7320      1.00000
     65     -12.7211      1.00000
     66     -12.6543      1.00000
     67     -12.6374      1.00000
     68     -11.9398      1.00000
     69     -11.8481      1.00000
     70     -11.7979      1.00000
     71     -11.7801      1.00000
     72     -11.7435      1.00000
     73     -11.7257      1.00000
     74     -11.4197      1.00000
     75     -11.1868      1.00000
     76     -11.1680      1.00000
     77     -11.1205      1.00000
     78     -11.1022      1.00000
     79     -11.0774      1.00000
     80     -11.0443      1.00000
     81     -11.0207      1.00000
     82     -11.0065      1.00000
     83     -10.9910      1.00000
     84     -10.9232      1.00000
     85     -10.8968      1.00000
     86     -10.2342      1.00000
     87     -10.1447      1.00000
     88     -10.1182      1.00000
     89     -10.0527      1.00000
     90      -9.8565      1.00000
     91      -9.7483      1.00000
     92      -9.2879      1.00000
     93      -9.1641      1.00000
     94      -9.1366      1.00000
     95      -9.1100      1.00000
     96      -9.0618      1.00000
     97      -9.0387      1.00000
     98      -8.9953      1.00000
     99      -8.8499      1.00000
    100      -8.8198      1.00000
    101      -8.8080      1.00000
    102      -8.6946      1.00000
    103      -8.6845      1.00000
    104      -8.5836      1.00000
    105      -8.5441      1.00000
    106      -8.2866      1.00000
    107      -8.2335      1.00000
    108      -8.2080      1.00000
    109      -8.1421      1.00000
    110      -8.0395      1.00000
    111      -7.9547      1.00000
    112      -7.9440      1.00000
    113      -7.9325      1.00000
    114      -7.8849      1.00000
    115      -7.8693      1.00000
    116      -7.8631      1.00000
    117      -7.7951      1.00000
    118      -7.7453      1.00000
    119      -7.7368      1.00000
    120      -7.6777      1.00000
    121      -7.6634      1.00000
    122      -7.2091      1.00000
    123      -7.1887      1.00000
    124      -7.1400      1.00000
    125      -7.1356      1.00000
    126      -7.0734      1.00000
    127      -7.0269      1.00000
    128      -6.8928      1.00000
    129      -6.8726      1.00000
    130      -6.8223      1.00000
    131      -6.7481      1.00000
    132      -6.7282      1.00000
    133      -6.7181      1.00000
    134      -6.5790      1.00000
    135      -6.5567      1.00000
    136      -6.5029      1.00000
    137      -6.4395      1.00000
    138      -6.3708      1.00000
    139      -6.3273      1.00000
    140      -6.2877      1.00000
    141      -6.2706      1.00000
    142      -6.2177      1.00000
    143      -6.1813      1.00000
    144      -5.9348      1.00000
    145      -5.9259      1.00000
    146      -5.9042      1.00000
    147      -5.8912      1.00000
    148      -5.8844      1.00000
    149      -5.8650      1.00000
    150      -5.8205      1.00000
    151      -5.7922      1.00000
    152      -5.7654      1.00000
    153      -5.7397      1.00000
    154      -5.7378      1.00000
    155      -5.6962      1.00000
    156      -5.6623      1.00000
    157      -5.6347      1.00000
    158      -5.6090      1.00000
    159      -5.5945      1.00000
    160      -5.5741      1.00000
    161      -5.5518      1.00000
    162      -5.5341      1.00000
    163      -5.5173      1.00000
    164      -5.5091      1.00000
    165      -5.4936      1.00000
    166      -5.4421      1.00000
    167      -5.4092      1.00000
    168      -5.3690      1.00000
    169      -5.3531      1.00000
    170      -5.2989      1.00000
    171      -5.2866      1.00000
    172      -5.2649      1.00000
    173      -5.2520      1.00000
    174      -5.2230      1.00000
    175      -5.2058      1.00000
    176      -5.1443      1.00000
    177      -5.1298      1.00000
    178      -5.1123      1.00000
    179      -5.0607      1.00000
    180      -5.0337      1.00000
    181      -4.9805      1.00000
    182      -4.9648      1.00000
    183      -4.9094      1.00000
    184      -4.8860      1.00000
    185      -4.8552      1.00000
    186      -4.8264      1.00000
    187      -4.7756      1.00000
    188      -4.7401      1.00000
    189      -4.6921      1.00000
    190      -4.6710      1.00000
    191      -4.6423      1.00000
    192      -4.6192      1.00000
    193      -4.5994      1.00000
    194      -4.5853      1.00000
    195      -4.5729      1.00000
    196      -4.5344      1.00000
    197      -4.4409      1.00000
    198      -4.4172      1.00000
    199      -4.4063      1.00000
    200      -4.2808      1.00000
    201      -4.2165      1.00000
    202      -4.1750      1.00000
    203      -4.1010      1.00000
    204      -4.0622      1.00000
    205      -4.0299      1.00000
    206      -4.0116      1.00000
    207      -3.9875      1.00000
    208      -3.9680      1.00000
    209      -3.9349      1.00000
    210      -3.8829      1.00000
    211      -3.7229      1.00000
    212      -3.6960      1.00000
    213      -3.6093      1.00000
    214      -3.3989      1.00000
    215      -3.3806      1.00000
    216      -3.3219      1.00000
    217      -3.3123      1.00000
    218      -3.2665      1.00000
    219      -3.0873      1.00000
    220      -2.9826      1.00000
    221      -2.7118      1.00000
    222      -2.6801      1.00000
    223      -2.5927      1.00000
    224      -2.5427      1.00000
    225      -2.5072      1.00000
    226      -2.4947      1.00000
    227      -2.4372      1.00000
    228      -2.4162      1.00000
    229      -2.3298      1.00000
    230      -2.2663      1.00000
    231      -2.2582      1.00000
    232      -2.2171      1.00000
    233      -2.1762      1.00000
    234      -2.1118      1.00000
    235      -2.1006      1.00000
    236      -2.0935      1.00000
    237      -2.0642      1.00000
    238      -2.0447      1.00000
    239      -2.0172      1.00000
    240      -1.9524      1.00000
    241      -1.9104      1.00000
    242      -1.8558      1.00000
    243      -1.7987      1.00000
    244      -1.7577      1.00000
    245      -1.6706      1.00000
    246      -1.6397      1.00000
    247      -1.6153      1.00000
    248      -1.6027      1.00000
    249      -1.5908      1.00000
    250      -1.5693      1.00000
    251      -1.4767      1.00000
    252      -1.3996      1.00000
    253      -1.3907      1.00000
    254      -1.3866      1.00000
    255      -1.3697      1.00000
    256      -1.3551      1.00000
    257      -1.3254      1.00000
    258      -1.3142      1.00000
    259      -1.2782      1.00000
    260      -1.2231      1.00000
    261      -1.2221      1.00000
    262      -1.1962      1.00000
    263      -1.1859      1.00000
    264      -1.1556      1.00000
    265      -1.1441      1.00000
    266      -1.0696      1.00000
    267      -0.8812      0.00000
    268      -0.7893      0.00000
    269      -0.4742      0.00000
    270      -0.3360      0.00000
    271      -0.2374      0.00000
    272      -0.1595      0.00000
    273      -0.1363      0.00000
    274      -0.0568      0.00000
    275      -0.0150      0.00000
    276       0.2349      0.00000
    277       0.2465      0.00000
    278       0.2509      0.00000
    279       0.2842      0.00000
    280       0.3284      0.00000
    281       0.3558      0.00000
    282       0.3698      0.00000
    283       0.4225      0.00000
    284       0.4241      0.00000
    285       0.4529      0.00000
    286       0.4976      0.00000
    287       0.5794      0.00000
    288       0.6132      0.00000
    289       0.6549      0.00000
    290       0.6597      0.00000
    291       0.7463      0.00000
    292       0.7575      0.00000
    293       2.0075      0.00000
    294       2.0935      0.00000
    295       2.1544      0.00000
    296       2.1774      0.00000
    297       2.2106      0.00000
    298       2.2516      0.00000
    299       2.7179      0.00000
    300       2.7486      0.00000
    301       2.8046      0.00000
    302       2.9016      0.00000
    303       2.9327      0.00000
    304       2.9468      0.00000
    305       2.9776      0.00000
    306       3.0545      0.00000
    307       3.1071      0.00000
    308       3.1290      0.00000
    309       3.1466      0.00000
    310       3.1773      0.00000
    311       3.1871      0.00000
    312       3.2130      0.00000
    313       3.5080      0.00000
    314       3.5864      0.00000
    315       3.6500      0.00000
    316       3.6584      0.00000
    317       3.6668      0.00000
    318       3.6843      0.00000
    319       3.8100      0.00000
    320       3.8590      0.00000
    321       4.0388      0.00000
    322       4.1151      0.00000
    323       4.1709      0.00000
    324       4.2912      0.00000
    325       4.3901      0.00000
    326       4.5228      0.00000
    327       4.6420      0.00000
    328       4.6723      0.00000
    329       4.7267      0.00000
    330       4.8171      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
 13.685  16.428  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.428  19.724  -0.000   0.004   0.006  -0.001   0.012   0.020
 -0.000  -0.000  -7.072  -0.016   0.020  -9.750  -0.025   0.031
  0.003   0.004  -0.016  -7.033  -0.005  -0.025  -9.690  -0.008
  0.005   0.006   0.020  -0.005  -7.053   0.031  -0.008  -9.720
 -0.001  -0.001  -9.750  -0.025   0.031 -12.782  -0.039   0.047
  0.010   0.012  -0.025  -9.690  -0.008  -0.039 -12.689  -0.012
  0.016   0.020   0.031  -0.008  -9.720   0.047  -0.012 -12.736
 pseudopotential strength for first ion, spin component:           2
 13.687  16.431  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.431  19.726  -0.000   0.004   0.006  -0.001   0.012   0.020
 -0.000  -0.000  -7.073  -0.018   0.021  -9.752  -0.028   0.032
  0.003   0.004  -0.018  -7.032  -0.007  -0.028  -9.687  -0.011
  0.005   0.006   0.021  -0.007  -7.057   0.032  -0.011  -9.726
 -0.001  -0.001  -9.752  -0.028   0.032 -12.785  -0.043   0.050
  0.010   0.012  -0.028  -9.687  -0.011  -0.043 -12.685  -0.018
  0.016   0.020   0.032  -0.011  -9.726   0.050  -0.018 -12.746
 total augmentation occupancy for first ion, spin component:           1
  7.214  -3.483   0.122  -0.688  -1.203  -0.089   0.224   0.452
 -3.483   1.964  -0.126   0.579   1.027   0.081  -0.150  -0.326
  0.122  -0.126   2.663   0.271  -0.186  -0.618  -0.122   0.129
 -0.688   0.579   0.271   2.277   0.209  -0.122  -0.375  -0.068
 -1.203   1.027  -0.186   0.209   2.564   0.129  -0.068  -0.528
 -0.089   0.081  -0.618  -0.122   0.129   0.163   0.037  -0.049
  0.224  -0.150  -0.122  -0.375  -0.068   0.037   0.078   0.019
  0.452  -0.326   0.129  -0.068  -0.528  -0.049   0.019   0.132
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.003   0.006   0.002  -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
  0.002  -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   2.628   0.000   3.868
  3        1.240   2.626   0.000   3.866
  4        1.239   2.623   0.000   3.862
  5        1.240   2.624   0.000   3.864
  6        1.240   2.626   0.000   3.866
  7        1.239   2.624   0.000   3.863
  8        1.240   2.624   0.000   3.864
  9        1.240   2.625   0.000   3.865
 10        1.240   2.626   0.000   3.866
 11        1.240   2.628   0.000   3.868
 12        1.239   2.626   0.000   3.864
 13        1.260   2.573   0.000   3.833
 14        1.260   2.578   0.000   3.838
 15        1.260   2.577   0.000   3.837
 16        1.260   2.577   0.000   3.837
 17        1.260   2.577   0.000   3.836
 18        1.259   2.580   0.000   3.839
 19        1.240   2.626   0.000   3.866
 20        1.239   2.626   0.000   3.865
 21        1.240   2.621   0.000   3.861
 22        1.240   2.624   0.000   3.865
 23        1.240   2.625   0.000   3.865
 24        1.239   2.637   0.000   3.876
 25        1.240   2.624   0.000   3.864
 26        1.239   2.622   0.000   3.862
 27        1.240   2.624   0.000   3.864
 28        1.239   2.636   0.000   3.874
 29        1.240   2.622   0.000   3.861
 30        1.240   2.627   0.000   3.867
 31        1.260   2.578   0.000   3.838
 32        1.252   2.577   0.000   3.830
 33        1.260   2.575   0.000   3.835
 34        1.259   2.580   0.000   3.838
 35        1.260   2.575   0.000   3.835
 36        1.260   2.577   0.000   3.837
 37        0.864   1.778   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   1.779   0.000   2.642
 41        0.864   1.779   0.000   2.643
 42        0.864   1.780   0.000   2.644
 43        0.864   1.780   0.000   2.644
 44        0.864   1.780   0.000   2.644
 45        0.865   1.782   0.000   2.647
 46        0.864   1.781   0.000   2.645
 47        0.865   1.783   0.000   2.647
 48        0.864   1.782   0.000   2.647
 49        0.861   1.787   0.000   2.648
 50        0.861   1.790   0.000   2.651
 51        0.862   1.789   0.000   2.651
 52        0.861   1.789   0.000   2.650
 53        0.861   1.787   0.000   2.648
 54        0.860   1.788   0.000   2.649
 55        0.864   1.782   0.000   2.646
 56        0.864   1.782   0.000   2.646
 57        0.864   1.778   0.000   2.641
 58        0.864   1.781   0.000   2.645
 59        0.865   1.783   0.000   2.648
 60        0.865   1.784   0.000   2.649
 61        0.864   1.779   0.000   2.643
 62        0.864   1.779   0.000   2.643
 63        0.864   1.780   0.000   2.644
 64        0.865   1.783   0.000   2.648
 65        0.864   1.777   0.000   2.641
 66        0.864   1.782   0.000   2.646
 67        0.861   1.789   0.000   2.650
 68        0.861   1.786   0.000   2.647
 69        0.861   1.788   0.000   2.649
 70        0.861   1.785   0.000   2.646
 71        0.863   1.789   0.000   2.652
 72        0.861   1.786   0.000   2.647
 73        0.385   0.540   7.338   8.263
 74        0.389   0.549   7.343   8.281
 75        0.387   0.545   7.340   8.272
 76        0.394   0.560   7.339   8.293
 77        0.385   0.541   7.335   8.261
 78        0.387   0.545   7.341   8.273
 79        0.386   0.541   7.337   8.264
 80        0.394   0.561   7.339   8.294
 81        0.384   0.537   7.334   8.254
 82        0.390   0.550   7.344   8.283
 83        0.385   0.541   7.336   8.262
 84        0.451   0.657   7.224   8.332
 85        1.600   3.509   0.000   5.109
 86        1.600   3.510   0.000   5.110
 87        1.600   3.509   0.000   5.109
 88        1.600   3.512   0.000   5.112
 89        1.600   3.507   0.000   5.108
 90        1.603   3.507   0.000   5.109
 91        1.600   3.507   0.000   5.107
 92        1.603   3.506   0.000   5.109
 93        1.600   3.510   0.000   5.110
 94        1.600   3.513   0.000   5.113
 95        1.600   3.509   0.000   5.109
 96        1.600   3.510   0.000   5.110
 97        0.634   0.049   0.000   0.683
 98        0.635   0.049   0.000   0.684
 99        0.635   0.050   0.000   0.684
100        0.635   0.049   0.000   0.684
101        0.635   0.049   0.000   0.683
102        0.635   0.049   0.000   0.684
103        0.635   0.049   0.000   0.684
104        0.634   0.049   0.000   0.683
105        0.635   0.049   0.000   0.683
106        0.632   0.049   0.000   0.681
107        0.635   0.050   0.000   0.684
108        0.632   0.049   0.000   0.681
109        1.605   3.233   0.000   4.838
------------------------------------------------
tot      109.078 210.725  87.950 407.754
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002   0.000  -0.004
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.003   0.000   0.005
  4        0.002   0.003   0.000   0.006
  5        0.002   0.004   0.000   0.006
  6        0.002   0.003   0.000   0.005
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.003   0.000  -0.005
  9        0.002   0.003   0.000   0.005
 10        0.002   0.003   0.000   0.004
 11        0.002   0.003   0.000   0.005
 12        0.001   0.005   0.000   0.007
 13       -0.022  -0.055   0.000  -0.076
 14       -0.022  -0.057   0.000  -0.079
 15        0.022   0.054   0.000   0.075
 16        0.022   0.054   0.000   0.075
 17       -0.022  -0.058   0.000  -0.080
 18       -0.021  -0.057   0.000  -0.078
 19        0.002   0.003   0.000   0.005
 20        0.001   0.005   0.000   0.007
 21       -0.002  -0.000   0.000  -0.002
 22       -0.002  -0.003   0.000  -0.004
 23       -0.002  -0.002   0.000  -0.004
 24        0.003   0.011   0.000   0.013
 25        0.002   0.004   0.000   0.006
 26        0.002   0.004   0.000   0.006
 27       -0.002  -0.001   0.000  -0.002
 28        0.003   0.011   0.000   0.013
 29       -0.002  -0.003   0.000  -0.005
 30       -0.002  -0.003   0.000  -0.005
 31        0.022   0.058   0.000   0.080
 32       -0.001   0.000   0.000  -0.001
 33       -0.021  -0.054   0.000  -0.076
 34       -0.021  -0.053   0.000  -0.073
 35        0.022   0.057   0.000   0.079
 36        0.022   0.058   0.000   0.079
 37       -0.001  -0.001   0.000  -0.002
 38       -0.001  -0.002   0.000  -0.002
 39        0.001   0.001   0.000   0.002
 40        0.001   0.001   0.000   0.002
 41        0.001   0.002   0.000   0.002
 42        0.001   0.002   0.000   0.002
 43       -0.001  -0.001   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48       -0.000   0.001   0.000   0.000
 49       -0.000   0.001   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51        0.001  -0.000   0.000   0.000
 52        0.000  -0.002   0.000  -0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.000   0.000   0.000
 55        0.001   0.002   0.000   0.002
 56       -0.000   0.001   0.000   0.000
 57       -0.001  -0.001   0.000  -0.002
 58       -0.001  -0.001   0.000  -0.001
 59       -0.001  -0.002   0.000  -0.002
 60       -0.001  -0.003   0.000  -0.003
 61        0.001   0.002   0.000   0.003
 62        0.001   0.002   0.000   0.002
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.002   0.000  -0.003
 65       -0.001  -0.001   0.000  -0.002
 66       -0.001  -0.002   0.000  -0.002
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000   0.001   0.000   0.001
 69       -0.000   0.005   0.000   0.005
 70       -0.000   0.006   0.000   0.006
 71        0.000   0.002   0.000   0.003
 72        0.000   0.003   0.000   0.003
 73        0.011   0.027   0.921   0.959
 74        0.011   0.027   0.915   0.952
 75       -0.011  -0.027  -0.919  -0.956
 76       -0.010  -0.026  -0.825  -0.861
 77       -0.011  -0.026  -0.924  -0.962
 78       -0.011  -0.027  -0.918  -0.955
 79       -0.011  -0.026  -0.922  -0.959
 80       -0.011  -0.026  -0.823  -0.860
 81        0.011   0.026   0.934   0.971
 82        0.011   0.027   0.917   0.954
 83        0.011   0.027   0.928   0.965
 84        0.017   0.001   1.623   1.641
 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  -0.002   0.000  -0.001
 89       -0.000   0.000   0.000   0.000
 90        0.005   0.108   0.000   0.112
 91        0.000   0.000   0.000   0.000
 92        0.005   0.107   0.000   0.112
 93       -0.000  -0.001   0.000  -0.001
 94        0.000  -0.002   0.000  -0.002
 95       -0.000  -0.001   0.000  -0.001
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.001
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   0.001
108        0.000   0.000   0.000   0.000
109        0.008   0.681   0.000   0.689
------------------------------------------------
tot        0.013   0.874   0.907   1.794
 
    FORLOC:  cpu time    0.0628: real time    0.0628
    FORNL :  cpu time   16.2168: real time   16.2312
    STRESS:  cpu time   18.9734: real time   18.9987
    FORCOR:  cpu time    0.3903: real time    0.3905
    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)  -10.57048

 E6    (eV) :    -7.0927
 E8    (eV) :    -3.4778
 % E8        : 32.90
    FORVDW:  cpu time    0.6802: real time    0.6806

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   504.55884   504.55884   504.55884
  Ewald   38589.33260 -7810.65002 -7692.56698   131.67260   -50.69007  -230.53870
  Hartree 44611.73005  2979.39409  3208.71249    89.61572  -154.63748  -157.24757
  E(xc)   -2240.40612 -2250.27831 -2250.63081     0.12624     0.33203    -0.22126
  Local  -91630.74904 -3783.93541 -4146.61214  -215.72351   219.21197   378.14131
  n-local   283.22487   280.11366   276.51313    -0.16244     3.24705     0.33011
  augment  1644.10771  1675.17224  1683.52573    -0.89381    -7.46258     1.48867
  Kinetic  8248.58071  8407.72030  8418.49053    -5.08844    -9.95348     8.89200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.38278    -4.49707    -4.40142    -0.07182    -0.08794     0.12125
  -------------------------------------------------------------------------------------
  Total       1.99685    -2.40167    -2.41064    -0.52546    -0.04048     0.96581
  in kB       1.21192    -1.45762    -1.46306    -0.31891    -0.02457     0.58617
  external pressure =       -0.57 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
 -----------------------------------------------------------------------------------------------
   -.956E+02 0.251E+03 -.606E+02   0.117E+03 -.252E+03 0.735E+02   -.212E+02 0.185E+01 -.129E+02
   0.906E+02 -.256E+03 0.648E+02   -.111E+03 0.258E+03 -.779E+02   0.208E+02 -.217E+01 0.132E+02
   -.918E+02 -.696E+02 0.252E+03   0.113E+03 0.594E+02 -.261E+03   -.208E+02 0.103E+02 0.842E+01
   0.828E+02 0.658E+02 -.259E+03   -.104E+03 -.555E+02 0.267E+03   0.207E+02 -.103E+02 -.864E+01
   -.987E+02 -.178E+03 -.184E+03   0.120E+03 0.190E+03 0.179E+03   -.211E+02 -.121E+02 0.491E+01
   0.951E+02 0.181E+03 0.189E+03   -.116E+03 -.194E+03 -.184E+03   0.207E+02 0.127E+02 -.470E+01
   0.940E+02 0.184E+03 -.187E+03   -.115E+03 -.197E+03 0.182E+03   0.207E+02 0.126E+02 0.473E+01
   -.101E+03 -.183E+03 0.189E+03   0.122E+03 0.195E+03 -.185E+03   -.211E+02 -.121E+02 -.453E+01
   0.928E+02 -.249E+03 -.643E+02   -.114E+03 0.251E+03 0.773E+02   0.210E+02 -.210E+01 -.130E+02
   -.947E+02 0.253E+03 0.615E+02   0.115E+03 -.255E+03 -.748E+02   -.208E+02 0.224E+01 0.132E+02
   0.925E+02 0.720E+02 0.251E+03   -.113E+03 -.618E+02 -.259E+03   0.209E+02 -.103E+02 0.839E+01
   -.916E+02 -.890E+02 -.234E+03   0.113E+03 0.796E+02 0.242E+03   -.215E+02 0.938E+01 -.746E+01
   -.114E+01 0.261E+02 0.133E+02   0.115E+01 -.759E+00 0.135E+01   -.834E-02 -.254E+02 -.147E+02
   0.591E+00 -.251E+02 -.146E+02   -.578E+00 -.220E+00 0.654E-01   -.126E-01 0.254E+02 0.146E+02
   0.134E+01 -.196E+02 0.174E+02   -.144E+01 -.584E+01 -.316E+01   0.984E-01 0.255E+02 -.143E+02
   -.513E+01 0.200E+02 -.198E+02   0.515E+01 0.532E+01 0.535E+01   -.280E-01 -.254E+02 0.145E+02
   0.143E+01 0.379E+01 -.269E+02   -.130E+01 -.412E+01 -.213E+01   -.127E+00 0.335E+00 0.292E+02
   -.127E+02 -.591E+01 0.166E+02   0.136E+02 0.559E+01 0.127E+02   -.900E+00 0.320E+00 -.294E+02
   -.909E+02 0.253E+03 -.620E+02   0.112E+03 -.255E+03 0.751E+02   -.209E+02 0.207E+01 -.132E+02
   0.901E+02 -.246E+03 0.388E+02   -.112E+03 0.248E+03 -.506E+02   0.215E+02 -.175E+01 0.118E+02
   -.934E+02 -.682E+02 0.244E+03   0.114E+03 0.580E+02 -.252E+03   -.211E+02 0.103E+02 0.825E+01
   0.998E+02 0.726E+02 -.252E+03   -.121E+03 -.626E+02 0.260E+03   0.211E+02 -.999E+01 -.821E+01
   -.894E+02 -.183E+03 -.184E+03   0.110E+03 0.195E+03 0.179E+03   -.209E+02 -.125E+02 0.467E+01
   0.688E+02 0.131E+03 0.172E+03   -.894E+02 -.143E+03 -.168E+03   0.206E+02 0.115E+02 -.390E+01
   0.912E+02 0.177E+03 -.182E+03   -.112E+03 -.189E+03 0.177E+03   0.211E+02 0.122E+02 0.462E+01
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 -----------------------------------------------------------------------------------------------
   0.475E-01 -.249E+02 -.143E+02   -.109E-12 -.455E-12 0.455E-12   -.429E-01 0.249E+02 0.143E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.98683      1.87881      1.66203         0.002092     -0.001188     -0.000699
      1.60447      5.12547     10.45657        -0.003328      0.003649     -0.003970
      3.56901      4.58473      0.79428         0.000805     -0.003137     -0.001351
     -0.96770      2.44194     11.36676        -0.004980     -0.003774     -0.000197
     -1.59566      4.00192      3.57942        -0.000668     -0.000158      0.004238
      4.17476      3.01618      8.56740        -0.001018      0.002094      0.000441
      4.17508      2.98737      3.57173         0.002127     -0.002918     -0.001719
     -1.57555      4.02111      8.57566        -0.004514     -0.006706      0.002816
      1.60269      5.09149      1.67913         0.003272     -0.000786      0.001593
      0.98916      1.92265     10.46877        -0.002272      0.002852      0.000727
      6.76600      2.41626      0.80605        -0.000088      0.002607     -0.000920
     -4.16977      4.59355     11.29116         0.002549      0.003677     -0.001420
     -0.00248      2.76347      1.59596         0.001407     -0.000848      0.000122
      2.58380      4.23245     10.53664         0.000400     -0.000803      0.001553
      2.58248      4.19948      1.59680         0.002014     -0.004135      0.001408
      0.01164      2.81753     10.55157        -0.004417     -0.002176     -0.001427
      5.15954      3.49880      2.83919         0.001277     -0.000213     -0.002316
     -2.55798      3.51433      9.31413         0.010429     -0.000703      0.010973
      8.73005      1.90908      1.69442         0.001185      0.000573     -0.000850
      9.32980      5.06815     10.46796        -0.002682      0.000577     -0.000309
     11.31557      4.60503      0.80792         0.006388     -0.003982     -0.001022
      6.74223      2.43112     11.32642         0.007254      0.001750     -0.007338
      6.13481      4.02212      3.57277         0.001078      0.002869      0.001188
     11.95736      3.02728      8.57726        -0.019494     -0.008080     -0.007096
     11.92418      3.00139      3.59055        -0.004004      0.000175     -0.001998
      6.12858      4.05955      8.56575         0.002400     -0.004569     -0.003888
      9.34418      5.11195      1.68610         0.003383      0.004618     -0.002691
      8.70346      1.93153     10.46170         0.017953     -0.015020     -0.006092
     14.50371      2.38056      0.79693        -0.000446      0.000633      0.001334
      3.56329      4.61115     11.34956        -0.000968     -0.001503     -0.002097
      7.74606      2.79789      1.61700         0.001065      0.001675      0.000446
     10.32838      4.19056     10.51010         0.000052     -0.009985     -0.006623
     10.32981      4.22377      1.61401         0.004853      0.004651     -0.003586
      7.72251      2.81427     10.51488        -0.011254      0.011062     -0.003766
     12.91161      3.49603      2.85166        -0.002205      0.002243      0.004247
      5.15192      3.53812      9.29976         0.004143     -0.002166     -0.002140
      0.63883      0.81936      0.84818         0.000333     -0.002368     -0.001038
      1.94927      6.18240     11.27151        -0.000549     -0.000518     -0.000309
      3.22721      5.82436      0.29561        -0.001024      0.001066      0.000880
     -0.62384      1.20298     11.87172         0.001959     -0.001814     -0.001885
     -1.94170      3.83944      4.90509        -0.001577     -0.003507     -0.000846
      4.51752      3.19442      7.24321         0.000126      0.002667     -0.004619
     -1.92846      3.85056      7.25108         0.001673     -0.001329     -0.000941
      4.51393      3.17747      4.89624        -0.000959      0.001382      0.002326
      1.95726      6.15807      0.87832        -0.000263      0.002811      0.002777
      0.64357      0.86515     11.28362        -0.000850      0.000282      0.003230
      7.11535      1.18395      0.29764        -0.000188     -0.000263      0.001525
     -4.52523      5.81630     11.81398        -0.004032      0.002075     -0.004343
     -1.27436     13.65695      0.56245         0.002015      0.000857     -0.002214
      3.87036     -6.64675     11.54146        -0.001384      0.000286      0.001553
      1.30191      7.36131      0.62510        -0.000232     -0.003528      0.005492
      1.30578     -0.33454     11.54653         0.000471      0.000468      0.003845
     -1.26954      4.20402      6.07268        -0.000846     -0.008851      0.009333
      3.85533      2.81939      6.07288         0.000428      0.002360     -0.001910
      8.38673      0.85086      0.87951         0.000353     -0.000701      0.000460
      9.68404      6.13366     11.26395         0.000748     -0.004946      0.002792
     10.96850      5.84035      0.29735        -0.000715     -0.000506      0.002856
      7.09587      1.20104     11.84442        -0.001717      0.002914     -0.002617
      5.77977      3.85712      4.89534        -0.000524      0.003297     -0.000753
     12.29188      3.19215      7.25511         0.000905     -0.000161     -0.015616
      5.78244      3.87738      7.24091        -0.004112     -0.002785     -0.001592
     12.27454      3.18346      4.91299         0.001587      0.001535     -0.003252
      9.69184      6.17035      0.87326         0.003744     -0.002806     -0.002200
      8.37007      0.87092     11.27003        -0.003181     -0.013599      0.007840
     14.85112      1.14549      0.28457        -0.001589     -0.004306     -0.000855
      3.21904      5.84688     11.85514         0.000795     -0.002923      0.000827
      9.04985     -0.34592      0.60991        -0.002539      0.000288      0.002715
      9.01426      7.32892     11.54423        -0.003441     -0.002033      0.003691
      9.02167      7.36331      0.60043         0.002141      0.002228     -0.010252
      9.04621     -0.31937     11.54461         0.006818      0.010221     -0.007003
      6.43558      4.24118      6.06289         0.000944      0.004766     -0.001975
     11.61256      2.83298      6.09027        -0.004535     -0.001727      0.011286
      2.58333      2.49247      2.58056         0.001457      0.000225     -0.001760
      0.01350      4.51652      9.54726        -0.001287     -0.001888      0.003232
      5.16695      3.49934      0.87005         0.000465     -0.000007     -0.001602
     -2.56672      3.53597     11.28681        -0.001896      0.003879      0.021353
      0.00168      4.47242      2.58410        -0.000233     -0.000492      0.002957
      2.58252      2.52581      9.55155        -0.001071      0.001821     -0.005313
     10.32485      2.52031      2.60618         0.000983      0.002303      0.002768
      7.72905      4.53774      9.55274        -0.001922      0.017563     -0.013041
     12.90896      3.49342      0.87799         0.001323      0.000833      0.004000
      5.15318      3.51861     11.27380         0.000762      0.000410     -0.002472
      7.74150      4.50502      2.59640        -0.000338      0.000085     -0.004554
     10.32976      2.40238      9.47402         0.000822      0.012319      0.007834
      1.28793      3.47460      4.13796         0.001208     -0.003437     -0.000048
      1.29606      3.51629      7.99286        -0.000313     -0.004243      0.001234
      3.88184      1.64796      0.94670         0.001636     -0.002544      0.000390
     -1.28310      5.38936     11.16359        -0.002557     -0.005416     -0.004715
     14.21083      5.32619      0.94928         0.003445     -0.000831     -0.001244
     -3.84054      1.75401     11.54189        -0.007067      0.014264      0.016346
      9.03043      3.51716      4.15655        -0.002172      0.002341     -0.001303
      9.00535      3.88445      7.87889         0.002239      0.009518      0.005051
     11.61143      1.65791      0.96790         0.000931      0.003457      0.000316
      6.44847      5.35311     11.22354        -0.000997     -0.002695     -0.002948
      6.45303      5.34956      0.95348         0.000573     -0.000391     -0.001299
      3.87055      1.67208     11.18664         0.000300     -0.004271      0.000064
     -0.30506     13.41355      0.98833         0.001141      0.000849     -0.006135
      2.91017     -6.39326     11.10112         0.002013      0.001088      0.000128
      0.34387      7.61208      1.06890         0.003780     -0.000137      0.007341
      2.26547     -0.58550     11.10359         0.000120     -0.000138     -0.001130
     -0.30476      4.70349      6.06219         0.004618     -0.005443      0.007930
      2.89816      2.30553      6.07915        -0.000656     -0.001091     -0.000769
     10.00918     -0.60004      1.05166        -0.000471     -0.001429      0.000610
      8.04556      7.57375     11.11777        -0.003182     -0.003377      0.005580
      8.05896      7.60917      1.03972        -0.003190      0.004433     -0.004262
     10.00631     -0.55916     11.09625         0.004242      0.001871      0.001306
      7.39078      4.75619      6.05590        -0.004052      0.005126     -0.000210
     10.65087      2.32809      6.11085        -0.005820      0.002547     -0.001596
     10.33004      0.98773      8.64797         0.000597     -0.000788     -0.000818
 -----------------------------------------------------------------------------------
    total drift:                                0.004600     -0.008017     -0.009127


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -787.93166016 eV

  energy  without entropy=     -787.93166016  energy(sigma->0) =     -787.93166016
 


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


    POTLOK:  cpu time    0.5161: real time    0.5163


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


 stress matrix after NEB project (eV)
      1.99685     -0.52546      0.96581
     -0.52546     -2.40167     -0.04048
      0.96581     -0.04048     -2.41064
  FORCES: max atom, RMS     0.024187    0.007799
  FORCE total and by dimension    0.081423    0.021353
  Stress total and by dimension    4.241191    2.410641
 writing wavefunctions
     LOOP+:  cpu time  122.1139: real time  122.5222
    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   2.628   0.000   3.868
  3        1.240   2.626   0.000   3.866
  4        1.239   2.623   0.000   3.862
  5        1.240   2.624   0.000   3.864
  6        1.240   2.626   0.000   3.866
  7        1.239   2.624   0.000   3.863
  8        1.240   2.624   0.000   3.864
  9        1.240   2.625   0.000   3.865
 10        1.240   2.626   0.000   3.866
 11        1.240   2.628   0.000   3.868
 12        1.239   2.626   0.000   3.864
 13        1.260   2.573   0.000   3.833
 14        1.260   2.578   0.000   3.838
 15        1.260   2.577   0.000   3.837
 16        1.260   2.577   0.000   3.837
 17        1.260   2.577   0.000   3.836
 18        1.259   2.580   0.000   3.839
 19        1.240   2.626   0.000   3.866
 20        1.239   2.626   0.000   3.865
 21        1.240   2.621   0.000   3.861
 22        1.240   2.624   0.000   3.865
 23        1.240   2.625   0.000   3.865
 24        1.239   2.637   0.000   3.876
 25        1.240   2.624   0.000   3.864
 26        1.239   2.622   0.000   3.862
 27        1.240   2.624   0.000   3.864
 28        1.239   2.636   0.000   3.874
 29        1.240   2.622   0.000   3.861
 30        1.240   2.627   0.000   3.867
 31        1.260   2.578   0.000   3.838
 32        1.252   2.577   0.000   3.830
 33        1.260   2.575   0.000   3.835
 34        1.259   2.580   0.000   3.838
 35        1.260   2.575   0.000   3.835
 36        1.260   2.577   0.000   3.837
 37        0.864   1.778   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   1.779   0.000   2.642
 41        0.864   1.779   0.000   2.643
 42        0.864   1.780   0.000   2.644
 43        0.864   1.780   0.000   2.644
 44        0.864   1.780   0.000   2.644
 45        0.865   1.782   0.000   2.647
 46        0.864   1.781   0.000   2.645
 47        0.865   1.783   0.000   2.647
 48        0.864   1.782   0.000   2.647
 49        0.861   1.787   0.000   2.648
 50        0.861   1.790   0.000   2.651
 51        0.862   1.789   0.000   2.651
 52        0.861   1.789   0.000   2.650
 53        0.861   1.787   0.000   2.648
 54        0.860   1.788   0.000   2.649
 55        0.864   1.782   0.000   2.646
 56        0.864   1.782   0.000   2.646
 57        0.864   1.778   0.000   2.641
 58        0.864   1.781   0.000   2.645
 59        0.865   1.783   0.000   2.648
 60        0.865   1.784   0.000   2.649
 61        0.864   1.779   0.000   2.643
 62        0.864   1.779   0.000   2.643
 63        0.864   1.780   0.000   2.644
 64        0.865   1.783   0.000   2.648
 65        0.864   1.777   0.000   2.641
 66        0.864   1.782   0.000   2.646
 67        0.861   1.789   0.000   2.650
 68        0.861   1.786   0.000   2.647
 69        0.861   1.788   0.000   2.649
 70        0.861   1.785   0.000   2.646
 71        0.863   1.789   0.000   2.652
 72        0.861   1.786   0.000   2.647
 73        0.385   0.540   7.338   8.263
 74        0.389   0.549   7.343   8.281
 75        0.387   0.545   7.340   8.272
 76        0.394   0.560   7.339   8.293
 77        0.385   0.541   7.335   8.261
 78        0.387   0.545   7.341   8.273
 79        0.386   0.541   7.337   8.264
 80        0.394   0.561   7.339   8.294
 81        0.384   0.537   7.334   8.254
 82        0.390   0.550   7.344   8.283
 83        0.385   0.541   7.336   8.262
 84        0.451   0.657   7.224   8.332
 85        1.600   3.509   0.000   5.109
 86        1.600   3.510   0.000   5.110
 87        1.600   3.509   0.000   5.109
 88        1.600   3.512   0.000   5.112
 89        1.600   3.507   0.000   5.108
 90        1.603   3.507   0.000   5.109
 91        1.600   3.507   0.000   5.107
 92        1.603   3.506   0.000   5.109
 93        1.600   3.510   0.000   5.110
 94        1.600   3.513   0.000   5.113
 95        1.600   3.509   0.000   5.109
 96        1.600   3.510   0.000   5.110
 97        0.634   0.049   0.000   0.683
 98        0.635   0.049   0.000   0.684
 99        0.635   0.050   0.000   0.684
100        0.635   0.049   0.000   0.684
101        0.635   0.049   0.000   0.683
102        0.635   0.049   0.000   0.684
103        0.635   0.049   0.000   0.684
104        0.634   0.049   0.000   0.683
105        0.635   0.049   0.000   0.683
106        0.632   0.049   0.000   0.681
107        0.635   0.050   0.000   0.684
108        0.632   0.049   0.000   0.681
109        1.605   3.233   0.000   4.838
------------------------------------------------
tot      109.078 210.725  87.950 407.754
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002   0.000  -0.004
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.003   0.000   0.005
  4        0.002   0.003   0.000   0.006
  5        0.002   0.004   0.000   0.006
  6        0.002   0.003   0.000   0.005
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.003   0.000  -0.005
  9        0.002   0.003   0.000   0.005
 10        0.002   0.003   0.000   0.004
 11        0.002   0.003   0.000   0.005
 12        0.001   0.005   0.000   0.007
 13       -0.022  -0.055   0.000  -0.076
 14       -0.022  -0.057   0.000  -0.079
 15        0.022   0.054   0.000   0.075
 16        0.022   0.054   0.000   0.075
 17       -0.022  -0.058   0.000  -0.080
 18       -0.021  -0.057   0.000  -0.078
 19        0.002   0.003   0.000   0.005
 20        0.001   0.005   0.000   0.007
 21       -0.002  -0.000   0.000  -0.002
 22       -0.002  -0.003   0.000  -0.004
 23       -0.002  -0.002   0.000  -0.004
 24        0.003   0.011   0.000   0.013
 25        0.002   0.004   0.000   0.006
 26        0.002   0.004   0.000   0.006
 27       -0.002  -0.001   0.000  -0.002
 28        0.003   0.011   0.000   0.013
 29       -0.002  -0.003   0.000  -0.005
 30       -0.002  -0.003   0.000  -0.005
 31        0.022   0.058   0.000   0.080
 32       -0.001   0.000   0.000  -0.001
 33       -0.021  -0.054   0.000  -0.076
 34       -0.021  -0.053   0.000  -0.073
 35        0.022   0.057   0.000   0.079
 36        0.022   0.058   0.000   0.079
 37       -0.001  -0.001   0.000  -0.002
 38       -0.001  -0.002   0.000  -0.002
 39        0.001   0.001   0.000   0.002
 40        0.001   0.001   0.000   0.002
 41        0.001   0.002   0.000   0.002
 42        0.001   0.002   0.000   0.002
 43       -0.001  -0.001   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48       -0.000   0.001   0.000   0.000
 49       -0.000   0.001   0.000   0.001
 50       -0.000  -0.000   0.000  -0.000
 51        0.001  -0.000   0.000   0.000
 52        0.000  -0.002   0.000  -0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.000   0.000   0.000
 55        0.001   0.002   0.000   0.002
 56       -0.000   0.001   0.000   0.000
 57       -0.001  -0.001   0.000  -0.002
 58       -0.001  -0.001   0.000  -0.001
 59       -0.001  -0.002   0.000  -0.002
 60       -0.001  -0.003   0.000  -0.003
 61        0.001   0.002   0.000   0.003
 62        0.001   0.002   0.000   0.002
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.002   0.000  -0.003
 65       -0.001  -0.001   0.000  -0.002
 66       -0.001  -0.002   0.000  -0.002
 67       -0.000  -0.000   0.000  -0.000
 68       -0.000   0.001   0.000   0.001
 69       -0.000   0.005   0.000   0.005
 70       -0.000   0.006   0.000   0.006
 71        0.000   0.002   0.000   0.003
 72        0.000   0.003   0.000   0.003
 73        0.011   0.027   0.921   0.959
 74        0.011   0.027   0.915   0.952
 75       -0.011  -0.027  -0.919  -0.956
 76       -0.010  -0.026  -0.825  -0.861
 77       -0.011  -0.026  -0.924  -0.962
 78       -0.011  -0.027  -0.918  -0.955
 79       -0.011  -0.026  -0.922  -0.959
 80       -0.011  -0.026  -0.823  -0.860
 81        0.011   0.026   0.934   0.971
 82        0.011   0.027   0.917   0.954
 83        0.011   0.027   0.928   0.965
 84        0.017   0.001   1.623   1.641
 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  -0.002   0.000  -0.001
 89       -0.000   0.000   0.000   0.000
 90        0.005   0.108   0.000   0.112
 91        0.000   0.000   0.000   0.000
 92        0.005   0.107   0.000   0.112
 93       -0.000  -0.001   0.000  -0.001
 94        0.000  -0.002   0.000  -0.002
 95       -0.000  -0.001   0.000  -0.001
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000   0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99        0.000   0.000   0.000   0.001
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   0.001
108        0.000   0.000   0.000   0.000
109        0.008   0.681   0.000   0.689
------------------------------------------------
tot        0.013   0.874   0.907   1.794
 

 total amount of memory used by VASP on root node   194891. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      37076. 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):      207.374
                            User time (sec):      204.060
                          System time (sec):        3.314
                         Elapsed time (sec):      210.207
  
                   Maximum memory used (kb):      432156.
                   Average memory used (kb):           0.
  
                          Minor page faults:        89329
                          Major page faults:            8
                 Voluntary context switches:         6558
