 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.02  01:39:17
 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 Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE 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 Co 02Aug2007                  :
 energy of atom  1       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Co  H  C  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: Co  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.846  0.379  0.666-  72 1.97  80 1.98  84 1.99  74 2.00  78 2.05   2 2.81   3 2.85
   2  0.173  0.287  0.621-  73 1.96  78 1.99  85 1.99  72 2.01  79 2.12   1 2.81   3 2.97
   3  0.526  0.330  0.715-  90 1.63  73 2.04  79 2.04  86 2.07  80 2.08  74 2.13   1 2.85   2 2.97

   4  0.151  0.711  0.334-  83 1.98  75 2.02  87 2.02  81 2.04  77 2.05   5 2.81   6 2.81
   5  0.819  0.665  0.377-  81 1.98  76 2.01  88 2.02  82 2.04  75 2.05   4 2.81   6 2.82
   6  0.484  0.623  0.289-  82 1.98  77 2.01  89 2.01  83 2.04  76 2.05   4 2.81   5 2.82
   7  0.222  0.456  0.910-  41 1.09
   8  0.563  0.461  0.551-  42 1.09
   9  0.891  0.088  0.541-  43 1.09
  10  0.765  0.542  0.087-  44 1.09
  11  0.433  0.912  0.454-  45 1.09
  12  0.105  0.547  0.461-  46 1.09
  13  0.002  0.445  0.451-  53 1.09
  14  0.329  0.006  0.558-  54 1.09
  15  0.657  0.551  0.995-  55 1.09
  16  0.998  0.996  0.551-  56 1.09
  17  0.671  0.451  0.448-  57 1.09
  18  0.329  0.554  0.003-  58 1.09
  19  0.862  0.385  0.512-  59 1.09
  20  0.192  0.127  0.619-  60 1.09
  21  0.521  0.494  0.874-  61 1.09
  22  0.137  0.875  0.491-  62 1.09
  23  0.806  0.510  0.386-  63 1.09
  24  0.469  0.614  0.124-  64 1.09
  25  0.873  0.242  0.768-  71 1.10
  26  0.965  0.155  0.739-  71 1.10
  27  0.020  0.225  0.826-  71 1.10
  28  0.132  0.224  0.752-  71 1.10
  29  0.132  0.387  0.564-  72 1.34  59 1.41  36 1.42
  30  0.461  0.176  0.614-  73 1.35  60 1.41  37 1.43
  31  0.793  0.445  0.823-  74 1.34  61 1.41  35 1.43
  32  0.865  0.825  0.440-  75 1.34  62 1.41  39 1.43
  33  0.534  0.560  0.386-  76 1.34  63 1.41  40 1.43
  34  0.197  0.614  0.175-  77 1.34  64 1.41  38 1.43
  35  0.995  0.434  0.835-  41 1.40  31 1.43  65 1.48
  36  0.334  0.408  0.574-  42 1.41  29 1.42  66 1.48
  37  0.663  0.164  0.592-  43 1.40  30 1.43  67 1.47
  38  0.995  0.593  0.163-  44 1.41  34 1.43  68 1.47
  39  0.662  0.837  0.431-  45 1.41  32 1.43  69 1.47
  40  0.332  0.570  0.408-  46 1.41  33 1.43  70 1.47
  41  0.069  0.467  0.904-   7 1.09  47 1.40  35 1.40
  42  0.410  0.444  0.540-   8 1.09  48 1.40  36 1.41
  43  0.737  0.095  0.558-   9 1.09  49 1.40  37 1.40
  44  0.919  0.558  0.094-  10 1.09  50 1.40  38 1.41
  45  0.587  0.906  0.465-  11 1.09  51 1.40  39 1.41
  46  0.259  0.537  0.444-  12 1.09  52 1.40  40 1.41
  47  0.952  0.509  0.963-  41 1.40  55 1.41  50 1.48
  48  0.294  0.458  0.496-  42 1.40  53 1.41  52 1.48
  49  0.621  0.037  0.544-  43 1.40  54 1.41  51 1.48
  50  0.035  0.543  0.035-  44 1.40  58 1.41  47 1.48
  51  0.703  0.965  0.508-  45 1.40  56 1.41  49 1.48
  52  0.376  0.494  0.460-  46 1.40  57 1.41  48 1.48
  53  0.095  0.436  0.487-  13 1.09  59 1.38  48 1.41
  54  0.422  0.050  0.566-  14 1.09  60 1.39  49 1.41
  55  0.752  0.517  0.951-  15 1.09  61 1.38  47 1.41
  56  0.904  0.952  0.516-  16 1.09  62 1.39  51 1.41
  57  0.576  0.485  0.438-  17 1.09  63 1.39  52 1.41
  58  0.235  0.564  0.048-  18 1.09  64 1.39  50 1.41
  59  0.015  0.402  0.520-  19 1.09  53 1.38  29 1.41
  60  0.344  0.117  0.600-  20 1.09  54 1.39  30 1.41
  61  0.675  0.487  0.883-  21 1.09  55 1.38  31 1.41
  62  0.982  0.885  0.483-  22 1.09  56 1.39  32 1.41
  63  0.653  0.518  0.403-  23 1.09  57 1.39  33 1.41
  64  0.314  0.598  0.115-  24 1.09  58 1.39  34 1.41
  65  0.131  0.389  0.777-  86 1.26  78 1.30  35 1.48
  66  0.468  0.395  0.620-  84 1.27  79 1.30  36 1.48
  67  0.798  0.221  0.603-  85 1.27  80 1.30  37 1.47
  68  0.860  0.606  0.221-  89 1.27  81 1.29  38 1.47
  69  0.527  0.779  0.386-  87 1.27  82 1.29  39 1.47
  70  0.195  0.614  0.394-  88 1.27  83 1.29  40 1.47
  71  0.998  0.212  0.771-  27 1.10  25 1.10  28 1.10  26 1.10
  72  0.049  0.352  0.592-  29 1.34   1 1.97   2 2.01
  73  0.377  0.240  0.647-  30 1.35   2 1.96   3 2.04
  74  0.711  0.420  0.759-  31 1.34   1 2.00   3 2.13
  75  0.950  0.761  0.412-  32 1.34   4 2.02   5 2.05
  76  0.617  0.588  0.350-  33 1.34   5 2.01   6 2.05
  77  0.282  0.649  0.239-  34 1.34   6 2.01   4 2.05
  78  0.055  0.351  0.715-  65 1.30   2 1.99   1 2.05
  79  0.402  0.363  0.651-  66 1.30   3 2.04   2 2.12
  80  0.727  0.285  0.632-  67 1.30   1 1.98   3 2.08
  81  0.929  0.640  0.284-  68 1.29   5 1.98   4 2.04
  82  0.596  0.715  0.357-  69 1.29   6 1.98   5 2.04
  83  0.263  0.643  0.359-  70 1.29   4 1.98   6 2.04
  84  0.647  0.416  0.626-  66 1.27   1 1.99
  85  0.977  0.208  0.583-  67 1.27   2 1.99
  86  0.312  0.386  0.790-  65 1.26   3 2.07
  87  0.349  0.790  0.375-  69 1.27   4 2.02
  88  0.017  0.624  0.416-  70 1.27   5 2.02
  89  0.681  0.584  0.209-  68 1.27   6 2.01
  90  0.622  0.300  0.763-   3 1.63
 

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      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000 -0.000000      2.000000
  0.500000  0.000000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036951 -0.000000 -0.000000      2.000000
  0.073902 -0.000001 -0.000001      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    240
   number of dos      NEDOS =    301   number of ions     NIONS =     90
   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=  19950
   dimension x,y,z NGX =    50 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   100 NGYF=  336 NGZF=  336
   support grid    NGXF=   100 NGYF=  336 NGZF=  336
   ions per type =               6  22  43  19
 NGX,Y,Z   is equivalent  to a cutoff of  12.29, 12.74, 12.74 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.57, 25.47, 25.47 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    50 NGY =  163 NGZ =  163
 SYSTEM =  unknown system                          
 POSCAR =  Co  H  C  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.  12.58 40.77 40.77*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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
 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=  -0.105E-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 =  58.93  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   9.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     362.0000    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 =  0.10E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.31       211.27
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.826075  1.561056  9.284623  0.682401
  Thomas-Fermi vector in A             =   1.938044
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           59
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     2817.57
      direct lattice vectors                 reciprocal lattice vectors
     6.765690000  0.000000000  0.000000000     0.147804585 -0.000001548 -0.000001787
     0.000229642 21.929199999  0.000000000     0.000000000  0.045601299  0.026328983
     0.000114818-10.964681452 18.990619904     0.000000000  0.000000000  0.052657575

  length of vectors
     6.765690000 21.929200000 21.928700000     0.147804585  0.052656375  0.052657575


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2817.57
      direct lattice vectors                 reciprocal lattice vectors
     6.765690000  0.000000000  0.000000000     0.147804585 -0.000001548 -0.000001787
     0.000229642 21.929199999  0.000000000     0.000000000  0.045601299  0.026328983
     0.000114818-10.964681452 18.990619904     0.000000000  0.000000000  0.052657575

  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
   0.03695115 -0.00000039 -0.00000045       0.500
   0.07390229 -0.00000077 -0.00000089       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.25000000  0.00000000 -0.00000000       0.500
   0.50000000  0.00000000 -0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.84647044  0.37863854  0.66594825
   0.17299976  0.28682697  0.62147050
   0.52581218  0.32970523  0.71465387
   0.15094667  0.71068674  0.33446038
   0.81874339  0.66508054  0.37725256
   0.48397930  0.62251310  0.28865356
   0.22205287  0.45554201  0.91044158
   0.56305135  0.46075476  0.55115631
   0.89106029  0.08804527  0.54087229
   0.76487921  0.54155351  0.08729257
   0.43336279  0.91242576  0.45442698
   0.10523264  0.54704624  0.46126614
   0.00241600  0.44527781  0.45121750
   0.32870477  0.00585554  0.55826403
   0.65666462  0.55073985  0.99515288
   0.99806199  0.99619424  0.55077138
   0.67074977  0.45088923  0.44798748
   0.32907394  0.55447984  0.00347382
   0.86198198  0.38491594  0.51165997
   0.19157097  0.12700055  0.61856064
   0.52093966  0.49400897  0.87389512
   0.13650088  0.87541167  0.49054481
   0.80623094  0.50993653  0.38577045
   0.46866983  0.61396849  0.12402439
   0.87279142  0.24201228  0.76826086
   0.96490372  0.15531959  0.73933605
   0.01980779  0.22545925  0.82615997
   0.13204599  0.22422313  0.75165740
   0.13223431  0.38715943  0.56383731
   0.46087082  0.17610298  0.61386622
   0.79322779  0.44482337  0.82329803
   0.86510615  0.82493958  0.44002144
   0.53413133  0.56028028  0.38623542
   0.19749338  0.61374884  0.17456513
   0.99459100  0.43419795  0.83516916
   0.33358759  0.40848399  0.57438304
   0.66272093  0.16393020  0.59209547
   0.99450391  0.59277122  0.16273876
   0.66217317  0.83677840  0.43073581
   0.33176547  0.56979400  0.40792033
   0.06861075  0.46651689  0.90416690
   0.40950089  0.44360718  0.54047630
   0.73742724  0.09493099  0.55802812
   0.91898699  0.55812140  0.09373786
   0.58736783  0.90587519  0.46462254
   0.25893379  0.53672847  0.44418034
   0.95180131  0.50869973  0.96314865
   0.29441606  0.45820960  0.49631081
   0.62123436  0.03662805  0.54397329
   0.03454211  0.54324914  0.03505520
   0.70349368  0.96455412  0.50794182
   0.37631398  0.49395775  0.45991653
   0.09482165  0.43645087  0.48681928
   0.42215259  0.04982191  0.56636434
   0.75177137  0.51739367  0.95059298
   0.90386083  0.95188135  0.51613323
   0.57586857  0.48532814  0.43823688
   0.23513862  0.56388169  0.04775463
   0.01543789  0.40225421  0.51978556
   0.34431878  0.11734356  0.60049172
   0.67489449  0.48651139  0.88309229
   0.98229322  0.88451733  0.48316748
   0.65255501  0.51754682  0.40285783
   0.31429751  0.59767288  0.11501731
   0.13081171  0.38854978  0.77744855
   0.46832149  0.39539010  0.61979809
   0.79789940  0.22110062  0.60310459
   0.85958499  0.60573945  0.22065314
   0.52688149  0.77887406  0.38594053
   0.19501244  0.61394345  0.39432415
   0.99771684  0.21175001  0.77121969
   0.04908165  0.35161553  0.59239088
   0.37653817  0.24031090  0.64707998
   0.71090846  0.42030538  0.75947494
   0.94958947  0.76102631  0.41154212
   0.61724151  0.58828799  0.35015655
   0.28209593  0.64877591  0.23852829
   0.05500656  0.35073790  0.71526944
   0.40153657  0.36255848  0.65118148
   0.72712940  0.28450426  0.63219263
   0.92879224  0.64026913  0.28412132
   0.59584975  0.71541114  0.35714527
   0.26286767  0.64252950  0.35930528
   0.64655232  0.41592704  0.62634080
   0.97734823  0.20849019  0.58335694
   0.31238360  0.38632976  0.78975779
   0.34880189  0.79018712  0.37549485
   0.01688504  0.62409619  0.41598747
   0.68144739  0.58410351  0.20937705
   0.62191789  0.29969121  0.76252908
 
 position of ions in cartesian coordinates  (Angst):
   5.72712000  1.00133000 12.64677000
   1.17060000 -0.52434000 11.80211000
   3.55764000 -0.60578000 13.57172000
   1.02146000 11.91754000  6.35161000
   5.53956000 10.44823000  7.16426000
   3.27463000 10.48622000  5.48171000
   1.50255000  0.00697000 17.28985000
   3.80960000  4.06073000 10.46680000
   6.02872000 -3.99973000 10.27150000
   5.17507000 10.91870000  1.65774000
   2.93226000 15.02612000  8.62985000
   0.71215000  6.93865000  8.75973000
   0.01650000  4.81713000  8.56890000
   2.22398000 -5.99278000 10.60178000
   4.44303000  1.16575000 18.89857000
   6.75287000 15.80671000 10.45949000
   4.53824000  4.97560000  8.50756000
   2.22654000 12.12121000  0.06597000
   5.83205000  2.83071000  9.71674000
   1.29621000 -3.99730000 11.74685000
   3.52473000  1.25124000 16.59581000
   0.92378000 13.81841000  9.31575000
   5.45487000  6.95265000  7.32602000
   3.17103000 12.10395000  2.35530000
   5.90518000 -3.11660000 14.58975000
   6.52836000 -4.70055000 14.04045000
   0.13416000 -4.11444000 15.68929000
   0.89352000 -3.32465000 14.27444000
   0.89481000  2.30780000 10.70762000
   3.11822000 -2.86905000 11.65770000
   5.36693000  0.72742000 15.63494000
   5.85328000 13.26557000  8.35628000
   3.61394000  8.05155000  7.33485000
   1.33634000 11.54497000  3.31510000
   6.72929000  0.36425000 15.86038000
   2.25711000  2.65980000 10.90789000
   4.48387000 -2.89728000 11.24426000
   6.72866000 11.21462000  3.09051000
   4.48030000 13.62700000  8.17994000
   2.24480000  8.02241000  7.74666000
   0.46441000  0.31644000 17.17069000
   2.77072000  3.80180000 10.26398000
   4.98929000 -4.03684000 10.59730000
   6.21772000 11.21135000  1.78014000
   3.97421000 14.77068000  8.82347000
   1.75204000  6.89973000  8.43526000
   6.43982000  0.59476000 18.29079000
   1.99209000  4.60628000  9.42525000
   4.20315000 -5.16127000 10.33039000
   0.23383000 11.52865000  0.66572000
   4.75990000 15.58248000  9.64613000
   2.54619000  5.78926000  8.73410000
   0.64169000  4.23320000  9.24500000
   2.85623000 -5.11745000 10.75561000
   5.08648000  0.92308000 18.05235000
   6.11552000 15.21476000  9.80169000
   3.89631000  5.83773000  8.32239000
   1.59101000 11.84186000  0.90689000
   0.10460000  3.12183000  9.87105000
   2.32965000 -4.01095000 11.40371000
   4.56634000  0.98598000 16.77047000
   6.64615000 14.09898000  9.17565000
   4.41515000  6.93218000  7.65052000
   2.12659000 11.84536000  2.18425000
   0.88521000 -0.00389000 14.76423000
   3.16868000  1.87470000 11.77035000
   5.39846000 -1.76429000 11.45333000
   5.81585000 10.86399000  4.19034000
   3.56494000 12.84837000  7.32925000
   1.31958000  9.13965000  7.48846000
   6.75038000 -3.81267000 14.64594000
   0.33222000  1.21527000 11.24987000
   2.54767000 -1.82520000 12.28845000
   4.80997000  0.88956000 14.42290000
   6.42485000 12.17627000  7.81544000
   4.17624000  9.06133000  6.64969000
   1.90875000 11.61175000  4.52980000
   0.37232000 -0.15130000 13.58341000
   2.71683000  0.81062000 12.36634000
   4.91967000 -0.69284000 12.00573000
   6.28410000 10.92529000  5.39564000
   4.03154000 11.77241000  6.78241000
   1.77867000 10.15049000  6.82343000
   4.37454000  2.25332000 11.89460000
   6.61255000 -1.82430000 11.07831000
   2.11367000 -0.18754000 14.99799000
   2.36011000 13.21099000  7.13088000
   0.11443000  9.12476000  7.89986000
   4.61062000 10.51317000  3.97620000
   4.20786000 -1.78890000 14.48090000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   76003
 k-point  2 :   0.2500 0.0000-0.0000  plane waves:   75925
 k-point  3 :   0.5000 0.0000-0.0000  plane waves:   75746

 maximum and minimum number of plane-waves per node :      7621     7572

 maximum number of plane-waves:     76003
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   40   IZMAX=   40
   IXMIN=  -13   IYMIN=  -40   IZMIN=  -40

 WARNING: aliasing errors must be expected set NGX to  52 to avoid them
 NGY is ok and might be reduce to 162
 NGZ is ok and might be reduce to 162
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   137727. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24076. kBytes
   fftplans  :       8080. kBytes
   grid      :      22210. kBytes
   one-center:        279. kBytes
   wavefun   :      53082. kBytes
 
     INWAV:  cpu time    6.8879: real time    6.9115
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 81   NGZ = 81
  (NGX  =100   NGY  =336   NGZ  =336)
  gives a total of 164025 points

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


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


 Maximum index for augmentation-charges          432 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 5x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0053: real time    0.0078


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


    POTLOK:  cpu time    0.3232: real time    0.3323
    SETDIJ:  cpu time    0.0370: real time    0.0400
    TRIAL :  cpu time    7.2307: real time    7.2695
    CORREC:  cpu time    2.4026: real time    2.4063
    CHARGE:  cpu time    0.5189: real time    0.5190
    --------------------------------------------
      LOOP:  cpu time   10.5316: real time   10.5951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6354765E+03  (-0.1108591E-07)
 number of electron     361.9999979 magnetization      17.9999999
 augmentation part       47.9621728 magnetization      12.6960038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       213.15810763
  Ewald energy   TEWEN  =     44888.20436096
  -Hartree energ DENC   =    -62460.49518913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1290.60839754
  PAW double counting   =     32648.22004505   -33040.16175573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3872.11308627
  atomic energy  EATOM  =     19697.10264895
  ---------------------------------------------------
  free energy    TOTEN  =      -635.47647100 eV

  energy without entropy =     -635.47647100  energy(sigma->0) =     -635.47647100


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




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


    POTLOK:  cpu time    0.3144: real time    0.3171
    SETDIJ:  cpu time    0.0172: real time    0.0172
    TRIAL :  cpu time    7.2036: real time    7.2053
    CORREC:  cpu time    2.3618: real time    2.3625
    CHARGE:  cpu time    0.5281: real time    0.5284
    --------------------------------------------
      LOOP:  cpu time   10.4263: real time   10.4320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3397872E-08  (-0.7057075E-08)
 number of electron     361.9999979 magnetization      17.9999999
 augmentation part       47.9621763 magnetization      12.6960029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       213.15810763
  Ewald energy   TEWEN  =     44888.20436096
  -Hartree energ DENC   =    -62460.49461665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1290.60840658
  PAW double counting   =     32648.22606009   -33040.16785659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3872.11358197
  atomic energy  EATOM  =     19697.10264895
  ---------------------------------------------------
  free energy    TOTEN  =      -635.47647100 eV

  energy without entropy =     -635.47647100  energy(sigma->0) =     -635.47647100


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


  average scaling for gradient   1.0637


 average (electrostatic) potential at core
  the test charge radii are     1.0452  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -91.7418       2 -91.4855       3 -92.5957       4 -91.6731       5 -91.6668
       6 -91.6805       7 -40.2994       8 -40.5101       9 -40.4688      10 -40.4273
      11 -40.4835      12 -40.4955      13 -40.6875      14 -40.6218      15 -40.5033
      16 -40.6215      17 -40.6534      18 -40.5551      19 -40.5408      20 -40.4096
      21 -40.2357      22 -40.4398      23 -40.4466      24 -40.4070      25 -38.8953
      26 -39.1287      27 -39.0545      28 -39.0605      29 -58.8040      30 -58.7464
      31 -58.5510      32 -58.7488      33 -58.7478      34 -58.7130      35 -57.3955
      36 -57.6204      37 -57.5799      38 -57.5240      39 -57.5579      40 -57.5642
      41 -57.1268      42 -57.3463      43 -57.2865      44 -57.2472      45 -57.3016
      46 -57.3048      47 -57.2916      48 -57.4577      49 -57.4331      50 -57.3374
      51 -57.3970      52 -57.4065      53 -57.3776      54 -57.3221      55 -57.1662
      56 -57.3194      57 -57.3356      58 -57.2605      59 -57.1992      60 -57.1351
      61 -56.9529      62 -57.1106      63 -57.1176      64 -57.0724      65 -60.0841
      66 -60.3456      67 -60.2806      68 -60.2629      69 -60.2763      70 -60.2843
      71 -55.4132      72 -79.2370      73 -79.2128      74 -78.9024      75 -79.0036
      76 -79.0022      77 -79.0073      78 -79.2833      79 -79.4414      80 -79.5042
      81 -79.5253      82 -79.5284      83 -79.5408      84 -79.0001      85 -79.0109
      86 -78.7568      87 -78.9391      88 -78.9417      89 -78.9315      90 -78.5128
 
 
 
 E-fermi :  -2.6803     XC(G=0):  -3.4413     alpha+bet : -2.6597


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8512      1.00000
      2     -25.8105      1.00000
      3     -25.6942      1.00000
      4     -25.6855      1.00000
      5     -25.6468      1.00000
      6     -25.5079      1.00000
      7     -24.1830      1.00000
      8     -24.0579      1.00000
      9     -23.9679      1.00000
     10     -23.9363      1.00000
     11     -23.9271      1.00000
     12     -23.7788      1.00000
     13     -23.3886      1.00000
     14     -23.3503      1.00000
     15     -23.3500      1.00000
     16     -23.3450      1.00000
     17     -23.3406      1.00000
     18     -23.2158      1.00000
     19     -21.2264      1.00000
     20     -20.0263      1.00000
     21     -19.9886      1.00000
     22     -19.8840      1.00000
     23     -19.4144      1.00000
     24     -19.3724      1.00000
     25     -19.2531      1.00000
     26     -17.6745      1.00000
     27     -17.6010      1.00000
     28     -17.4989      1.00000
     29     -17.3743      1.00000
     30     -17.3395      1.00000
     31     -17.2276      1.00000
     32     -17.1063      1.00000
     33     -17.0705      1.00000
     34     -16.9455      1.00000
     35     -16.0107      1.00000
     36     -15.9097      1.00000
     37     -15.7972      1.00000
     38     -14.5941      1.00000
     39     -14.5686      1.00000
     40     -14.4730      1.00000
     41     -14.4086      1.00000
     42     -14.2507      1.00000
     43     -14.2216      1.00000
     44     -14.0971      1.00000
     45     -13.7842      1.00000
     46     -13.5917      1.00000
     47     -13.4984      1.00000
     48     -13.2207      1.00000
     49     -13.1845      1.00000
     50     -13.0679      1.00000
     51     -12.7880      1.00000
     52     -12.7304      1.00000
     53     -12.5450      1.00000
     54     -12.4666      1.00000
     55     -12.3334      1.00000
     56     -12.2871      1.00000
     57     -11.9247      1.00000
     58     -11.8658      1.00000
     59     -11.6502      1.00000
     60     -11.3368      1.00000
     61     -11.3147      1.00000
     62     -11.1855      1.00000
     63     -11.0345      1.00000
     64     -10.9191      1.00000
     65     -10.8812      1.00000
     66     -10.8322      1.00000
     67     -10.8062      1.00000
     68     -10.7316      1.00000
     69     -10.6917      1.00000
     70     -10.6510      1.00000
     71     -10.5935      1.00000
     72     -10.2413      1.00000
     73     -10.2288      1.00000
     74     -10.1708      1.00000
     75     -10.1571      1.00000
     76     -10.1219      1.00000
     77     -10.0147      1.00000
     78      -9.9003      1.00000
     79      -9.8666      1.00000
     80      -9.8295      1.00000
     81      -9.8238      1.00000
     82      -9.7140      1.00000
     83      -9.5816      1.00000
     84      -9.5558      1.00000
     85      -9.5355      1.00000
     86      -9.4939      1.00000
     87      -9.4287      1.00000
     88      -9.3939      1.00000
     89      -9.2553      1.00000
     90      -8.8550      1.00000
     91      -8.8253      1.00000
     92      -8.7513      1.00000
     93      -8.7006      1.00000
     94      -8.6691      1.00000
     95      -8.6685      1.00000
     96      -8.6361      1.00000
     97      -8.6251      1.00000
     98      -8.6054      1.00000
     99      -8.5890      1.00000
    100      -8.5367      1.00000
    101      -8.4482      1.00000
    102      -8.3168      1.00000
    103      -8.2916      1.00000
    104      -8.2591      1.00000
    105      -8.1429      1.00000
    106      -7.8779      1.00000
    107      -7.8098      1.00000
    108      -7.7761      1.00000
    109      -7.7228      1.00000
    110      -7.6713      1.00000
    111      -7.6485      1.00000
    112      -7.5938      1.00000
    113      -7.5700      1.00000
    114      -7.5082      1.00000
    115      -7.4839      1.00000
    116      -7.4181      1.00000
    117      -7.3904      1.00000
    118      -7.3331      1.00000
    119      -7.2784      1.00000
    120      -7.2170      1.00000
    121      -7.1428      1.00000
    122      -7.0955      1.00000
    123      -7.0152      1.00000
    124      -6.9735      1.00000
    125      -6.9173      1.00000
    126      -6.8694      1.00000
    127      -6.8467      1.00000
    128      -6.8280      1.00000
    129      -6.7953      1.00000
    130      -6.7927      1.00000
    131      -6.7214      1.00000
    132      -6.7032      1.00000
    133      -6.6651      1.00000
    134      -6.6264      1.00000
    135      -6.5893      1.00000
    136      -6.5476      1.00000
    137      -6.4594      1.00000
    138      -6.3421      1.00000
    139      -6.2776      1.00000
    140      -6.2592      1.00000
    141      -6.2115      1.00000
    142      -6.1310      1.00000
    143      -5.9489      1.00000
    144      -5.9386      1.00000
    145      -5.8960      1.00000
    146      -5.7994      1.00000
    147      -5.7402      1.00000
    148      -5.5398      1.00000
    149      -5.4889      1.00000
    150      -5.3842      1.00000
    151      -5.3004      1.00000
    152      -5.2579      1.00000
    153      -5.1952      1.00000
    154      -5.1771      1.00000
    155      -5.0935      1.00000
    156      -5.0111      1.00000
    157      -5.0048      1.00000
    158      -4.9748      1.00000
    159      -4.9156      1.00000
    160      -4.8754      1.00000
    161      -4.8238      1.00000
    162      -4.7420      1.00000
    163      -4.7276      1.00000
    164      -4.6960      1.00000
    165      -4.6579      1.00000
    166      -4.6408      1.00000
    167      -4.6347      1.00000
    168      -4.5447      1.00000
    169      -4.5219      1.00000
    170      -4.4979      1.00000
    171      -4.4203      1.00000
    172      -4.3807      1.00000
    173      -4.3758      1.00000
    174      -4.3180      1.00000
    175      -4.3109      1.00000
    176      -4.2926      1.00000
    177      -4.2573      1.00000
    178      -4.1807      1.00000
    179      -4.1601      1.00000
    180      -4.1299      1.00000
    181      -4.0195      1.00000
    182      -3.8469      1.00000
    183      -3.6924      1.00000
    184      -3.6355      1.00000
    185      -3.5057      1.00000
    186      -3.3636      1.00000
    187      -3.2983      1.00000
    188      -3.1793      1.00000
    189      -3.1488      1.00000
    190      -3.0893      1.00000
    191      -2.4951      0.00000
    192      -0.7256      0.00000
    193      -0.6885      0.00000
    194      -0.6433      0.00000
    195      -0.6306      0.00000
    196      -0.6164      0.00000
    197      -0.4208      0.00000
    198      -0.0127      0.00000
    199       0.0497      0.00000
    200       0.1409      0.00000
    201       0.8586      0.00000
    202       0.8770      0.00000
    203       0.9181      0.00000
    204       1.0231      0.00000
    205       1.0946      0.00000
    206       1.4148      0.00000
    207       1.4451      0.00000
    208       1.4998      0.00000
    209       1.5689      0.00000
    210       1.6338      0.00000
    211       1.6523      0.00000
    212       1.7402      0.00000
    213       1.7948      0.00000
    214       1.9300      0.00000
    215       2.1460      0.00000
    216       2.3211      0.00000
    217       2.3385      0.00000
    218       2.3694      0.00000
    219       2.4015      0.00000
    220       2.4257      0.00000
    221       2.4811      0.00000
    222       2.6177      0.00000
    223       2.8287      0.00000
    224       2.8462      0.00000
    225       2.8606      0.00000
    226       2.9199      0.00000
    227       2.9871      0.00000
    228       3.1415      0.00000
    229       3.1835      0.00000
    230       3.2763      0.00000
    231       3.3434      0.00000
    232       3.4655      0.00000
    233       3.5234      0.00000
    234       3.5854      0.00000
    235       3.6861      0.00000
    236       3.7213      0.00000
    237       3.8280      0.00000
    238       3.8518      0.00000
    239       3.9177      0.00000
    240       3.9542      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.8279      1.00000
      2     -25.7917      1.00000
      3     -25.7217      1.00000
      4     -25.6742      1.00000
      5     -25.6559      1.00000
      6     -25.5097      1.00000
      7     -24.1995      1.00000
      8     -24.0726      1.00000
      9     -23.9875      1.00000
     10     -23.9766      1.00000
     11     -23.9164      1.00000
     12     -23.7939      1.00000
     13     -23.3812      1.00000
     14     -23.3468      1.00000
     15     -23.3364      1.00000
     16     -23.3341      1.00000
     17     -23.3103      1.00000
     18     -23.2011      1.00000
     19     -21.2260      1.00000
     20     -20.0189      1.00000
     21     -19.9817      1.00000
     22     -19.8769      1.00000
     23     -19.4110      1.00000
     24     -19.3721      1.00000
     25     -19.2525      1.00000
     26     -17.6563      1.00000
     27     -17.6001      1.00000
     28     -17.4963      1.00000
     29     -17.3947      1.00000
     30     -17.3613      1.00000
     31     -17.2498      1.00000
     32     -17.1084      1.00000
     33     -17.0726      1.00000
     34     -16.9466      1.00000
     35     -16.0040      1.00000
     36     -15.9233      1.00000
     37     -15.8072      1.00000
     38     -14.6161      1.00000
     39     -14.5835      1.00000
     40     -14.4850      1.00000
     41     -14.4084      1.00000
     42     -14.2295      1.00000
     43     -14.1909      1.00000
     44     -14.0589      1.00000
     45     -13.7476      1.00000
     46     -13.5973      1.00000
     47     -13.4690      1.00000
     48     -13.2283      1.00000
     49     -13.1878      1.00000
     50     -13.0712      1.00000
     51     -12.8178      1.00000
     52     -12.6583      1.00000
     53     -12.6109      1.00000
     54     -12.5205      1.00000
     55     -12.4011      1.00000
     56     -12.2648      1.00000
     57     -11.8764      1.00000
     58     -11.7924      1.00000
     59     -11.5947      1.00000
     60     -11.3299      1.00000
     61     -11.3033      1.00000
     62     -11.1812      1.00000
     63     -11.0461      1.00000
     64     -10.9584      1.00000
     65     -10.9255      1.00000
     66     -10.9056      1.00000
     67     -10.8358      1.00000
     68     -10.7440      1.00000
     69     -10.6462      1.00000
     70     -10.5970      1.00000
     71     -10.5047      1.00000
     72     -10.3426      1.00000
     73     -10.2852      1.00000
     74     -10.2095      1.00000
     75     -10.0852      1.00000
     76     -10.0445      1.00000
     77      -9.9447      1.00000
     78      -9.8825      1.00000
     79      -9.8356      1.00000
     80      -9.7632      1.00000
     81      -9.7109      1.00000
     82      -9.6184      1.00000
     83      -9.5632      1.00000
     84      -9.5208      1.00000
     85      -9.4747      1.00000
     86      -9.4524      1.00000
     87      -9.4244      1.00000
     88      -9.3939      1.00000
     89      -9.2541      1.00000
     90      -8.9526      1.00000
     91      -8.9063      1.00000
     92      -8.8759      1.00000
     93      -8.8452      1.00000
     94      -8.8359      1.00000
     95      -8.8028      1.00000
     96      -8.7457      1.00000
     97      -8.6926      1.00000
     98      -8.6694      1.00000
     99      -8.6083      1.00000
    100      -8.5598      1.00000
    101      -8.5283      1.00000
    102      -8.3869      1.00000
    103      -8.3132      1.00000
    104      -8.2816      1.00000
    105      -8.1542      1.00000
    106      -7.8682      1.00000
    107      -7.8287      1.00000
    108      -7.7403      1.00000
    109      -7.7256      1.00000
    110      -7.6759      1.00000
    111      -7.6424      1.00000
    112      -7.5991      1.00000
    113      -7.5559      1.00000
    114      -7.4864      1.00000
    115      -7.4473      1.00000
    116      -7.4056      1.00000
    117      -7.3791      1.00000
    118      -7.3493      1.00000
    119      -7.2939      1.00000
    120      -7.1897      1.00000
    121      -7.1338      1.00000
    122      -7.0334      1.00000
    123      -6.9558      1.00000
    124      -6.9374      1.00000
    125      -6.8896      1.00000
    126      -6.8643      1.00000
    127      -6.8281      1.00000
    128      -6.8062      1.00000
    129      -6.7378      1.00000
    130      -6.7215      1.00000
    131      -6.6816      1.00000
    132      -6.6191      1.00000
    133      -6.5816      1.00000
    134      -6.5491      1.00000
    135      -6.5051      1.00000
    136      -6.4918      1.00000
    137      -6.3843      1.00000
    138      -6.3615      1.00000
    139      -6.3289      1.00000
    140      -6.3015      1.00000
    141      -6.2429      1.00000
    142      -6.1589      1.00000
    143      -6.0013      1.00000
    144      -5.8904      1.00000
    145      -5.8144      1.00000
    146      -5.7676      1.00000
    147      -5.6819      1.00000
    148      -5.5332      1.00000
    149      -5.4924      1.00000
    150      -5.4725      1.00000
    151      -5.4135      1.00000
    152      -5.2862      1.00000
    153      -5.2318      1.00000
    154      -5.1633      1.00000
    155      -5.1391      1.00000
    156      -5.0357      1.00000
    157      -4.9852      1.00000
    158      -4.9388      1.00000
    159      -4.9163      1.00000
    160      -4.8639      1.00000
    161      -4.8186      1.00000
    162      -4.7692      1.00000
    163      -4.7203      1.00000
    164      -4.7087      1.00000
    165      -4.6803      1.00000
    166      -4.6579      1.00000
    167      -4.6244      1.00000
    168      -4.5546      1.00000
    169      -4.5283      1.00000
    170      -4.4825      1.00000
    171      -4.4480      1.00000
    172      -4.3908      1.00000
    173      -4.3700      1.00000
    174      -4.3433      1.00000
    175      -4.3013      1.00000
    176      -4.2924      1.00000
    177      -4.2438      1.00000
    178      -4.1620      1.00000
    179      -4.1232      1.00000
    180      -4.0668      1.00000
    181      -4.0081      1.00000
    182      -3.8565      1.00000
    183      -3.6973      1.00000
    184      -3.6551      1.00000
    185      -3.5560      1.00000
    186      -3.4714      1.00000
    187      -3.3032      1.00000
    188      -3.2433      1.00000
    189      -3.1603      1.00000
    190      -3.0903      1.00000
    191      -2.5233      0.00000
    192      -0.7492      0.00000
    193      -0.7126      0.00000
    194      -0.6374      0.00000
    195      -0.6186      0.00000
    196      -0.5923      0.00000
    197      -0.3957      0.00000
    198       0.0147      0.00000
    199       0.0756      0.00000
    200       0.1703      0.00000
    201       0.9216      0.00000
    202       0.9628      0.00000
    203       1.0350      0.00000
    204       1.0853      0.00000
    205       1.2329      0.00000
    206       1.4597      0.00000
    207       1.5740      0.00000
    208       1.6178      0.00000
    209       1.6654      0.00000
    210       1.7137      0.00000
    211       1.7521      0.00000
    212       1.8462      0.00000
    213       1.8913      0.00000
    214       2.0125      0.00000
    215       2.1685      0.00000
    216       2.2629      0.00000
    217       2.3124      0.00000
    218       2.4298      0.00000
    219       2.4789      0.00000
    220       2.5059      0.00000
    221       2.6199      0.00000
    222       2.6820      0.00000
    223       2.7321      0.00000
    224       2.7722      0.00000
    225       2.8637      0.00000
    226       2.9046      0.00000
    227       3.0291      0.00000
    228       3.0780      0.00000
    229       3.1286      0.00000
    230       3.2334      0.00000
    231       3.2824      0.00000
    232       3.3350      0.00000
    233       3.4135      0.00000
    234       3.4391      0.00000
    235       3.5492      0.00000
    236       3.5720      0.00000
    237       3.6676      0.00000
    238       3.7408      0.00000
    239       3.8152      0.00000
    240       3.9600      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7781      1.00000
      2     -25.7689      1.00000
      3     -25.7680      1.00000
      4     -25.6700      1.00000
      5     -25.6696      1.00000
      6     -25.5114      1.00000
      7     -24.2153      1.00000
      8     -24.0868      1.00000
      9     -24.0083      1.00000
     10     -23.9994      1.00000
     11     -23.9200      1.00000
     12     -23.8083      1.00000
     13     -23.3738      1.00000
     14     -23.3365      1.00000
     15     -23.3310      1.00000
     16     -23.3198      1.00000
     17     -23.2858      1.00000
     18     -23.1864      1.00000
     19     -21.2257      1.00000
     20     -20.0113      1.00000
     21     -19.9747      1.00000
     22     -19.8696      1.00000
     23     -19.4076      1.00000
     24     -19.3719      1.00000
     25     -19.2521      1.00000
     26     -17.6347      1.00000
     27     -17.6020      1.00000
     28     -17.4943      1.00000
     29     -17.4136      1.00000
     30     -17.3821      1.00000
     31     -17.2710      1.00000
     32     -17.1112      1.00000
     33     -17.0760      1.00000
     34     -16.9489      1.00000
     35     -15.9912      1.00000
     36     -15.9415      1.00000
     37     -15.8172      1.00000
     38     -14.6346      1.00000
     39     -14.5960      1.00000
     40     -14.4928      1.00000
     41     -14.4082      1.00000
     42     -14.2090      1.00000
     43     -14.1637      1.00000
     44     -14.0242      1.00000
     45     -13.7011      1.00000
     46     -13.6248      1.00000
     47     -13.4420      1.00000
     48     -13.2323      1.00000
     49     -13.1966      1.00000
     50     -13.0812      1.00000
     51     -12.7636      1.00000
     52     -12.7051      1.00000
     53     -12.6116      1.00000
     54     -12.5652      1.00000
     55     -12.4942      1.00000
     56     -12.2346      1.00000
     57     -11.8149      1.00000
     58     -11.6731      1.00000
     59     -11.6099      1.00000
     60     -11.3125      1.00000
     61     -11.2709      1.00000
     62     -11.1469      1.00000
     63     -11.0548      1.00000
     64     -10.9849      1.00000
     65     -10.9764      1.00000
     66     -10.9606      1.00000
     67     -10.8389      1.00000
     68     -10.7302      1.00000
     69     -10.6237      1.00000
     70     -10.5487      1.00000
     71     -10.4786      1.00000
     72     -10.4032      1.00000
     73     -10.3526      1.00000
     74     -10.2686      1.00000
     75      -9.9518      1.00000
     76      -9.9159      1.00000
     77      -9.9076      1.00000
     78      -9.8593      1.00000
     79      -9.7915      1.00000
     80      -9.6566      1.00000
     81      -9.6098      1.00000
     82      -9.5764      1.00000
     83      -9.5578      1.00000
     84      -9.5200      1.00000
     85      -9.5020      1.00000
     86      -9.4377      1.00000
     87      -9.4237      1.00000
     88      -9.3758      1.00000
     89      -9.2476      1.00000
     90      -9.1141      1.00000
     91      -9.0686      1.00000
     92      -9.0440      1.00000
     93      -8.9956      1.00000
     94      -8.9637      1.00000
     95      -8.8930      1.00000
     96      -8.8467      1.00000
     97      -8.7235      1.00000
     98      -8.7176      1.00000
     99      -8.6226      1.00000
    100      -8.5516      1.00000
    101      -8.4968      1.00000
    102      -8.4185      1.00000
    103      -8.3302      1.00000
    104      -8.2910      1.00000
    105      -8.1713      1.00000
    106      -7.8237      1.00000
    107      -7.7946      1.00000
    108      -7.7767      1.00000
    109      -7.7518      1.00000
    110      -7.6988      1.00000
    111      -7.6192      1.00000
    112      -7.5564      1.00000
    113      -7.5309      1.00000
    114      -7.4767      1.00000
    115      -7.4682      1.00000
    116      -7.4302      1.00000
    117      -7.3717      1.00000
    118      -7.3481      1.00000
    119      -7.2914      1.00000
    120      -7.1858      1.00000
    121      -7.0922      1.00000
    122      -6.9704      1.00000
    123      -6.9268      1.00000
    124      -6.8694      1.00000
    125      -6.8526      1.00000
    126      -6.8316      1.00000
    127      -6.7988      1.00000
    128      -6.7908      1.00000
    129      -6.7263      1.00000
    130      -6.6866      1.00000
    131      -6.6522      1.00000
    132      -6.6081      1.00000
    133      -6.5902      1.00000
    134      -6.5369      1.00000
    135      -6.5039      1.00000
    136      -6.4855      1.00000
    137      -6.4442      1.00000
    138      -6.3289      1.00000
    139      -6.2188      1.00000
    140      -6.1884      1.00000
    141      -6.1775      1.00000
    142      -6.0871      1.00000
    143      -5.9942      1.00000
    144      -5.8804      1.00000
    145      -5.7553      1.00000
    146      -5.7052      1.00000
    147      -5.6886      1.00000
    148      -5.6523      1.00000
    149      -5.5959      1.00000
    150      -5.5776      1.00000
    151      -5.3876      1.00000
    152      -5.3550      1.00000
    153      -5.1591      1.00000
    154      -5.1343      1.00000
    155      -5.0939      1.00000
    156      -5.0396      1.00000
    157      -4.9878      1.00000
    158      -4.9517      1.00000
    159      -4.9462      1.00000
    160      -4.9177      1.00000
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    162      -4.7897      1.00000
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    164      -4.7429      1.00000
    165      -4.6748      1.00000
    166      -4.6567      1.00000
    167      -4.5862      1.00000
    168      -4.5743      1.00000
    169      -4.5245      1.00000
    170      -4.4893      1.00000
    171      -4.4823      1.00000
    172      -4.3948      1.00000
    173      -4.3807      1.00000
    174      -4.3358      1.00000
    175      -4.3095      1.00000
    176      -4.2684      1.00000
    177      -4.2205      1.00000
    178      -4.1520      1.00000
    179      -4.0919      1.00000
    180      -4.0318      1.00000
    181      -3.9773      1.00000
    182      -3.8695      1.00000
    183      -3.7325      1.00000
    184      -3.7111      1.00000
    185      -3.6025      1.00000
    186      -3.5428      1.00000
    187      -3.3092      1.00000
    188      -3.2738      1.00000
    189      -3.1684      1.00000
    190      -3.0971      1.00000
    191      -2.5517      0.00000
    192      -0.7714      0.00000
    193      -0.7324      0.00000
    194      -0.6477      0.00000
    195      -0.6037      0.00000
    196      -0.5739      0.00000
    197      -0.3742      0.00000
    198       0.0582      0.00000
    199       0.1149      0.00000
    200       0.2131      0.00000
    201       0.9916      0.00000
    202       1.0282      0.00000
    203       1.1526      0.00000
    204       1.3420      0.00000
    205       1.3798      0.00000
    206       1.4389      0.00000
    207       1.6383      0.00000
    208       1.7136      0.00000
    209       1.7765      0.00000
    210       1.8472      0.00000
    211       1.9888      0.00000
    212       2.0383      0.00000
    213       2.0747      0.00000
    214       2.1163      0.00000
    215       2.1864      0.00000
    216       2.2361      0.00000
    217       2.2685      0.00000
    218       2.2872      0.00000
    219       2.3406      0.00000
    220       2.4570      0.00000
    221       2.6157      0.00000
    222       2.6841      0.00000
    223       2.7273      0.00000
    224       2.7605      0.00000
    225       2.8442      0.00000
    226       2.8731      0.00000
    227       2.9300      0.00000
    228       3.0307      0.00000
    229       3.1068      0.00000
    230       3.1544      0.00000
    231       3.2231      0.00000
    232       3.2610      0.00000
    233       3.3118      0.00000
    234       3.3622      0.00000
    235       3.4328      0.00000
    236       3.4887      0.00000
    237       3.5458      0.00000
    238       3.6392      0.00000
    239       3.7648      0.00000
    240       3.7908      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7204      1.00000
      2     -25.6974      1.00000
      3     -25.5682      1.00000
      4     -25.5589      1.00000
      5     -25.5501      1.00000
      6     -25.3828      1.00000
      7     -23.9802      1.00000
      8     -23.9148      1.00000
      9     -23.7708      1.00000
     10     -23.7398      1.00000
     11     -23.7292      1.00000
     12     -23.6345      1.00000
     13     -23.2610      1.00000
     14     -23.2248      1.00000
     15     -23.1978      1.00000
     16     -23.1926      1.00000
     17     -23.1867      1.00000
     18     -23.0588      1.00000
     19     -20.0480      1.00000
     20     -20.0014      1.00000
     21     -19.9701      1.00000
     22     -19.8677      1.00000
     23     -19.3828      1.00000
     24     -19.3460      1.00000
     25     -19.2294      1.00000
     26     -17.6348      1.00000
     27     -17.5641      1.00000
     28     -17.4647      1.00000
     29     -17.3508      1.00000
     30     -17.3170      1.00000
     31     -17.2055      1.00000
     32     -17.0772      1.00000
     33     -17.0465      1.00000
     34     -16.9242      1.00000
     35     -15.9668      1.00000
     36     -15.8723      1.00000
     37     -15.7644      1.00000
     38     -14.5525      1.00000
     39     -14.5217      1.00000
     40     -14.4248      1.00000
     41     -14.4030      1.00000
     42     -14.1912      1.00000
     43     -14.1623      1.00000
     44     -14.0340      1.00000
     45     -13.7158      1.00000
     46     -13.5452      1.00000
     47     -13.4517      1.00000
     48     -13.1780      1.00000
     49     -13.1430      1.00000
     50     -13.0245      1.00000
     51     -12.7120      1.00000
     52     -12.6206      1.00000
     53     -12.4508      1.00000
     54     -12.3633      1.00000
     55     -12.1576      1.00000
     56     -12.1248      1.00000
     57     -11.7798      1.00000
     58     -11.7156      1.00000
     59     -11.5046      1.00000
     60     -11.2021      1.00000
     61     -11.1662      1.00000
     62     -10.9577      1.00000
     63     -10.8893      1.00000
     64     -10.7770      1.00000
     65     -10.7472      1.00000
     66     -10.6889      1.00000
     67     -10.6833      1.00000
     68     -10.5850      1.00000
     69     -10.5568      1.00000
     70     -10.5154      1.00000
     71     -10.4248      1.00000
     72     -10.1469      1.00000
     73     -10.1224      1.00000
     74     -10.0816      1.00000
     75     -10.0635      1.00000
     76     -10.0281      1.00000
     77      -9.9227      1.00000
     78      -9.7773      1.00000
     79      -9.7561      1.00000
     80      -9.7262      1.00000
     81      -9.7042      1.00000
     82      -9.6205      1.00000
     83      -9.4741      1.00000
     84      -9.4575      1.00000
     85      -9.4416      1.00000
     86      -9.3975      1.00000
     87      -9.3427      1.00000
     88      -9.3256      1.00000
     89      -9.1757      1.00000
     90      -8.7074      1.00000
     91      -8.6659      1.00000
     92      -8.6396      1.00000
     93      -8.5971      1.00000
     94      -8.5894      1.00000
     95      -8.5770      1.00000
     96      -8.5453      1.00000
     97      -8.4446      1.00000
     98      -8.4230      1.00000
     99      -8.4089      1.00000
    100      -8.3760      1.00000
    101      -8.3189      1.00000
    102      -8.2211      1.00000
    103      -8.1817      1.00000
    104      -8.0665      1.00000
    105      -7.6905      1.00000
    106      -7.6096      1.00000
    107      -7.5655      1.00000
    108      -7.5197      1.00000
    109      -7.4779      1.00000
    110      -7.4130      1.00000
    111      -7.3746      1.00000
    112      -7.3523      1.00000
    113      -7.3332      1.00000
    114      -7.2401      1.00000
    115      -7.1232      1.00000
    116      -7.0429      1.00000
    117      -7.0151      1.00000
    118      -6.9977      1.00000
    119      -6.9819      1.00000
    120      -6.8792      1.00000
    121      -6.8634      1.00000
    122      -6.8159      1.00000
    123      -6.7764      1.00000
    124      -6.7130      1.00000
    125      -6.7070      1.00000
    126      -6.6749      1.00000
    127      -6.5961      1.00000
    128      -6.4594      1.00000
    129      -6.4112      1.00000
    130      -6.3538      1.00000
    131      -6.2861      1.00000
    132      -6.2341      1.00000
    133      -6.1968      1.00000
    134      -6.1615      1.00000
    135      -6.1171      1.00000
    136      -5.8825      1.00000
    137      -5.8207      1.00000
    138      -5.7154      1.00000
    139      -5.7130      1.00000
    140      -5.7011      1.00000
    141      -5.6750      1.00000
    142      -5.5415      1.00000
    143      -5.4493      1.00000
    144      -5.4184      1.00000
    145      -5.4043      1.00000
    146      -5.2971      1.00000
    147      -5.2207      1.00000
    148      -4.9650      1.00000
    149      -4.9533      1.00000
    150      -4.9203      1.00000
    151      -4.8887      1.00000
    152      -4.8760      1.00000
    153      -4.8308      1.00000
    154      -4.7923      1.00000
    155      -4.6892      1.00000
    156      -4.6514      1.00000
    157      -4.5923      1.00000
    158      -4.4973      1.00000
    159      -3.8485      1.00000
    160      -3.7590      1.00000
    161      -3.6016      1.00000
    162      -3.4043      1.00000
    163      -3.2149      1.00000
    164      -3.2044      1.00000
    165      -3.1395      1.00000
    166      -2.9856      1.00000
    167      -2.9771      1.00000
    168      -2.9461      1.00000
    169      -2.9020      1.00000
    170      -2.8882      1.00000
    171      -2.8645      1.00000
    172      -2.7583      1.00000
    173      -2.4945      0.00000
    174      -2.4228      0.00000
    175      -2.3204      0.00000
    176      -2.3114      0.00000
    177      -2.3071      0.00000
    178      -2.2705      0.00000
    179      -2.1156      0.00000
    180      -1.7650      0.00000
    181      -1.6895      0.00000
    182      -1.5979      0.00000
    183      -1.5914      0.00000
    184      -1.5665      0.00000
    185      -1.4504      0.00000
    186      -1.3388      0.00000
    187      -1.0394      0.00000
    188      -1.0369      0.00000
    189      -1.0200      0.00000
    190      -0.9246      0.00000
    191      -0.9044      0.00000
    192      -0.5860      0.00000
    193      -0.5650      0.00000
    194      -0.5133      0.00000
    195      -0.4916      0.00000
    196      -0.4732      0.00000
    197      -0.2898      0.00000
    198       0.0802      0.00000
    199       0.1218      0.00000
    200       0.1949      0.00000
    201       0.9324      0.00000
    202       0.9723      0.00000
    203       1.0489      0.00000
    204       1.0744      0.00000
    205       1.2892      0.00000
    206       1.4780      0.00000
    207       1.5231      0.00000
    208       1.5724      0.00000
    209       1.6232      0.00000
    210       1.7112      0.00000
    211       1.7197      0.00000
    212       1.7962      0.00000
    213       1.9409      0.00000
    214       2.0921      0.00000
    215       2.2441      0.00000
    216       2.3723      0.00000
    217       2.3861      0.00000
    218       2.4174      0.00000
    219       2.4429      0.00000
    220       2.4884      0.00000
    221       2.5144      0.00000
    222       2.6483      0.00000
    223       2.8554      0.00000
    224       2.8967      0.00000
    225       3.0241      0.00000
    226       3.0260      0.00000
    227       3.0705      0.00000
    228       3.2098      0.00000
    229       3.3067      0.00000
    230       3.3250      0.00000
    231       3.4333      0.00000
    232       3.5160      0.00000
    233       3.5597      0.00000
    234       3.6461      0.00000
    235       3.8066      0.00000
    236       3.8858      0.00000
    237       3.9198      0.00000
    238       3.9522      0.00000
    239       3.9720      0.00000
    240       4.0114      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6978      1.00000
      2     -25.6781      1.00000
      3     -25.5950      1.00000
      4     -25.5606      1.00000
      5     -25.5474      1.00000
      6     -25.3839      1.00000
      7     -24.0000      1.00000
      8     -23.9276      1.00000
      9     -23.7921      1.00000
     10     -23.7815      1.00000
     11     -23.7202      1.00000
     12     -23.6494      1.00000
     13     -23.2535      1.00000
     14     -23.2081      1.00000
     15     -23.1908      1.00000
     16     -23.1824      1.00000
     17     -23.1571      1.00000
     18     -23.0437      1.00000
     19     -20.0470      1.00000
     20     -19.9939      1.00000
     21     -19.9632      1.00000
     22     -19.8608      1.00000
     23     -19.3791      1.00000
     24     -19.3458      1.00000
     25     -19.2289      1.00000
     26     -17.6160      1.00000
     27     -17.5630      1.00000
     28     -17.4620      1.00000
     29     -17.3716      1.00000
     30     -17.3392      1.00000
     31     -17.2281      1.00000
     32     -17.0796      1.00000
     33     -17.0486      1.00000
     34     -16.9253      1.00000
     35     -15.9598      1.00000
     36     -15.8856      1.00000
     37     -15.7743      1.00000
     38     -14.5729      1.00000
     39     -14.5360      1.00000
     40     -14.4355      1.00000
     41     -14.4031      1.00000
     42     -14.1709      1.00000
     43     -14.1286      1.00000
     44     -13.9923      1.00000
     45     -13.6806      1.00000
     46     -13.5443      1.00000
     47     -13.4260      1.00000
     48     -13.1864      1.00000
     49     -13.1444      1.00000
     50     -13.0269      1.00000
     51     -12.7322      1.00000
     52     -12.5546      1.00000
     53     -12.5242      1.00000
     54     -12.4191      1.00000
     55     -12.2501      1.00000
     56     -12.0883      1.00000
     57     -11.7309      1.00000
     58     -11.6427      1.00000
     59     -11.4521      1.00000
     60     -11.1744      1.00000
     61     -11.1446      1.00000
     62     -11.0087      1.00000
     63     -10.8632      1.00000
     64     -10.8422      1.00000
     65     -10.7890      1.00000
     66     -10.7450      1.00000
     67     -10.7066      1.00000
     68     -10.6122      1.00000
     69     -10.4856      1.00000
     70     -10.4500      1.00000
     71     -10.3562      1.00000
     72     -10.2216      1.00000
     73     -10.1841      1.00000
     74     -10.1146      1.00000
     75      -9.9931      1.00000
     76      -9.9527      1.00000
     77      -9.8445      1.00000
     78      -9.7654      1.00000
     79      -9.7293      1.00000
     80      -9.6571      1.00000
     81      -9.6096      1.00000
     82      -9.5341      1.00000
     83      -9.4626      1.00000
     84      -9.4013      1.00000
     85      -9.3886      1.00000
     86      -9.3707      1.00000
     87      -9.3531      1.00000
     88      -9.3080      1.00000
     89      -9.1751      1.00000
     90      -8.8956      1.00000
     91      -8.8445      1.00000
     92      -8.8195      1.00000
     93      -8.8079      1.00000
     94      -8.7624      1.00000
     95      -8.6435      1.00000
     96      -8.6041      1.00000
     97      -8.5302      1.00000
     98      -8.4303      1.00000
     99      -8.4096      1.00000
    100      -8.3718      1.00000
    101      -8.3209      1.00000
    102      -8.2607      1.00000
    103      -8.1999      1.00000
    104      -8.0811      1.00000
    105      -7.6934      1.00000
    106      -7.5831      1.00000
    107      -7.5377      1.00000
    108      -7.4716      1.00000
    109      -7.4570      1.00000
    110      -7.4333      1.00000
    111      -7.3571      1.00000
    112      -7.3063      1.00000
    113      -7.2731      1.00000
    114      -7.1985      1.00000
    115      -7.1445      1.00000
    116      -7.0545      1.00000
    117      -7.0007      1.00000
    118      -6.9796      1.00000
    119      -6.8988      1.00000
    120      -6.8604      1.00000
    121      -6.8424      1.00000
    122      -6.7772      1.00000
    123      -6.7525      1.00000
    124      -6.7143      1.00000
    125      -6.6642      1.00000
    126      -6.6010      1.00000
    127      -6.5494      1.00000
    128      -6.4498      1.00000
    129      -6.3979      1.00000
    130      -6.3310      1.00000
    131      -6.2486      1.00000
    132      -6.1951      1.00000
    133      -6.1891      1.00000
    134      -6.0985      1.00000
    135      -6.0691      1.00000
    136      -5.8954      1.00000
    137      -5.8773      1.00000
    138      -5.8326      1.00000
    139      -5.7709      1.00000
    140      -5.6764      1.00000
    141      -5.6380      1.00000
    142      -5.5372      1.00000
    143      -5.4490      1.00000
    144      -5.3909      1.00000
    145      -5.3275      1.00000
    146      -5.2932      1.00000
    147      -5.1989      1.00000
    148      -4.9854      1.00000
    149      -4.9541      1.00000
    150      -4.9362      1.00000
    151      -4.9186      1.00000
    152      -4.8997      1.00000
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    154      -4.8352      1.00000
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    159      -3.8355      1.00000
    160      -3.7015      1.00000
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    169      -2.9119      1.00000
    170      -2.9086      1.00000
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    172      -2.7427      1.00000
    173      -2.4766      0.00000
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    177      -2.2735      0.00000
    178      -2.2632      0.00000
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    180      -1.7437      0.00000
    181      -1.6586      0.00000
    182      -1.5928      0.00000
    183      -1.5592      0.00000
    184      -1.5431      0.00000
    185      -1.4429      0.00000
    186      -1.3585      0.00000
    187      -1.1433      0.00000
    188      -1.1153      0.00000
    189      -1.0922      0.00000
    190      -1.0125      0.00000
    191      -0.9773      0.00000
    192      -0.5795      0.00000
    193      -0.5253      0.00000
    194      -0.4701      0.00000
    195      -0.4547      0.00000
    196      -0.4017      0.00000
    197      -0.2533      0.00000
    198       0.1103      0.00000
    199       0.1444      0.00000
    200       0.2291      0.00000
    201       0.9978      0.00000
    202       1.0292      0.00000
    203       1.1337      0.00000
    204       1.2322      0.00000
    205       1.4429      0.00000
    206       1.5734      0.00000
    207       1.6392      0.00000
    208       1.6749      0.00000
    209       1.7218      0.00000
    210       1.7799      0.00000
    211       1.8253      0.00000
    212       1.9451      0.00000
    213       2.0359      0.00000
    214       2.1362      0.00000
    215       2.2536      0.00000
    216       2.3232      0.00000
    217       2.3977      0.00000
    218       2.5157      0.00000
    219       2.5328      0.00000
    220       2.6032      0.00000
    221       2.6405      0.00000
    222       2.7309      0.00000
    223       2.7715      0.00000
    224       2.8408      0.00000
    225       2.9337      0.00000
    226       2.9664      0.00000
    227       3.1304      0.00000
    228       3.1506      0.00000
    229       3.2117      0.00000
    230       3.2905      0.00000
    231       3.3366      0.00000
    232       3.3967      0.00000
    233       3.4605      0.00000
    234       3.5246      0.00000
    235       3.5659      0.00000
    236       3.6078      0.00000
    237       3.7082      0.00000
    238       3.8087      0.00000
    239       3.8968      0.00000
    240       3.9797      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6523      1.00000
      2     -25.6502      1.00000
      3     -25.6404      1.00000
      4     -25.5776      1.00000
      5     -25.5426      1.00000
      6     -25.3849      1.00000
      7     -24.0184      1.00000
      8     -23.9406      1.00000
      9     -23.8144      1.00000
     10     -23.8055      1.00000
     11     -23.7252      1.00000
     12     -23.6638      1.00000
     13     -23.2460      1.00000
     14     -23.1928      1.00000
     15     -23.1801      1.00000
     16     -23.1737      1.00000
     17     -23.1322      1.00000
     18     -23.0289      1.00000
     19     -20.0461      1.00000
     20     -19.9862      1.00000
     21     -19.9562      1.00000
     22     -19.8537      1.00000
     23     -19.3755      1.00000
     24     -19.3458      1.00000
     25     -19.2285      1.00000
     26     -17.5935      1.00000
     27     -17.5652      1.00000
     28     -17.4601      1.00000
     29     -17.3907      1.00000
     30     -17.3604      1.00000
     31     -17.2497      1.00000
     32     -17.0826      1.00000
     33     -17.0522      1.00000
     34     -16.9277      1.00000
     35     -15.9461      1.00000
     36     -15.9042      1.00000
     37     -15.7843      1.00000
     38     -14.5901      1.00000
     39     -14.5484      1.00000
     40     -14.4421      1.00000
     41     -14.4028      1.00000
     42     -14.1499      1.00000
     43     -14.0999      1.00000
     44     -13.9542      1.00000
     45     -13.6344      1.00000
     46     -13.5647      1.00000
     47     -13.4018      1.00000
     48     -13.1877      1.00000
     49     -13.1537      1.00000
     50     -13.0364      1.00000
     51     -12.6885      1.00000
     52     -12.6250      1.00000
     53     -12.4908      1.00000
     54     -12.4540      1.00000
     55     -12.3704      1.00000
     56     -12.0621      1.00000
     57     -11.6711      1.00000
     58     -11.5244      1.00000
     59     -11.4588      1.00000
     60     -11.1537      1.00000
     61     -11.0822      1.00000
     62     -10.9720      1.00000
     63     -10.9056      1.00000
     64     -10.8802      1.00000
     65     -10.8245      1.00000
     66     -10.7939      1.00000
     67     -10.7082      1.00000
     68     -10.5952      1.00000
     69     -10.4442      1.00000
     70     -10.4206      1.00000
     71     -10.3250      1.00000
     72     -10.2868      1.00000
     73     -10.2491      1.00000
     74     -10.1704      1.00000
     75      -9.8488      1.00000
     76      -9.8269      1.00000
     77      -9.8174      1.00000
     78      -9.7398      1.00000
     79      -9.6809      1.00000
     80      -9.5568      1.00000
     81      -9.5150      1.00000
     82      -9.4947      1.00000
     83      -9.4819      1.00000
     84      -9.4415      1.00000
     85      -9.4030      1.00000
     86      -9.3615      1.00000
     87      -9.3177      1.00000
     88      -9.2891      1.00000
     89      -9.1573      1.00000
     90      -9.0848      1.00000
     91      -9.0413      1.00000
     92      -9.0003      1.00000
     93      -8.9592      1.00000
     94      -8.9217      1.00000
     95      -8.8004      1.00000
     96      -8.6086      1.00000
     97      -8.5363      1.00000
     98      -8.4562      1.00000
     99      -8.4241      1.00000
    100      -8.3770      1.00000
    101      -8.2999      1.00000
    102      -8.2528      1.00000
    103      -8.2006      1.00000
    104      -8.0917      1.00000
    105      -7.6877      1.00000
    106      -7.5079      1.00000
    107      -7.5023      1.00000
    108      -7.4534      1.00000
    109      -7.4470      1.00000
    110      -7.4119      1.00000
    111      -7.3453      1.00000
    112      -7.2786      1.00000
    113      -7.2702      1.00000
    114      -7.2077      1.00000
    115      -7.1899      1.00000
    116      -7.0599      1.00000
    117      -6.9925      1.00000
    118      -6.9585      1.00000
    119      -6.8654      1.00000
    120      -6.8315      1.00000
    121      -6.7996      1.00000
    122      -6.7407      1.00000
    123      -6.6862      1.00000
    124      -6.6578      1.00000
    125      -6.6179      1.00000
    126      -6.5574      1.00000
    127      -6.5060      1.00000
    128      -6.4746      1.00000
    129      -6.4046      1.00000
    130      -6.3011      1.00000
    131      -6.2613      1.00000
    132      -6.2052      1.00000
    133      -6.1590      1.00000
    134      -6.1514      1.00000
    135      -6.1203      1.00000
    136      -5.9943      1.00000
    137      -5.8389      1.00000
    138      -5.7298      1.00000
    139      -5.6674      1.00000
    140      -5.6591      1.00000
    141      -5.6315      1.00000
    142      -5.5100      1.00000
    143      -5.4956      1.00000
    144      -5.3810      1.00000
    145      -5.2984      1.00000
    146      -5.1967      1.00000
    147      -5.1566      1.00000
    148      -5.1331      1.00000
    149      -5.0468      1.00000
    150      -4.9712      1.00000
    151      -4.9418      1.00000
    152      -4.8929      1.00000
    153      -4.8819      1.00000
    154      -4.8496      1.00000
    155      -4.6852      1.00000
    156      -4.6517      1.00000
    157      -4.5508      1.00000
    158      -4.4845      1.00000
    159      -3.8079      1.00000
    160      -3.6793      1.00000
    161      -3.6394      1.00000
    162      -3.4525      1.00000
    163      -3.4246      1.00000
    164      -3.1797      1.00000
    165      -3.0556      1.00000
    166      -3.0464      1.00000
    167      -2.9858      1.00000
    168      -2.9553      1.00000
    169      -2.9208      1.00000
    170      -2.9118      1.00000
    171      -2.8636      1.00000
    172      -2.7428      1.00000
    173      -2.4867      0.00000
    174      -2.4030      0.00000
    175      -2.3931      0.00000
    176      -2.3210      0.00000
    177      -2.2835      0.00000
    178      -2.2750      0.00000
    179      -2.1517      0.00000
    180      -1.7306      0.00000
    181      -1.6139      0.00000
    182      -1.5650      0.00000
    183      -1.5559      0.00000
    184      -1.5036      0.00000
    185      -1.4422      0.00000
    186      -1.3801      0.00000
    187      -1.2084      0.00000
    188      -1.2047      0.00000
    189      -1.1516      0.00000
    190      -1.0961      0.00000
    191      -1.0312      0.00000
    192      -0.5920      0.00000
    193      -0.5197      0.00000
    194      -0.4433      0.00000
    195      -0.4161      0.00000
    196      -0.3621      0.00000
    197      -0.2298      0.00000
    198       0.1664      0.00000
    199       0.1944      0.00000
    200       0.2839      0.00000
    201       1.0754      0.00000
    202       1.1015      0.00000
    203       1.2116      0.00000
    204       1.5344      0.00000
    205       1.5938      0.00000
    206       1.7101      0.00000
    207       1.7180      0.00000
    208       1.7977      0.00000
    209       1.8488      0.00000
    210       1.9636      0.00000
    211       2.0458      0.00000
    212       2.0879      0.00000
    213       2.1546      0.00000
    214       2.1958      0.00000
    215       2.2472      0.00000
    216       2.3153      0.00000
    217       2.3264      0.00000
    218       2.3545      0.00000
    219       2.4156      0.00000
    220       2.5095      0.00000
    221       2.6442      0.00000
    222       2.7661      0.00000
    223       2.7895      0.00000
    224       2.8638      0.00000
    225       2.9168      0.00000
    226       2.9208      0.00000
    227       2.9778      0.00000
    228       3.0930      0.00000
    229       3.1512      0.00000
    230       3.1973      0.00000
    231       3.2503      0.00000
    232       3.2913      0.00000
    233       3.3327      0.00000
    234       3.3981      0.00000
    235       3.4768      0.00000
    236       3.5542      0.00000
    237       3.6099      0.00000
    238       3.6892      0.00000
    239       3.8252      0.00000
    240       3.8387      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.959  -0.132   0.109   0.182   0.064 -10.255  -0.128   0.105
 -0.132  -9.874   0.069   0.001   0.223  -0.128 -10.174   0.066
  0.109   0.069 -10.269   0.133   0.181   0.105   0.066 -10.554
  0.182   0.001   0.133 -10.122   0.257   0.175   0.001   0.128
  0.064   0.223   0.181   0.257  -9.974   0.062   0.216   0.174
-10.255  -0.128   0.105   0.175   0.062 -10.505  -0.123   0.101
 -0.128 -10.174   0.066   0.001   0.216  -0.123 -10.426   0.064
  0.105   0.066 -10.554   0.128   0.174   0.101   0.064 -10.792
  0.175   0.001   0.128 -10.411   0.248   0.169   0.001   0.123
  0.062   0.216   0.174   0.248 -10.271   0.060   0.208   0.167
  0.010  -0.006   0.028  -0.027   0.043   0.009  -0.006   0.027
  0.016  -0.011   0.051  -0.048   0.077   0.016  -0.011   0.049
  0.013  -0.002  -0.003  -0.000  -0.003   0.013  -0.002  -0.003
 -0.000   0.007   0.007   0.014   0.001   0.000   0.006   0.007
  0.009  -0.000  -0.009  -0.000   0.016   0.008   0.000  -0.008
  0.014  -0.004  -0.002  -0.001  -0.001   0.013  -0.004  -0.002
 -0.001   0.006   0.009   0.016   0.001  -0.001   0.006   0.009
  0.009  -0.001  -0.010  -0.002   0.020   0.009  -0.001  -0.009
 pseudopotential strength for first ion, spin component:           2
 -8.001   0.180   0.026  -0.154  -0.045  -8.381   0.174   0.025
  0.180  -8.038  -0.062  -0.080  -0.125   0.174  -8.417  -0.060
  0.026  -0.062  -7.966  -0.054   0.058   0.025  -0.060  -8.346
 -0.154  -0.080  -0.054  -8.154  -0.087  -0.149  -0.078  -0.052
 -0.045  -0.125   0.058  -0.087  -7.987  -0.044  -0.122   0.056
 -8.381   0.174   0.025  -0.149  -0.044  -8.710   0.169   0.024
  0.174  -8.417  -0.060  -0.078  -0.122   0.169  -8.745  -0.058
  0.025  -0.060  -8.346  -0.052   0.056   0.024  -0.058  -8.676
 -0.149  -0.078  -0.052  -8.528  -0.084  -0.144  -0.075  -0.050
 -0.044  -0.122   0.056  -0.084  -8.367  -0.043  -0.118   0.054
  0.011   0.008   0.001  -0.003   0.005   0.010   0.008  -0.000
  0.019   0.015   0.000  -0.005   0.008   0.018   0.014  -0.001
  0.021   0.011  -0.009   0.003  -0.021   0.020   0.011  -0.009
  0.003   0.015  -0.002   0.014  -0.001   0.003   0.015  -0.002
  0.011   0.003  -0.009   0.009   0.008   0.010   0.003  -0.008
  0.024   0.014  -0.011   0.004  -0.025   0.023   0.013  -0.011
  0.004   0.018  -0.003   0.016  -0.002   0.004   0.017  -0.003
  0.013   0.004  -0.010   0.011   0.009   0.012   0.004  -0.009
 total augmentation occupancy for first ion, spin component:           1
  6.756   1.244   0.815  -1.645  -0.601  -4.805  -1.546  -0.723   1.927   0.716   0.372  -0.005   0.434   0.136   0.040  -0.037
  1.244   5.433  -0.041  -0.298  -0.250  -1.522  -3.340   0.178   0.363   0.667   0.363  -0.009   0.297   0.113   0.129  -0.029
  0.815  -0.041   5.737  -2.234   0.681  -0.746   0.175  -4.027   2.380  -0.605  -0.110  -0.024  -0.127  -0.295  -0.092   0.012
 -1.645  -0.298  -2.234   8.432  -0.796   1.957   0.370   2.437  -6.378   1.164   0.497  -0.088   0.165   0.001   0.244  -0.010
 -0.601  -0.250   0.681  -0.796   4.910   0.714   0.643  -0.589   1.091  -2.957  -0.271   0.055  -0.295  -0.050  -0.254   0.009
 -4.805  -1.522  -0.746   1.957   0.714   4.408   1.602   0.732  -2.015  -0.749  -0.380   0.041  -0.431  -0.140  -0.035   0.057
 -1.546  -3.340   0.175   0.370   0.643   1.602   2.880  -0.219  -0.384  -0.799  -0.396   0.044  -0.323  -0.129  -0.131   0.041
 -0.723   0.178  -4.027   2.437  -0.589   0.732  -0.219   3.621  -2.470   0.611   0.132   0.013   0.137   0.320   0.089  -0.020
  1.927   0.363   2.380  -6.378   1.091  -2.015  -0.384  -2.470   5.893  -1.209  -0.464   0.095  -0.156  -0.007  -0.262   0.017
  0.716   0.667  -0.605   1.164  -2.957  -0.749  -0.799   0.611  -1.209   2.528   0.284  -0.048   0.339   0.042   0.260  -0.033
  0.372   0.363  -0.110   0.497  -0.271  -0.380  -0.396   0.132  -0.464   0.284   2.019  -0.388  -0.123  -0.051  -0.055   0.032
 -0.005  -0.009  -0.024  -0.088   0.055   0.041   0.044   0.013   0.095  -0.048  -0.388   0.094   0.036   0.015   0.011  -0.007
  0.434   0.297  -0.127   0.165  -0.295  -0.431  -0.323   0.137  -0.156   0.339  -0.123   0.036   0.259  -0.040  -0.041  -0.042
  0.136   0.113  -0.295   0.001  -0.050  -0.140  -0.129   0.320  -0.007   0.042  -0.051   0.015  -0.040   0.312  -0.034   0.008
  0.040   0.129  -0.092   0.244  -0.254  -0.035  -0.131   0.089  -0.262   0.260  -0.055   0.011  -0.041  -0.034   0.309   0.007
 -0.037  -0.029   0.012  -0.010   0.009   0.057   0.041  -0.020   0.017  -0.033   0.032  -0.007  -0.042   0.008   0.007   0.009
 -0.010   0.000   0.028   0.016   0.004   0.017   0.014  -0.038  -0.007  -0.003   0.013  -0.003   0.008  -0.049   0.007  -0.001
 -0.015  -0.007   0.004  -0.021   0.037   0.018   0.014  -0.009   0.033  -0.041   0.012  -0.002   0.007   0.007  -0.051  -0.001
 total augmentation occupancy for first ion, spin component:           2
  3.651   1.165   0.513  -1.892  -0.394  -2.177  -0.672  -0.493   1.271   0.222  -0.007   0.058   0.088   0.043  -0.023   0.019
  1.165   2.740  -0.289  -0.531  -0.993  -0.696  -1.547   0.118   0.362   0.485   0.071   0.053   0.120   0.037   0.044   0.017
  0.513  -0.289   4.300  -1.736  -0.021  -0.467   0.118  -2.417   1.276  -0.079  -0.081  -0.025  -0.033  -0.105  -0.025  -0.008
 -1.892  -0.531  -1.736   4.613  -1.088   1.235   0.348   1.214  -2.968   0.546   0.080  -0.008   0.027   0.020   0.082   0.007
 -0.394  -0.993  -0.021  -1.088   2.764   0.219   0.511  -0.093   0.622  -1.454  -0.131  -0.004  -0.117  -0.016  -0.084  -0.023
 -2.177  -0.696  -0.467   1.235   0.219   1.210   0.428   0.379  -0.854  -0.125   0.012  -0.039  -0.053  -0.021   0.014  -0.014
 -0.672  -1.547   0.118   0.348   0.511   0.428   0.769  -0.041  -0.240  -0.261  -0.030  -0.037  -0.063  -0.018  -0.025  -0.011
 -0.493   0.118  -2.417   1.214  -0.093   0.379  -0.041   1.304  -0.879   0.091   0.042   0.017   0.018   0.051   0.024   0.005
  1.271   0.362   1.276  -2.968   0.622  -0.854  -0.240  -0.879   1.827  -0.334  -0.050  -0.001  -0.016  -0.018  -0.048  -0.006
  0.222   0.485  -0.079   0.546  -1.454  -0.125  -0.261   0.091  -0.334   0.679   0.064   0.008   0.056   0.014   0.041   0.015
 -0.007   0.071  -0.081   0.080  -0.131   0.012  -0.030   0.042  -0.050   0.064  -0.161   0.076   0.019   0.007   0.008  -0.002
  0.058   0.053  -0.025  -0.008  -0.004  -0.039  -0.037   0.017  -0.001   0.008   0.076  -0.018  -0.002  -0.000  -0.001   0.001
  0.088   0.120  -0.033   0.027  -0.117  -0.053  -0.063   0.018  -0.016   0.056   0.019  -0.002   0.006   0.005   0.007   0.004
  0.043   0.037  -0.105   0.020  -0.016  -0.021  -0.018   0.051  -0.018   0.014   0.007  -0.000   0.005  -0.001   0.002  -0.001
 -0.023   0.044  -0.025   0.082  -0.084   0.014  -0.025   0.024  -0.048   0.041   0.008  -0.001   0.007   0.002  -0.002  -0.000
  0.019   0.017  -0.008   0.007  -0.023  -0.014  -0.011   0.005  -0.006   0.015  -0.002   0.001   0.004  -0.001  -0.000  -0.001
  0.004   0.011  -0.011   0.006  -0.007  -0.004  -0.007   0.009  -0.004   0.004  -0.001   0.001  -0.000   0.005  -0.000   0.000
  0.002   0.005  -0.008   0.009  -0.004  -0.000  -0.004   0.005  -0.007   0.004  -0.001   0.000  -0.001  -0.000   0.005   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.321   0.418   7.152   7.891
  2        0.311   0.397   7.175   7.883
  3        0.397   0.574   7.201   8.172
  4        0.305   0.388   7.156   7.850
  5        0.306   0.388   7.156   7.850
  6        0.307   0.391   7.154   7.852
  7        0.642   0.048   0.000   0.690
  8        0.642   0.048   0.000   0.689
  9        0.642   0.048   0.000   0.690
 10        0.642   0.048   0.000   0.690
 11        0.642   0.048   0.000   0.689
 12        0.642   0.048   0.000   0.690
 13        0.647   0.046   0.000   0.694
 14        0.647   0.046   0.000   0.693
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.648   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.640   0.047   0.000   0.687
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.633   0.046   0.000   0.680
 26        0.641   0.043   0.000   0.684
 27        0.640   0.043   0.000   0.684
 28        0.640   0.044   0.000   0.684
 29        0.856   1.719   0.000   2.575
 30        0.854   1.713   0.000   2.566
 31        0.854   1.710   0.000   2.564
 32        0.853   1.708   0.000   2.562
 33        0.854   1.709   0.000   2.563
 34        0.853   1.709   0.000   2.562
 35        0.860   1.782   0.000   2.642
 36        0.859   1.785   0.000   2.644
 37        0.860   1.786   0.000   2.646
 38        0.858   1.786   0.000   2.644
 39        0.858   1.786   0.000   2.643
 40        0.858   1.786   0.000   2.643
 41        0.871   1.766   0.000   2.637
 42        0.870   1.763   0.000   2.633
 43        0.871   1.766   0.000   2.637
 44        0.870   1.764   0.000   2.635
 45        0.870   1.764   0.000   2.634
 46        0.870   1.765   0.000   2.635
 47        0.860   1.773   0.000   2.632
 48        0.859   1.772   0.000   2.631
 49        0.860   1.771   0.000   2.631
 50        0.859   1.773   0.000   2.633
 51        0.859   1.774   0.000   2.633
 52        0.859   1.775   0.000   2.634
 53        0.871   1.765   0.000   2.636
 54        0.871   1.763   0.000   2.633
 55        0.870   1.765   0.000   2.635
 56        0.871   1.763   0.000   2.634
 57        0.871   1.763   0.000   2.634
 58        0.871   1.763   0.000   2.634
 59        0.871   1.786   0.000   2.657
 60        0.871   1.781   0.000   2.652
 61        0.872   1.780   0.000   2.652
 62        0.871   1.783   0.000   2.654
 63        0.871   1.783   0.000   2.654
 64        0.871   1.783   0.000   2.654
 65        0.864   1.702   0.000   2.566
 66        0.861   1.691   0.000   2.552
 67        0.862   1.698   0.000   2.560
 68        0.862   1.698   0.000   2.560
 69        0.862   1.698   0.000   2.560
 70        0.862   1.698   0.000   2.560
 71        0.841   1.808   0.000   2.649
 72        1.551   3.566   0.000   5.116
 73        1.554   3.547   0.000   5.102
 74        1.558   3.529   0.000   5.087
 75        1.550   3.555   0.000   5.104
 76        1.550   3.555   0.000   5.105
 77        1.550   3.554   0.000   5.104
 78        1.563   3.595   0.000   5.159
 79        1.565   3.577   0.000   5.143
 80        1.566   3.585   0.000   5.151
 81        1.562   3.600   0.000   5.161
 82        1.562   3.599   0.000   5.161
 83        1.562   3.600   0.000   5.162
 84        1.572   3.569   0.000   5.141
 85        1.572   3.562   0.000   5.134
 86        1.578   3.550   0.000   5.128
 87        1.571   3.560   0.000   5.131
 88        1.572   3.559   0.000   5.131
 89        1.571   3.560   0.000   5.132
 90        1.606   3.247   0.000   4.854
------------------------------------------------
tot       82.940 146.524  42.994 272.458
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.012   0.022   2.510   2.545
  2        0.012   0.023   2.416   2.451
  3        0.010   0.010   1.987   2.006
  4        0.010   0.019   2.493   2.522
  5        0.010   0.019   2.496   2.525
  6        0.010   0.019   2.498   2.528
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.001
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.001   0.000  -0.001
 30        0.000   0.000   0.000   0.001
 31        0.000   0.003   0.000   0.004
 32        0.000  -0.003   0.000  -0.002
 33        0.000  -0.001   0.000  -0.000
 34        0.000  -0.004   0.000  -0.004
 35        0.002   0.008   0.000   0.010
 36        0.002   0.014   0.000   0.016
 37        0.002   0.011   0.000   0.013
 38        0.003   0.017   0.000   0.020
 39        0.003   0.016   0.000   0.019
 40        0.003   0.016   0.000   0.019
 41        0.001   0.003   0.000   0.003
 42        0.000   0.001   0.000   0.001
 43        0.000   0.001   0.000   0.002
 44        0.000  -0.002   0.000  -0.002
 45        0.000  -0.001   0.000  -0.001
 46        0.000   0.001   0.000   0.002
 47       -0.000  -0.003   0.000  -0.003
 48        0.001   0.012   0.000   0.012
 49        0.000   0.003   0.000   0.004
 50        0.001   0.010   0.000   0.011
 51        0.001   0.009   0.000   0.010
 52        0.000   0.009   0.000   0.010
 53        0.000  -0.002   0.000  -0.002
 54        0.000  -0.001   0.000  -0.001
 55        0.000   0.002   0.000   0.002
 56       -0.000  -0.003   0.000  -0.004
 57        0.000  -0.002   0.000  -0.002
 58       -0.000  -0.005   0.000  -0.005
 59        0.002   0.013   0.000   0.015
 60        0.001   0.007   0.000   0.008
 61        0.001   0.002   0.000   0.003
 62        0.002   0.012   0.000   0.013
 63        0.002   0.012   0.000   0.013
 64        0.002   0.013   0.000   0.014
 65        0.000  -0.000   0.000   0.000
 66        0.001   0.003   0.000   0.004
 67        0.000   0.001   0.000   0.001
 68        0.000  -0.003   0.000  -0.002
 69        0.000  -0.003   0.000  -0.002
 70        0.000  -0.003   0.000  -0.002
 71        0.000   0.002   0.000   0.003
 72        0.013   0.128   0.000   0.141
 73        0.013   0.082   0.000   0.095
 74        0.011   0.085   0.000   0.096
 75        0.014   0.125   0.000   0.138
 76        0.014   0.128   0.000   0.141
 77        0.014   0.128   0.000   0.142
 78        0.014   0.103   0.000   0.117
 79        0.008   0.028   0.000   0.037
 80        0.015   0.111   0.000   0.126
 81        0.015   0.108   0.000   0.122
 82        0.015   0.107   0.000   0.122
 83        0.015   0.107   0.000   0.122
 84        0.005   0.060   0.000   0.065
 85        0.005   0.061   0.000   0.066
 86        0.006   0.066   0.000   0.072
 87        0.004   0.054   0.000   0.059
 88        0.004   0.054   0.000   0.059
 89        0.004   0.056   0.000   0.060
 90        0.008   0.632   0.000   0.640
------------------------------------------------
tot        0.297   2.500  14.400  17.197
 
    FORLOC:  cpu time    0.0507: real time    0.0507
    FORNL :  cpu time    7.1740: real time    7.1778
    STRESS:  cpu time    9.0875: real time    9.0934
    FORCOR:  cpu time    0.3076: real time    0.3086
    OFIELD:  cpu time    0.0023: real time    0.0074

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.04766

 E6    (eV) :    -4.1687
 E8    (eV) :    -1.8790
 % E8        : 31.07
    FORVDW:  cpu time    0.4696: real time    0.6556

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   213.15811   213.15811   213.15811
  Ewald   54928.25435 -5759.61579 -4280.49638  -120.17060   969.78191   124.85855
  Hartree 58029.60873  1429.14133  3001.74394   -54.50614  1052.58405    84.05133
  E(xc)   -1550.59508 -1562.44872 -1562.66631    -0.30577    -0.39046     0.05773
  Local  ************  -577.90085 -3635.09006   166.95867 -2035.09703  -204.46259
  n-local  -721.12316  -698.97163  -698.66400    -1.95089    -3.69499     1.10722
  augment  1056.85852  1063.31493  1063.95564     4.55552     6.66563    -1.74658
  Kinetic  5716.33233  5893.61193  5897.66516     5.67932    10.03362    -4.08808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.35129    -3.60466    -3.58323    -0.02060     0.03500    -0.02100
  -------------------------------------------------------------------------------------
  Total       0.95614    -3.31534    -3.97713     0.23952    -0.08229    -0.24341
  in kB       0.54370    -1.88523    -2.26155     0.13620    -0.04679    -0.13841
  external pressure =       -1.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2817.57
      direct lattice vectors                 reciprocal lattice vectors
     6.765690000  0.000000000  0.000000000     0.147804585 -0.000001548 -0.000001787
     0.000229642 21.929199999  0.000000000     0.000000000  0.045601299  0.026328983
     0.000114818-10.964681452 18.990619904     0.000000000  0.000000000  0.052657575

  length of vectors
     6.765690000 21.929200000 21.928700000     0.147804585  0.052656375  0.052657575


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.496E+02 -.605E+03 0.170E+02   0.485E+02 0.604E+03 -.172E+02   0.111E+01 0.144E+01 0.309E+00
   -.461E+02 0.162E+03 0.563E+03   0.452E+02 -.162E+03 -.561E+03   0.895E+00 0.340E+00 -.214E+01
   0.632E+02 0.130E+03 -.301E+03   -.638E+02 -.130E+03 0.302E+03   0.241E+00 0.169E+01 -.156E+01
   0.271E+02 -.514E+03 0.334E+02   -.260E+02 0.512E+03 -.328E+02   -.116E+01 0.167E+01 -.656E+00
   0.260E+02 0.238E+03 -.464E+03   -.250E+02 -.238E+03 0.463E+03   -.108E+01 -.245E+00 0.184E+01
   0.268E+02 0.289E+03 0.424E+03   -.257E+02 -.287E+03 -.423E+03   -.118E+01 -.141E+01 -.105E+01
   -.551E+02 0.229E+02 -.525E+02   0.607E+02 -.247E+02 0.530E+02   -.559E+01 0.173E+01 -.557E+00
   -.554E+02 -.587E+02 -.289E+01   0.610E+02 0.601E+02 0.408E+01   -.560E+01 -.136E+01 -.118E+01
   -.558E+02 0.255E+02 0.596E+02   0.614E+02 -.252E+02 -.613E+02   -.559E+01 -.289E+00 0.176E+01
   0.558E+02 0.279E+02 0.376E+02   -.614E+02 -.295E+02 -.382E+02   0.561E+01 0.164E+01 0.599E+00
   0.559E+02 -.494E+02 0.845E+01   -.615E+02 0.507E+02 -.958E+01   0.559E+01 -.135E+01 0.113E+01
   0.558E+02 0.203E+02 -.477E+02   -.614E+02 -.200E+02 0.495E+02   0.559E+01 -.302E+00 -.176E+01
   0.382E+02 -.112E+02 0.661E+02   -.415E+02 0.142E+02 -.697E+02   0.330E+01 -.308E+01 0.361E+01
   0.379E+02 0.669E+02 -.187E+02   -.412E+02 -.715E+02 0.179E+02   0.333E+01 0.465E+01 0.784E+00
   0.386E+02 -.520E+02 -.468E+02   -.420E+02 0.534E+02 0.513E+02   0.339E+01 -.131E+01 -.447E+01
   -.386E+02 -.426E+01 -.550E+02   0.420E+02 0.738E+01 0.586E+02   -.336E+01 -.312E+01 -.351E+01
   -.386E+02 0.569E+02 0.239E+02   0.420E+02 -.615E+02 -.229E+02   -.338E+01 0.457E+01 -.955E+00
   -.383E+02 -.532E+02 0.331E+02   0.417E+02 0.547E+02 -.376E+02   -.336E+01 -.150E+01 0.446E+01
   0.533E+02 -.816E+01 0.763E+02   -.589E+02 0.656E+01 -.771E+02   0.557E+01 0.160E+01 0.776E+00
   0.509E+02 0.697E+02 -.198E+02   -.565E+02 -.696E+02 0.217E+02   0.556E+01 -.132E+00 -.188E+01
   0.538E+02 -.711E+02 -.468E+02   -.594E+02 0.725E+02 0.457E+02   0.561E+01 -.138E+01 0.103E+01
   -.534E+02 -.134E+01 -.670E+02   0.590E+02 -.210E+00 0.677E+02   -.558E+01 0.155E+01 -.695E+00
   -.533E+02 0.634E+02 0.322E+02   0.589E+02 -.632E+02 -.340E+02   -.557E+01 -.182E+00 0.175E+01
   -.533E+02 -.598E+02 0.352E+02   0.589E+02 0.612E+02 -.342E+02   -.559E+01 -.136E+01 -.978E+00
   0.260E+02 0.663E+02 -.575E+02   -.303E+02 -.627E+02 0.572E+02   0.435E+01 -.356E+01 0.261E+00
   0.868E+01 0.121E+03 -.275E+02   -.979E+01 -.126E+03 0.245E+02   0.113E+01 0.441E+01 0.299E+01
   -.779E+01 0.948E+02 -.997E+02   0.855E+01 -.963E+02 0.105E+03   -.739E+00 0.150E+01 -.524E+01
   -.362E+02 0.709E+02 -.423E+02   0.408E+02 -.684E+02 0.405E+02   -.458E+01 -.247E+01 0.184E+01
   0.219E+01 -.199E+03 0.211E+03   -.181E+00 0.204E+03 -.214E+03   -.201E+01 -.515E+01 0.258E+01
   0.103E+02 0.264E+03 0.115E+03   -.832E+01 -.269E+03 -.118E+03   -.196E+01 0.492E+01 0.287E+01
   -.663E+01 -.157E+03 -.273E+03   0.840E+01 0.156E+03 0.279E+03   -.176E+01 0.860E+00 -.550E+01
   -.353E+01 -.164E+03 -.186E+03   0.161E+01 0.169E+03 0.189E+03   0.191E+01 -.492E+01 -.255E+01
   -.311E+01 0.256E+03 -.516E+02   0.124E+01 -.261E+03 0.547E+02   0.186E+01 0.462E+01 -.304E+01
   -.406E+01 -.852E+02 0.235E+03   0.214E+01 0.850E+02 -.241E+03   0.192E+01 0.222E+00 0.559E+01
   -.335E+02 -.748E+02 -.229E+03   0.330E+02 0.749E+02 0.230E+03   0.519E+00 -.221E-01 -.899E+00
   -.241E+02 -.196E+03 0.123E+03   0.239E+02 0.197E+03 -.123E+03   0.280E+00 -.765E+00 0.548E+00
   -.198E+02 0.188E+03 0.157E+03   0.194E+02 -.189E+03 -.157E+03   0.418E+00 0.948E+00 0.337E+00
   0.237E+02 -.162E+02 0.191E+03   -.232E+02 0.163E+02 -.192E+03   -.487E+00 -.114E+00 0.111E+01
   0.242E+02 -.161E+03 -.104E+03   -.237E+02 0.162E+03 0.105E+03   -.481E+00 -.837E+00 -.624E+00
   0.244E+02 0.182E+03 -.903E+02   -.239E+02 -.183E+03 0.907E+02   -.494E+00 0.950E+00 -.417E+00
   -.102E+03 -.130E+02 -.182E+03   0.104E+03 0.126E+02 0.183E+03   -.158E+01 0.387E+00 -.715E+00
   -.994E+02 -.162E+03 0.607E+02   0.101E+03 0.163E+03 -.608E+02   -.158E+01 -.899E+00 0.406E-01
   -.979E+02 0.131E+03 0.143E+03   0.994E+02 -.132E+03 -.144E+03   -.156E+01 0.541E+00 0.670E+00
   0.101E+03 0.165E+02 0.127E+03   -.102E+03 -.168E+02 -.128E+03   0.149E+01 0.369E+00 0.864E+00
   0.101E+03 -.127E+03 -.371E+02   -.103E+03 0.128E+03 0.372E+02   0.146E+01 -.880E+00 -.794E-01
   0.100E+03 0.109E+03 -.949E+02   -.101E+03 -.110E+03 0.956E+02   0.144E+01 0.514E+00 -.736E+00
   -.460E+01 -.621E+02 -.109E+03   0.462E+01 0.621E+02 0.109E+03   -.130E-01 0.675E-01 -.199E+00
   -.590E+01 -.610E+02 0.782E+02   0.607E+01 0.613E+02 -.783E+02   -.160E+00 -.330E+00 0.127E+00
   -.189E+01 0.107E+03 0.376E+02   0.195E+01 -.107E+03 -.378E+02   -.713E-01 0.279E+00 0.162E+00
   0.447E+01 -.512E+02 0.510E+02   -.460E+01 0.512E+02 -.515E+02   0.134E+00 0.576E-01 0.434E+00
   0.535E+01 -.296E+02 -.496E+02   -.543E+01 0.299E+02 0.498E+02   0.801E-01 -.267E+00 -.140E+00
   0.272E+01 0.770E+02 -.369E+01   -.277E+01 -.772E+02 0.389E+01   0.474E-01 0.213E+00 -.185E+00
   0.939E+02 -.736E+02 0.184E+03   -.942E+02 0.742E+02 -.185E+03   0.348E+00 -.600E+00 0.645E+00
   0.939E+02 0.206E+03 -.286E+01   -.943E+02 -.207E+03 0.274E+01   0.417E+00 0.816E+00 0.122E+00
   0.941E+02 -.143E+03 -.172E+03   -.945E+02 0.143E+03 0.173E+03   0.454E+00 -.119E+00 -.678E+00
   -.946E+02 -.445E+02 -.149E+03   0.950E+02 0.451E+02 0.150E+03   -.417E+00 -.575E+00 -.572E+00
   -.955E+02 0.173E+03 0.342E+02   0.958E+02 -.174E+03 -.340E+02   -.389E+00 0.728E+00 -.185E+00
   -.943E+02 -.129E+03 0.116E+03   0.947E+02 0.129E+03 -.117E+03   -.386E+00 -.219E+00 0.838E+00
   0.119E+03 -.932E+02 0.223E+03   -.121E+03 0.930E+02 -.223E+03   0.175E+01 0.168E+00 0.455E+00
   0.116E+03 0.239E+03 0.483E+01   -.117E+03 -.240E+03 -.409E+01   0.181E+01 0.415E+00 -.745E+00
   0.117E+03 -.189E+03 -.202E+03   -.119E+03 0.189E+03 0.202E+03   0.183E+01 -.405E+00 0.128E+00
   -.119E+03 -.633E+02 -.190E+03   0.121E+03 0.631E+02 0.190E+03   -.170E+01 0.250E+00 -.398E+00
   -.119E+03 0.214E+03 0.386E+02   0.121E+03 -.214E+03 -.390E+02   -.171E+01 0.201E+00 0.442E+00
   -.119E+03 -.145E+03 0.151E+03   0.121E+03 0.145E+03 -.151E+03   -.169E+01 -.447E+00 0.349E-01
   0.297E+02 -.448E+02 -.292E+03   -.327E+02 0.466E+02 0.297E+03   0.299E+01 -.176E+01 -.498E+01
   0.473E+02 -.291E+03 0.136E+03   -.506E+02 0.294E+03 -.140E+03   0.329E+01 -.350E+01 0.367E+01
   0.320E+02 0.222E+03 0.234E+03   -.351E+02 -.227E+03 -.235E+03   0.313E+01 0.543E+01 0.881E+00
   -.334E+02 0.191E+02 0.282E+03   0.364E+02 -.177E+02 -.288E+03   -.300E+01 -.143E+01 0.552E+01
   -.330E+02 -.257E+03 -.124E+03   0.360E+02 0.261E+03 0.128E+03   -.298E+01 -.404E+01 -.396E+01
   -.335E+02 0.244E+03 -.163E+03   0.365E+02 -.249E+03 0.164E+03   -.300E+01 0.542E+01 -.157E+01
   -.803E+01 0.351E+03 -.225E+03   0.757E+01 -.351E+03 0.225E+03   0.484E+00 -.694E+00 -.823E-01
   0.469E+02 -.205E+03 0.408E+03   -.624E+02 0.180E+03 -.403E+03   0.155E+02 0.247E+02 -.524E+01
   0.802E+02 0.362E+03 0.676E+02   -.963E+02 -.343E+03 -.499E+02   0.161E+02 -.184E+02 -.176E+02
   0.702E+02 -.425E+03 -.307E+03   -.899E+02 0.437E+03 0.283E+03   0.197E+02 -.126E+02 0.241E+02
   -.644E+02 -.145E+03 -.370E+03   0.810E+02 0.120E+03 0.364E+03   -.166E+02 0.251E+02 0.531E+01
   -.626E+02 0.406E+03 0.582E+02   0.789E+02 -.389E+03 -.778E+02   -.163E+02 -.171E+02 0.196E+02
   -.634E+02 -.247E+03 0.313E+03   0.798E+02 0.254E+03 -.288E+03   -.164E+02 -.761E+01 -.243E+02
   0.252E+02 0.568E+02 -.183E+03   -.424E+02 -.658E+02 0.155E+03   0.172E+02 0.892E+01 0.279E+02
   0.535E+02 -.253E+03 0.630E+02   -.693E+02 0.227E+03 -.461E+02   0.158E+02 0.257E+02 -.169E+02
   0.418E+02 0.583E+02 0.306E+03   -.585E+02 -.301E+02 -.296E+03   0.166E+02 -.282E+02 -.925E+01
   -.304E+02 0.323E+02 0.201E+03   0.450E+02 -.322E+02 -.172E+03   -.146E+02 -.109E+00 -.288E+02
   -.304E+02 -.189E+03 -.760E+02   0.451E+02 0.164E+03 0.618E+02   -.147E+02 0.253E+02 0.143E+02
   -.290E+02 0.168E+03 -.129E+03   0.434E+02 -.143E+03 0.114E+03   -.144E+02 -.250E+02 0.148E+02
   -.117E+03 -.582E+03 0.102E+03   0.155E+03 0.604E+03 -.103E+03   -.382E+02 -.228E+02 0.636E+00
   -.130E+03 0.307E+03 0.511E+03   0.169E+03 -.319E+03 -.530E+03   -.385E+02 0.116E+02 0.186E+02
   -.985E+02 0.204E+02 -.500E+03   0.140E+03 -.253E+02 0.519E+03   -.417E+02 0.489E+01 -.187E+02
   0.124E+03 -.526E+03 -.483E+02   -.162E+03 0.549E+03 0.463E+02   0.384E+02 -.221E+02 0.203E+01
   0.124E+03 0.318E+03 -.430E+03   -.163E+03 -.327E+03 0.450E+03   0.385E+02 0.939E+01 -.201E+02
   0.124E+03 0.216E+03 0.476E+03   -.162E+03 -.229E+03 -.494E+03   0.384E+02 0.128E+02 0.182E+02
   -.812E+02 0.607E+03 -.513E+03   0.902E+02 -.625E+03 0.528E+03   -.900E+01 0.176E+02 -.145E+02
 -----------------------------------------------------------------------------------------------
   0.460E+01 -.162E+02 0.137E+02   0.426E-13 0.796E-12 0.796E-12   -.460E+01 0.162E+02 -.137E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.72712      1.00133     12.64677         0.000076     -0.002003     -0.001044
      1.17060     -0.52434     11.80211         0.001292     -0.000219     -0.004006
      3.55764     -0.60578     13.57172         0.001690     -0.004583      0.003900
      1.02146     11.91754      6.35161        -0.000553     -0.002491     -0.000377
      5.53956     10.44823      7.16426        -0.004119      0.003321     -0.002071
      3.27463     10.48622      5.48171        -0.003184     -0.000782      0.003903
      1.50255      0.00697     17.28985         0.002933     -0.001287     -0.000131
      3.80960      4.06073     10.46680         0.004098      0.004233      0.002628
      6.02872     -3.99973     10.27150        -0.001873     -0.001205     -0.000778
      5.17507     10.91870      1.65774        -0.009375     -0.001544     -0.002190
      2.93226     15.02612      8.62985        -0.006417     -0.000825      0.001438
      0.71215      6.93865      8.75973        -0.006959     -0.000165      0.005418
      0.01650      4.81713      8.56890        -0.006253      0.005087     -0.001998
      2.22398     -5.99278     10.60178        -0.005507     -0.002843      0.002287
      4.44303      1.16575     18.89857        -0.008313      0.008281      0.005773
      6.75287     15.80671     10.45949         0.003990      0.004864      0.005166
      4.53824      4.97560      8.50756         0.005546     -0.003478      0.008253
      2.22654     12.12121      0.06597         0.003307      0.002150     -0.003244
      5.83205      2.83071      9.71674        -0.007847     -0.005780      0.000038
      1.29621     -3.99730     11.74685        -0.003875      0.001301      0.009209
      3.52473      1.25124     16.59581        -0.006902      0.009199     -0.005750
      0.92378     13.81841      9.31575         0.001300     -0.005841      0.000287
      5.45487      6.95265      7.32602         0.002010      0.002755     -0.001900
      3.17103     12.10395      2.35530         0.000983      0.001825      0.005418
      5.90518     -3.11660     14.58975         0.020502     -0.003666     -0.004284
      6.52836     -4.70055     14.04045         0.024883     -0.001259     -0.005670
      0.13416     -4.11444     15.68929         0.021428     -0.011012     -0.007853
      0.89352     -3.32465     14.27444         0.018686     -0.010598     -0.000532
      0.89481      2.30780     10.70762         0.001946      0.011257     -0.008819
      3.11822     -2.86905     11.65770         0.001121     -0.003313     -0.000429
      5.36693      0.72742     15.63494         0.003343      0.001169      0.013200
      5.85328     13.26557      8.35628        -0.006698      0.000158      0.004704
      3.61394      8.05155      7.33485         0.000538     -0.002432     -0.000291
      1.33634     11.54497      3.31510        -0.002762      0.005466     -0.009497
      6.72929      0.36425     15.86038         0.005930     -0.001569      0.001045
      2.25711      2.65980     10.90789         0.014756     -0.000515      0.004955
      4.48387     -2.89728     11.24426         0.003905      0.009946     -0.000581
      6.72866     11.21462      3.09051        -0.007695      0.001983      0.002298
      4.48030     13.62700      8.17994         0.000361     -0.004218      0.000702
      2.24480      8.02241      7.74666        -0.011551      0.008735     -0.005736
      0.46441      0.31644     17.17069        -0.013320      0.001572     -0.002567
      2.77072      3.80180     10.26398        -0.012132      0.003339     -0.001046
      4.98929     -4.03684     10.59730        -0.001500     -0.007521     -0.003606
      6.21772     11.21135      1.78014         0.008015      0.002531      0.008999
      3.97421     14.77068      8.82347         0.002130      0.006598      0.010131
      1.75204      6.89973      8.43526         0.003079      0.000119      0.001166
      6.43982      0.59476     18.29079         0.000108      0.000223     -0.009587
      1.99209      4.60628      9.42525        -0.000557      0.001154      0.004003
      4.20315     -5.16127     10.33039        -0.006761     -0.000029     -0.000172
      0.23383     11.52865      0.66572         0.005603      0.002008     -0.002066
      4.75990     15.58248      9.64613        -0.004266      0.000695      0.003510
      2.54619      5.78926      8.73410        -0.000379     -0.003353      0.006204
      0.64169      4.23320      9.24500         0.006425     -0.002632      0.007966
      2.85623     -5.11745     10.75561         0.006696      0.010530      0.004442
      5.08648      0.92308     18.05235         0.005013      0.001052     -0.017872
      6.11552     15.21476      9.80169        -0.012244     -0.010516     -0.008069
      3.89631      5.83773      8.32239        -0.005746      0.007532     -0.000387
      1.59101     11.84186      0.90689        -0.002221     -0.002509      0.012024
      0.10460      3.12183      9.87105         0.007208      0.003850      0.004214
      2.32965     -4.01095     11.40371         0.001684     -0.006728     -0.004315
      4.56634      0.98598     16.77047         0.007798     -0.000111     -0.001580
      6.64615     14.09898      9.17565        -0.002703     -0.001053      0.001420
      4.41515      6.93218      7.65052        -0.005265      0.004930     -0.000405
      2.12659     11.84536      2.18425        -0.006325     -0.000176      0.005586
      0.88521     -0.00389     14.76423         0.007061     -0.003619      0.001805
      3.16868      1.87470     11.77035        -0.002272      0.008520     -0.000112
      5.39846     -1.76429     11.45333        -0.001135     -0.001263     -0.005640
      5.81585     10.86399      4.19034         0.000310      0.003972     -0.003056
      3.56494     12.84837      7.32925        -0.010264     -0.002200     -0.005285
      1.31958      9.13965      7.48846        -0.001784     -0.001686      0.004887
      6.75038     -3.81267     14.64594         0.019901     -0.009248     -0.005178
      0.33222      1.21527     11.24987         0.000487     -0.008930      0.006284
      2.54767     -1.82520     12.28845         0.006262      0.007448      0.002649
      4.80997      0.88956     14.42290         0.002900      0.002089     -0.010092
      6.42485     12.17627      7.81544        -0.006920     -0.010252     -0.004377
      4.17624      9.06133      6.64969        -0.007907      0.005153     -0.004047
      1.90875     11.61175      4.52980        -0.006887      0.004154      0.009874
      0.37232     -0.15130     13.58341        -0.000412     -0.006802     -0.003187
      2.71683      0.81062     12.36634         0.001575     -0.005462      0.001505
      4.91967     -0.69284     12.00573        -0.007025      0.007828     -0.010446
      6.28410     10.92529      5.39564        -0.006013     -0.000511      0.004450
      4.03154     11.77241      6.78241        -0.003427     -0.001406     -0.004170
      1.77867     10.15049      6.82343        -0.006558      0.001129     -0.002094
      4.37454      2.25332     11.89460         0.000336      0.000259      0.003304
      6.61255     -1.82430     11.07831         0.005947      0.001122     -0.002382
      2.11367     -0.18754     14.99799        -0.001088     -0.013043      0.001188
      2.36011     13.21099      7.13088        -0.008553     -0.001393      0.003561
      0.11443      9.12476      7.89986        -0.008434      0.002449     -0.003685
      4.61062     10.51317      3.97620        -0.008360      0.001069      0.000494
      4.20786     -1.78890     14.48090         0.017179     -0.000987     -0.007682
 -----------------------------------------------------------------------------------
    total drift:                               -0.000633      0.000229      0.002267


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -641.52412614 eV

  energy  without entropy=     -641.52412614  energy(sigma->0) =     -641.52412614
 


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


    POTLOK:  cpu time    0.3594: real time    0.3603


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


 stress matrix after NEB project (eV)
      0.95614      0.23952     -0.24341
      0.23952     -3.31534     -0.08229
     -0.24341     -0.08229     -3.97713
  FORCES: max atom, RMS     0.025552    0.010734
  FORCE total and by dimension    0.101835    0.024883
  Stress total and by dimension    5.288672    3.977133
 writing wavefunctions
     LOOP+:  cpu time   74.0186: real time   74.4295
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.321   0.418   7.152   7.891
  2        0.311   0.397   7.175   7.883
  3        0.397   0.574   7.201   8.172
  4        0.305   0.388   7.156   7.850
  5        0.306   0.388   7.156   7.850
  6        0.307   0.391   7.154   7.852
  7        0.642   0.048   0.000   0.690
  8        0.642   0.048   0.000   0.689
  9        0.642   0.048   0.000   0.690
 10        0.642   0.048   0.000   0.690
 11        0.642   0.048   0.000   0.689
 12        0.642   0.048   0.000   0.690
 13        0.647   0.046   0.000   0.694
 14        0.647   0.046   0.000   0.693
 15        0.648   0.046   0.000   0.694
 16        0.647   0.046   0.000   0.693
 17        0.648   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.640   0.047   0.000   0.687
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.633   0.046   0.000   0.680
 26        0.641   0.043   0.000   0.684
 27        0.640   0.043   0.000   0.684
 28        0.640   0.044   0.000   0.684
 29        0.856   1.719   0.000   2.575
 30        0.854   1.713   0.000   2.566
 31        0.854   1.710   0.000   2.564
 32        0.853   1.708   0.000   2.562
 33        0.854   1.709   0.000   2.563
 34        0.853   1.709   0.000   2.562
 35        0.860   1.782   0.000   2.642
 36        0.859   1.785   0.000   2.644
 37        0.860   1.786   0.000   2.646
 38        0.858   1.786   0.000   2.644
 39        0.858   1.786   0.000   2.643
 40        0.858   1.786   0.000   2.643
 41        0.871   1.766   0.000   2.637
 42        0.870   1.763   0.000   2.633
 43        0.871   1.766   0.000   2.637
 44        0.870   1.764   0.000   2.635
 45        0.870   1.764   0.000   2.634
 46        0.870   1.765   0.000   2.635
 47        0.860   1.773   0.000   2.632
 48        0.859   1.772   0.000   2.631
 49        0.860   1.771   0.000   2.631
 50        0.859   1.773   0.000   2.633
 51        0.859   1.774   0.000   2.633
 52        0.859   1.775   0.000   2.634
 53        0.871   1.765   0.000   2.636
 54        0.871   1.763   0.000   2.633
 55        0.870   1.765   0.000   2.635
 56        0.871   1.763   0.000   2.634
 57        0.871   1.763   0.000   2.634
 58        0.871   1.763   0.000   2.634
 59        0.871   1.786   0.000   2.657
 60        0.871   1.781   0.000   2.652
 61        0.872   1.780   0.000   2.652
 62        0.871   1.783   0.000   2.654
 63        0.871   1.783   0.000   2.654
 64        0.871   1.783   0.000   2.654
 65        0.864   1.702   0.000   2.566
 66        0.861   1.691   0.000   2.552
 67        0.862   1.698   0.000   2.560
 68        0.862   1.698   0.000   2.560
 69        0.862   1.698   0.000   2.560
 70        0.862   1.698   0.000   2.560
 71        0.841   1.808   0.000   2.649
 72        1.551   3.566   0.000   5.116
 73        1.554   3.547   0.000   5.102
 74        1.558   3.529   0.000   5.087
 75        1.550   3.555   0.000   5.104
 76        1.550   3.555   0.000   5.105
 77        1.550   3.554   0.000   5.104
 78        1.563   3.595   0.000   5.159
 79        1.565   3.577   0.000   5.143
 80        1.566   3.585   0.000   5.151
 81        1.562   3.600   0.000   5.161
 82        1.562   3.599   0.000   5.161
 83        1.562   3.600   0.000   5.162
 84        1.572   3.569   0.000   5.141
 85        1.572   3.562   0.000   5.134
 86        1.578   3.550   0.000   5.128
 87        1.571   3.560   0.000   5.131
 88        1.572   3.559   0.000   5.131
 89        1.571   3.560   0.000   5.132
 90        1.606   3.247   0.000   4.854
------------------------------------------------
tot       82.940 146.524  42.994 272.458
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.012   0.022   2.510   2.545
  2        0.012   0.023   2.416   2.451
  3        0.010   0.010   1.987   2.006
  4        0.010   0.019   2.493   2.522
  5        0.010   0.019   2.496   2.525
  6        0.010   0.019   2.498   2.528
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.001
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29        0.000  -0.001   0.000  -0.001
 30        0.000   0.000   0.000   0.001
 31        0.000   0.003   0.000   0.004
 32        0.000  -0.003   0.000  -0.002
 33        0.000  -0.001   0.000  -0.000
 34        0.000  -0.004   0.000  -0.004
 35        0.002   0.008   0.000   0.010
 36        0.002   0.014   0.000   0.016
 37        0.002   0.011   0.000   0.013
 38        0.003   0.017   0.000   0.020
 39        0.003   0.016   0.000   0.019
 40        0.003   0.016   0.000   0.019
 41        0.001   0.003   0.000   0.003
 42        0.000   0.001   0.000   0.001
 43        0.000   0.001   0.000   0.002
 44        0.000  -0.002   0.000  -0.002
 45        0.000  -0.001   0.000  -0.001
 46        0.000   0.001   0.000   0.002
 47       -0.000  -0.003   0.000  -0.003
 48        0.001   0.012   0.000   0.012
 49        0.000   0.003   0.000   0.004
 50        0.001   0.010   0.000   0.011
 51        0.001   0.009   0.000   0.010
 52        0.000   0.009   0.000   0.010
 53        0.000  -0.002   0.000  -0.002
 54        0.000  -0.001   0.000  -0.001
 55        0.000   0.002   0.000   0.002
 56       -0.000  -0.003   0.000  -0.004
 57        0.000  -0.002   0.000  -0.002
 58       -0.000  -0.005   0.000  -0.005
 59        0.002   0.013   0.000   0.015
 60        0.001   0.007   0.000   0.008
 61        0.001   0.002   0.000   0.003
 62        0.002   0.012   0.000   0.013
 63        0.002   0.012   0.000   0.013
 64        0.002   0.013   0.000   0.014
 65        0.000  -0.000   0.000   0.000
 66        0.001   0.003   0.000   0.004
 67        0.000   0.001   0.000   0.001
 68        0.000  -0.003   0.000  -0.002
 69        0.000  -0.003   0.000  -0.002
 70        0.000  -0.003   0.000  -0.002
 71        0.000   0.002   0.000   0.003
 72        0.013   0.128   0.000   0.141
 73        0.013   0.082   0.000   0.095
 74        0.011   0.085   0.000   0.096
 75        0.014   0.125   0.000   0.138
 76        0.014   0.128   0.000   0.141
 77        0.014   0.128   0.000   0.142
 78        0.014   0.103   0.000   0.117
 79        0.008   0.028   0.000   0.037
 80        0.015   0.111   0.000   0.126
 81        0.015   0.108   0.000   0.122
 82        0.015   0.107   0.000   0.122
 83        0.015   0.107   0.000   0.122
 84        0.005   0.060   0.000   0.065
 85        0.005   0.061   0.000   0.066
 86        0.006   0.066   0.000   0.072
 87        0.004   0.054   0.000   0.059
 88        0.004   0.054   0.000   0.059
 89        0.004   0.056   0.000   0.060
 90        0.008   0.632   0.000   0.640
------------------------------------------------
tot        0.297   2.500  14.400  17.197
 

 total amount of memory used by VASP on root node   137727. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24076. kBytes
   fftplans  :       8080. kBytes
   grid      :      22210. kBytes
   one-center:        279. kBytes
   wavefun   :      53082. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      152.048
                            User time (sec):      148.661
                          System time (sec):        3.387
                         Elapsed time (sec):      156.159
  
                   Maximum memory used (kb):      303336.
                   Average memory used (kb):           0.
  
                          Minor page faults:        72457
                          Major page faults:            7
                 Voluntary context switches:        26089
