 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.01  00:32:16
 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  0.376  0.667-  76 1.96  70 1.96  68 2.00  80 2.03  74 2.03   3 2.76   2 2.80
   2  0.183  0.290  0.626-  69 1.95  74 1.96  68 2.01  81 2.03  75 2.06   1 2.80   3 2.92
   3  0.534  0.331  0.715-  86 1.83  82 2.08  75 2.08  69 2.10  76 2.11  70 2.19   1 2.76   2 2.92

   4  0.152  0.711  0.335-  79 1.98  71 2.01  83 2.02  73 2.04  77 2.04   6 2.81   5 2.81
   5  0.818  0.664  0.378-  77 1.98  72 2.01  84 2.02  78 2.04  71 2.05   4 2.81   6 2.82
   6  0.485  0.622  0.289-  78 1.98  73 2.00  85 2.01  79 2.04  72 2.05   4 2.81   5 2.82
   7  0.226  0.455  0.912-  38 1.09
   8  0.562  0.460  0.550-  39 1.09
   9  0.896  0.087  0.539-  40 1.09
  10  0.767  0.542  0.088-  41 1.09
  11  0.437  0.912  0.454-  42 1.09
  12  0.103  0.546  0.461-  43 1.09
  13  0.999  0.445  0.452-  50 1.09
  14  0.334  0.004  0.556-  51 1.09
  15  0.662  0.553  0.996-  52 1.09
  16  0.003  0.995  0.550-  53 1.09
  17  0.669  0.450  0.448-  54 1.09
  18  0.332  0.556  0.005-  55 1.09
  19  0.861  0.384  0.512-  56 1.09
  20  0.194  0.125  0.615-  57 1.09
  21  0.530  0.498  0.874-  58 1.09
  22  0.139  0.874  0.490-  59 1.09
  23  0.805  0.510  0.386-  60 1.09
  24  0.471  0.615  0.126-  61 1.09
  25  0.594  0.274  0.784-  86 0.97
  26  0.132  0.386  0.563-  68 1.35  56 1.41  33 1.42
  27  0.464  0.175  0.612-  69 1.34  57 1.41  34 1.43
  28  0.803  0.448  0.824-  70 1.34  58 1.41  32 1.43
  29  0.867  0.824  0.440-  71 1.34  59 1.41  36 1.43
  30  0.533  0.560  0.386-  72 1.34  60 1.41  37 1.43
  31  0.199  0.614  0.176-  73 1.35  61 1.41  35 1.43
  32  0.002  0.435  0.836-  38 1.40  28 1.43  62 1.47
  33  0.334  0.407  0.573-  39 1.41  26 1.42  63 1.48
  34  0.667  0.163  0.591-  40 1.40  27 1.43  64 1.48
  35  0.996  0.593  0.164-  41 1.41  31 1.43  65 1.47
  36  0.665  0.836  0.431-  42 1.41  29 1.43  66 1.47
  37  0.331  0.569  0.408-  43 1.41  30 1.43  67 1.47
  38  0.074  0.467  0.906-   7 1.09  44 1.40  32 1.40
  39  0.408  0.443  0.540-   8 1.09  45 1.40  33 1.41
  40  0.742  0.094  0.557-   9 1.09  46 1.40  34 1.40
  41  0.922  0.558  0.094-  10 1.09  47 1.40  35 1.41
  42  0.591  0.905  0.464-  11 1.09  48 1.40  36 1.41
  43  0.257  0.536  0.444-  12 1.09  49 1.40  37 1.41
  44  0.957  0.510  0.964-  38 1.40  52 1.41  47 1.47
  45  0.292  0.457  0.496-  39 1.40  50 1.41  49 1.48
  46  0.626  0.036  0.542-  40 1.40  51 1.41  48 1.47
  47  0.038  0.544  0.036-  41 1.40  55 1.41  44 1.47
  48  0.708  0.964  0.507-  42 1.40  53 1.41  46 1.47
  49  0.374  0.493  0.459-  43 1.40  54 1.41  45 1.48
  50  0.093  0.436  0.487-  13 1.09  56 1.38  45 1.41
  51  0.427  0.048  0.564-  14 1.09  57 1.38  46 1.41
  52  0.758  0.520  0.951-  15 1.09  58 1.38  44 1.41
  53  0.908  0.951  0.515-  16 1.09  59 1.38  48 1.41
  54  0.574  0.485  0.438-  17 1.09  60 1.38  49 1.41
  55  0.238  0.565  0.049-  18 1.09  61 1.38  47 1.41
  56  0.014  0.401  0.520-  19 1.09  50 1.38  26 1.41
  57  0.348  0.115  0.598-  20 1.09  51 1.38  27 1.41
  58  0.683  0.490  0.884-  21 1.09  52 1.38  28 1.41
  59  0.985  0.883  0.483-  22 1.09  53 1.38  29 1.41
  60  0.651  0.517  0.403-  23 1.09  54 1.38  30 1.41
  61  0.317  0.598  0.116-  24 1.09  55 1.38  31 1.41
  62  0.135  0.388  0.779-  82 1.27  74 1.30  32 1.47
  63  0.469  0.395  0.619-  80 1.27  75 1.30  33 1.48
  64  0.801  0.221  0.602-  81 1.27  76 1.30  34 1.48
  65  0.861  0.606  0.221-  85 1.27  77 1.29  35 1.47
  66  0.528  0.778  0.386-  83 1.27  78 1.29  36 1.47
  67  0.194  0.613  0.394-  84 1.27  79 1.29  37 1.47
  68  0.050  0.350  0.592-  26 1.35   1 2.00   2 2.01
  69  0.380  0.238  0.647-  27 1.34   2 1.95   3 2.10
  70  0.721  0.425  0.760-  28 1.34   1 1.96   3 2.19
  71  0.951  0.760  0.412-  29 1.34   4 2.01   5 2.05
  72  0.617  0.588  0.350-  30 1.34   5 2.01   6 2.05
  73  0.283  0.649  0.240-  31 1.35   6 2.00   4 2.04
  74  0.057  0.351  0.717-  62 1.30   2 1.96   1 2.03
  75  0.400  0.365  0.653-  63 1.30   2 2.06   3 2.08
  76  0.723  0.283  0.627-  64 1.30   1 1.96   3 2.11
  77  0.929  0.640  0.285-  65 1.29   5 1.98   4 2.04
  78  0.596  0.715  0.358-  66 1.29   6 1.98   5 2.04
  79  0.263  0.642  0.359-  67 1.29   4 1.98   6 2.04
  80  0.649  0.414  0.625-  63 1.27   1 2.03
  81  0.983  0.210  0.587-  64 1.27   2 2.03
  82  0.315  0.382  0.791-  62 1.27   3 2.08
  83  0.350  0.790  0.376-  66 1.27   4 2.02
  84  0.016  0.624  0.416-  67 1.27   5 2.02
  85  0.682  0.584  0.210-  65 1.27   6 2.01
  86  0.674  0.297  0.764-  25 0.97   3 1.83
 

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=    230
   number of dos      NEDOS =    301   number of ions     NIONS =     86
   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  19  42  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 =     355.0000    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 =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      32.76       221.09
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.820716  1.550928  9.164543  0.673575
  Thomas-Fermi vector in A             =   1.931748
 
 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           52
 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) 
   0.84578765  0.37603070  0.66718149
   0.18305177  0.29023011  0.62569206
   0.53386305  0.33083324  0.71546796
   0.15173151  0.71056186  0.33514546
   0.81849510  0.66440107  0.37750426
   0.48451732  0.62211349  0.28887946
   0.22606869  0.45522831  0.91233409
   0.56183792  0.45991144  0.55008894
   0.89578565  0.08735527  0.53948318
   0.76746873  0.54172202  0.08760588
   0.43729294  0.91202462  0.45359551
   0.10332304  0.54619190  0.46069112
   0.99899435  0.44462951  0.45152607
   0.33402584  0.00400477  0.55565695
   0.66207567  0.55272575  0.99565260
   0.00265285  0.99520454  0.54960186
   0.66877955  0.45028544  0.44810965
   0.33238913  0.55560986  0.00490663
   0.86085869  0.38392692  0.51195380
   0.19438234  0.12497045  0.61519635
   0.53036944  0.49831448  0.87391302
   0.13937869  0.87400429  0.49000191
   0.80532638  0.50951397  0.38619487
   0.47080406  0.61491287  0.12580369
   0.59435432  0.27423429  0.78353472
   0.13233635  0.38581909  0.56337287
   0.46393637  0.17455782  0.61194422
   0.80257335  0.44810452  0.82413371
   0.86713702  0.82406526  0.43993087
   0.53318688  0.55958683  0.38620014
   0.19882359  0.61423478  0.17560722
   0.00154366  0.43549685  0.83643083
   0.33389360  0.40745359  0.57343310
   0.66665259  0.16303549  0.59062527
   0.99607653  0.59310963  0.16356970
   0.66457946  0.83604754  0.43051991
   0.33065992  0.56902518  0.40767232
   0.07383707  0.46710809  0.90561288
   0.40834954  0.44261445  0.53951688
   0.74200333  0.09412869  0.55651475
   0.92153364  0.55846354  0.09444768
   0.59110288  0.90524939  0.46383425
   0.25711583  0.53585519  0.44369694
   0.95659456  0.50974610  0.96412598
   0.29216947  0.45727318  0.49568471
   0.62631003  0.03567768  0.54230878
   0.03798739  0.54396879  0.03614153
   0.70827521  0.96371822  0.50669594
   0.37408513  0.49304428  0.45942207
   0.09260905  0.43553629  0.48670291
   0.42679670  0.04823113  0.56404741
   0.75785788  0.51950255  0.95121645
   0.90811026  0.95089468  0.51516222
   0.57402843  0.48461777  0.43814315
   0.23826611  0.56477150  0.04908371
   0.01447424  0.40107304  0.51962759
   0.34772431  0.11544180  0.59767138
   0.68327193  0.48992114  0.88352303
   0.98542229  0.88340448  0.48265091
   0.65137998  0.51695045  0.40300212
   0.31660321  0.59845013  0.11643590
   0.13482017  0.38775666  0.77928788
   0.46934136  0.39524264  0.61914567
   0.80067224  0.22089065  0.60207724
   0.86058562  0.60575736  0.22117235
   0.52822357  0.77838271  0.38622647
   0.19441681  0.61335525  0.39429782
   0.04966996  0.35035221  0.59220816
   0.37963179  0.23829952  0.64667979
   0.72091467  0.42470853  0.76049071
   0.95066700  0.76002360  0.41178119
   0.61671683  0.58757165  0.35019131
   0.28302854  0.64929450  0.23970044
   0.05667523  0.35102852  0.71708191
   0.39988547  0.36537472  0.65282019
   0.72256534  0.28288818  0.62678259
   0.92928146  0.64012255  0.28470371
   0.59606703  0.71480462  0.35774714
   0.26270658  0.64205939  0.35948958
   0.64903405  0.41404580  0.62478635
   0.98318787  0.21029269  0.58664910
   0.31506640  0.38151442  0.79055976
   0.35025185  0.78994026  0.37593138
   0.01631157  0.62350137  0.41601538
   0.68247316  0.58402609  0.20968826
   0.67436345  0.29723618  0.76388554
 
 position of ions in cartesian coordinates  (Angst):
   5.72250000  0.93062000 12.67019000
   1.23861000 -0.49600000 11.88228000
   3.61211000 -0.58997000 13.58718000
   1.02677000 11.90729000  6.36462000
   5.53788000 10.43057000  7.16904000
   3.27827000 10.47498000  5.48600000
   1.52972000 -0.02066000 17.32579000
   3.80139000  4.05394000 10.44653000
   6.06069000 -3.99963000 10.24512000
   5.19259000 10.91896000  1.66369000
   2.95885000 15.02644000  8.61406000
   0.69923000  6.92622000  8.74881000
   6.75904000  4.79953000  8.57476000
   2.25998000 -6.00478000 10.55227000
   4.47964000  1.20382000 18.90806000
   0.01824000 15.79783000 10.43728000
   4.52491000  4.96102000  8.50988000
   2.24897000 12.13028000  0.09318000
   5.82445000  2.80580000  9.72232000
   1.31523000 -4.00493000 11.68296000
   3.58853000  1.34546000 16.59615000
   0.94325000 13.79350000  9.30544000
   5.44875000  6.93873000  7.33408000
   3.18547000 12.10515000  2.38909000
   4.02137000 -2.57747000 14.87981000
   0.89550000  2.28350000 10.69880000
   3.13896000 -2.88186000 11.62120000
   5.43016000  0.79021000 15.65081000
   5.86702000 13.24739000  8.35456000
   3.60755000  8.03673000  7.33418000
   1.34534000 11.54420000  3.33489000
   0.01064000  0.37890000 15.88434000
   2.25918000  2.64762000 10.88985000
   4.51047000 -2.90078000 11.21634000
   6.73930000 11.21293000  3.10629000
   4.49658000 13.61334000  8.17584000
   2.23732000  8.00827000  7.74195000
   0.49977000  0.31355000 17.19815000
   2.76293000  3.79055000 10.24576000
   5.02025000 -4.03784000 10.56856000
   6.23495000 11.21107000  1.79362000
   3.99948000 14.76560000  8.80850000
   1.73974000  6.88588000  8.42608000
   6.47225000  0.60699000 18.30935000
   1.97689000  4.59261000  9.41336000
   4.23749000 -5.16386000 10.29878000
   0.25714000 11.53252000  0.68635000
   4.79225000 15.57781000  9.62247000
   2.53111000  5.77465000  8.72471000
   0.62672000  4.21442000  9.24279000
   2.88765000 -5.12693000 10.71161000
   5.12766000  0.96249000 18.06419000
   6.14427000 15.20377000  9.78325000
   3.88386000  5.82318000  8.32061000
   1.61217000 11.84680000  0.93213000
   0.09808000  3.09766000  9.86805000
   2.35269000 -4.02173000 11.35015000
   4.62302000  1.05603000 16.77865000
   6.66732000 14.08024000  9.16584000
   4.40720000  6.91752000  7.65326000
   2.14219000 11.84685000  2.21119000
   0.91233000 -0.04145000 14.79916000
   3.17558000  1.87862000 11.75796000
   5.41722000 -1.75763000 11.43382000
   5.82262000 10.85869000  4.20020000
   3.57402000 12.83446000  7.33468000
   1.31555000  9.12704000  7.48796000
   0.33620000  1.18957000 11.24640000
   2.56860000 -1.86492000 12.28085000
   4.87767000  0.97498000 14.44219000
   6.43214000 12.15166000  7.81998000
   4.17269000  9.04524000  6.65035000
   1.91506000 11.61027000  4.55206000
   0.38361000 -0.16480000 13.61783000
   2.70566000  0.85441000 12.39746000
   4.88879000 -0.66896000 11.90299000
   6.28741000 10.91569000  5.40670000
   4.03301000 11.75251000  6.79384000
   1.77758000 10.13816000  6.82693000
   4.39133000  2.22911000 11.86508000
   6.65206000 -1.82087000 11.14083000
   2.13182000 -0.30193000 15.01322000
   2.36992000 13.20079000  7.13917000
   0.11055000  9.11141000  7.90039000
   4.61756000 10.50806000  3.98211000
   4.56269000 -1.85761000 14.50666000
 


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


 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   135030. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23590. kBytes
   fftplans  :       8080. kBytes
   grid      :      22210. kBytes
   one-center:        279. kBytes
   wavefun   :      50871. kBytes
 
     INWAV:  cpu time    5.2271: real time    5.2366
 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          434 (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    0.0040: real time    0.0046


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


    POTLOK:  cpu time    0.2800: real time    0.2878
    SETDIJ:  cpu time    0.0318: real time    0.0353
    TRIAL :  cpu time    5.7280: real time    5.7694
    CORREC:  cpu time    1.7013: real time    1.7047
    CHARGE:  cpu time    0.3673: real time    0.3675
    --------------------------------------------
      LOOP:  cpu time    8.1243: real time    8.1809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6162553E+03  (-0.8574070E-08)
 number of electron     354.9999988 magnetization      18.9999999
 augmentation part       47.8658290 magnetization      13.4586850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.52790391
  Ewald energy   TEWEN  =     44360.35232821
  -Hartree energ DENC   =    -61765.55695718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1269.93768780
  PAW double counting   =     32216.31179787   -32608.05077964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3807.27015612
  atomic energy  EATOM  =     19512.49284300
  ---------------------------------------------------
  free energy    TOTEN  =      -616.25533215 eV

  energy without entropy =     -616.25533215  energy(sigma->0) =     -616.25533215


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




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


    POTLOK:  cpu time    0.2692: real time    0.2692
    SETDIJ:  cpu time    0.0155: real time    0.0155
    TRIAL :  cpu time    5.6945: real time    5.6965
    CORREC:  cpu time    1.7104: real time    1.7109
    CHARGE:  cpu time    0.3694: real time    0.3697
    --------------------------------------------
      LOOP:  cpu time    8.0597: real time    8.0629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731678E-08  (-0.1333737E-07)
 number of electron     354.9999988 magnetization      18.9999999
 augmentation part       47.8658388 magnetization      13.4586861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       205.52790391
  Ewald energy   TEWEN  =     44360.35232821
  -Hartree energ DENC   =    -61765.55689636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1269.93769605
  PAW double counting   =     32216.31705563   -32608.05610117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3807.27016144
  atomic energy  EATOM  =     19512.49284300
  ---------------------------------------------------
  free energy    TOTEN  =      -616.25533215 eV

  energy without entropy =     -616.25533215  energy(sigma->0) =     -616.25533215


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


  average scaling for gradient   1.0320


 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 -91.9424       2 -91.9763       3 -92.2025       4 -91.6806       5 -91.6646
       6 -91.6785       7 -40.2577       8 -40.5003       9 -40.4558      10 -40.3903
      11 -40.4703      12 -40.5048      13 -40.6840      14 -40.6109      15 -40.4474
      16 -40.6176      17 -40.6611      18 -40.5104      19 -40.5094      20 -40.3982
      21 -40.1856      22 -40.4384      23 -40.4605      24 -40.3775      25 -41.9801
      26 -58.8131      27 -58.7131      28 -58.4776      29 -58.7364      30 -58.7607
      31 -58.6741      32 -57.2996      33 -57.5954      34 -57.5241      35 -57.4938
      36 -57.5481      37 -57.5687      38 -57.0596      39 -57.3293      40 -57.2612
      41 -57.1987      42 -57.2775      43 -57.3124      44 -57.1771      45 -57.4582
      46 -57.3708      47 -57.2802      48 -57.3710      49 -57.4133      50 -57.3763
      51 -57.2899      52 -57.1052      53 -57.3075      54 -57.3465      55 -57.2151
      56 -57.1930      57 -57.0834      58 -56.8678      59 -57.1036      60 -57.1298
      61 -57.0367      62 -60.0907      63 -60.2538      64 -60.2530      65 -60.2465
      66 -60.2760      67 -60.2875      68 -79.2368      69 -79.0177      70 -78.7777
      71 -79.0151      72 -79.0107      73 -78.9993      74 -79.4019      75 -79.3101
      76 -79.4112      77 -79.5133      78 -79.5367      79 -79.5440      80 -78.8821
      81 -78.9617      82 -78.7149      83 -78.9367      84 -78.9511      85 -78.9178
      86 -77.7169
 
 
 
 E-fermi :  -2.8132     XC(G=0):  -3.3390     alpha+bet : -2.5947


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8566      1.00000
      2     -25.7621      1.00000
      3     -25.7027      1.00000
      4     -25.6808      1.00000
      5     -25.5980      1.00000
      6     -25.5260      1.00000
      7     -24.1628      1.00000
      8     -24.0116      1.00000
      9     -23.9809      1.00000
     10     -23.9532      1.00000
     11     -23.9233      1.00000
     12     -23.7589      1.00000
     13     -23.3646      1.00000
     14     -23.3510      1.00000
     15     -23.3428      1.00000
     16     -23.3278      1.00000
     17     -23.2751      1.00000
     18     -23.2184      1.00000
     19     -21.7338      1.00000
     20     -20.0367      1.00000
     21     -19.9790      1.00000
     22     -19.8477      1.00000
     23     -19.4197      1.00000
     24     -19.3535      1.00000
     25     -19.2133      1.00000
     26     -17.6704      1.00000
     27     -17.5849      1.00000
     28     -17.4700      1.00000
     29     -17.3754      1.00000
     30     -17.3273      1.00000
     31     -17.1989      1.00000
     32     -17.1147      1.00000
     33     -17.0561      1.00000
     34     -16.9077      1.00000
     35     -16.0041      1.00000
     36     -15.8863      1.00000
     37     -15.7566      1.00000
     38     -14.5906      1.00000
     39     -14.5555      1.00000
     40     -14.4528      1.00000
     41     -14.2371      1.00000
     42     -14.2007      1.00000
     43     -14.0907      1.00000
     44     -13.7718      1.00000
     45     -13.5779      1.00000
     46     -13.4677      1.00000
     47     -13.2152      1.00000
     48     -13.1683      1.00000
     49     -13.0367      1.00000
     50     -12.7774      1.00000
     51     -12.7040      1.00000
     52     -12.5339      1.00000
     53     -12.4599      1.00000
     54     -12.3409      1.00000
     55     -12.2808      1.00000
     56     -11.8915      1.00000
     57     -11.8444      1.00000
     58     -11.6553      1.00000
     59     -11.3499      1.00000
     60     -11.2916      1.00000
     61     -11.1837      1.00000
     62     -11.0093      1.00000
     63     -10.8950      1.00000
     64     -10.8600      1.00000
     65     -10.8104      1.00000
     66     -10.8010      1.00000
     67     -10.7292      1.00000
     68     -10.6847      1.00000
     69     -10.6242      1.00000
     70     -10.6071      1.00000
     71     -10.2337      1.00000
     72     -10.2309      1.00000
     73     -10.1621      1.00000
     74     -10.1428      1.00000
     75     -10.1124      1.00000
     76      -9.9926      1.00000
     77      -9.8899      1.00000
     78      -9.8516      1.00000
     79      -9.8257      1.00000
     80      -9.8150      1.00000
     81      -9.7317      1.00000
     82      -9.6137      1.00000
     83      -9.5576      1.00000
     84      -9.5326      1.00000
     85      -9.4850      1.00000
     86      -9.3998      1.00000
     87      -9.3795      1.00000
     88      -9.3471      1.00000
     89      -9.1622      1.00000
     90      -8.8199      1.00000
     91      -8.7664      1.00000
     92      -8.7068      1.00000
     93      -8.6688      1.00000
     94      -8.6558      1.00000
     95      -8.6535      1.00000
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     97      -8.6020      1.00000
     98      -8.5976      1.00000
     99      -8.5416      1.00000
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    107      -7.7472      1.00000
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    110      -7.6217      1.00000
    111      -7.5807      1.00000
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    125      -6.8482      1.00000
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    128      -6.6834      1.00000
    129      -6.6671      1.00000
    130      -6.6390      1.00000
    131      -6.6103      1.00000
    132      -6.5106      1.00000
    133      -6.4701      1.00000
    134      -6.3430      1.00000
    135      -6.3224      1.00000
    136      -6.2664      1.00000
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    139      -5.9808      1.00000
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    150      -5.2281      1.00000
    151      -5.2045      1.00000
    152      -5.1589      1.00000
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    154      -5.0348      1.00000
    155      -5.0092      1.00000
    156      -4.9747      1.00000
    157      -4.9291      1.00000
    158      -4.8727      1.00000
    159      -4.8232      1.00000
    160      -4.7991      1.00000
    161      -4.7618      1.00000
    162      -4.7149      1.00000
    163      -4.7107      1.00000
    164      -4.6838      1.00000
    165      -4.6261      1.00000
    166      -4.5811      1.00000
    167      -4.5273      1.00000
    168      -4.5185      1.00000
    169      -4.4834      1.00000
    170      -4.4807      1.00000
    171      -4.3998      1.00000
    172      -4.3290      1.00000
    173      -4.3224      1.00000
    174      -4.2864      1.00000
    175      -4.2198      1.00000
    176      -4.1742      1.00000
    177      -4.0917      1.00000
    178      -3.9805      1.00000
    179      -3.7621      1.00000
    180      -3.6608      1.00000
    181      -3.5852      1.00000
    182      -3.5306      1.00000
    183      -3.3641      1.00000
    184      -3.2650      1.00000
    185      -3.1745      1.00000
    186      -3.1389      1.00000
    187      -2.9384      1.00000
    188      -0.7100      0.00000
    189      -0.6817      0.00000
    190      -0.6370      0.00000
    191      -0.6129      0.00000
    192      -0.6005      0.00000
    193      -0.4166      0.00000
    194      -0.0189      0.00000
    195       0.0553      0.00000
    196       0.1944      0.00000
    197       0.8573      0.00000
    198       0.8760      0.00000
    199       0.9203      0.00000
    200       1.0588      0.00000
    201       1.0740      0.00000
    202       1.3854      0.00000
    203       1.4367      0.00000
    204       1.5190      0.00000
    205       1.5400      0.00000
    206       1.5848      0.00000
    207       1.6541      0.00000
    208       1.7247      0.00000
    209       1.7936      0.00000
    210       1.9446      0.00000
    211       1.9835      0.00000
    212       2.3042      0.00000
    213       2.3432      0.00000
    214       2.3694      0.00000
    215       2.3959      0.00000
    216       2.4119      0.00000
    217       2.4855      0.00000
    218       2.4954      0.00000
    219       2.7979      0.00000
    220       2.8202      0.00000
    221       2.8700      0.00000
    222       2.9325      0.00000
    223       2.9512      0.00000
    224       3.0497      0.00000
    225       3.1815      0.00000
    226       3.2128      0.00000
    227       3.3356      0.00000
    228       3.3992      0.00000
    229       3.5055      0.00000
    230       3.6167      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.8333      1.00000
      2     -25.7413      1.00000
      3     -25.7259      1.00000
      4     -25.6738      1.00000
      5     -25.6111      1.00000
      6     -25.5262      1.00000
      7     -24.1791      1.00000
      8     -24.0275      1.00000
      9     -24.0024      1.00000
     10     -23.9838      1.00000
     11     -23.9200      1.00000
     12     -23.7703      1.00000
     13     -23.3576      1.00000
     14     -23.3381      1.00000
     15     -23.3311      1.00000
     16     -23.3059      1.00000
     17     -23.2618      1.00000
     18     -23.2076      1.00000
     19     -21.7335      1.00000
     20     -20.0294      1.00000
     21     -19.9720      1.00000
     22     -19.8410      1.00000
     23     -19.4170      1.00000
     24     -19.3526      1.00000
     25     -19.2127      1.00000
     26     -17.6541      1.00000
     27     -17.5825      1.00000
     28     -17.4674      1.00000
     29     -17.3960      1.00000
     30     -17.3492      1.00000
     31     -17.2201      1.00000
     32     -17.1163      1.00000
     33     -17.0581      1.00000
     34     -16.9095      1.00000
     35     -15.9994      1.00000
     36     -15.8980      1.00000
     37     -15.7659      1.00000
     38     -14.6118      1.00000
     39     -14.5697      1.00000
     40     -14.4662      1.00000
     41     -14.2149      1.00000
     42     -14.1714      1.00000
     43     -14.0544      1.00000
     44     -13.7368      1.00000
     45     -13.5793      1.00000
     46     -13.4412      1.00000
     47     -13.2217      1.00000
     48     -13.1735      1.00000
     49     -13.0375      1.00000
     50     -12.8054      1.00000
     51     -12.6351      1.00000
     52     -12.5995      1.00000
     53     -12.5105      1.00000
     54     -12.3956      1.00000
     55     -12.2708      1.00000
     56     -11.8469      1.00000
     57     -11.7731      1.00000
     58     -11.5981      1.00000
     59     -11.3479      1.00000
     60     -11.2739      1.00000
     61     -11.1677      1.00000
     62     -11.0439      1.00000
     63     -10.9426      1.00000
     64     -10.9199      1.00000
     65     -10.8853      1.00000
     66     -10.8105      1.00000
     67     -10.7309      1.00000
     68     -10.6273      1.00000
     69     -10.5877      1.00000
     70     -10.5048      1.00000
     71     -10.3444      1.00000
     72     -10.2760      1.00000
     73     -10.2001      1.00000
     74     -10.0725      1.00000
     75     -10.0347      1.00000
     76      -9.9319      1.00000
     77      -9.8795      1.00000
     78      -9.8231      1.00000
     79      -9.7547      1.00000
     80      -9.7068      1.00000
     81      -9.6274      1.00000
     82      -9.5774      1.00000
     83      -9.5171      1.00000
     84      -9.4735      1.00000
     85      -9.4441      1.00000
     86      -9.4254      1.00000
     87      -9.3654      1.00000
     88      -9.3091      1.00000
     89      -9.1706      1.00000
     90      -8.9251      1.00000
     91      -8.8911      1.00000
     92      -8.8659      1.00000
     93      -8.8225      1.00000
     94      -8.7970      1.00000
     95      -8.7760      1.00000
     96      -8.7058      1.00000
     97      -8.6801      1.00000
     98      -8.6359      1.00000
     99      -8.5917      1.00000
    100      -8.5370      1.00000
    101      -8.4098      1.00000
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    105      -7.8859      1.00000
    106      -7.8245      1.00000
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    128      -6.6606      1.00000
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    131      -6.5340      1.00000
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    178      -3.9777      1.00000
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    180      -3.6765      1.00000
    181      -3.6202      1.00000
    182      -3.5800      1.00000
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    184      -3.3003      1.00000
    185      -3.2002      1.00000
    186      -3.1591      1.00000
    187      -2.9628      1.00000
    188      -0.7357      0.00000
    189      -0.7016      0.00000
    190      -0.6206      0.00000
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    192      -0.5741      0.00000
    193      -0.3969      0.00000
    194       0.0083      0.00000
    195       0.0853      0.00000
    196       0.2198      0.00000
    197       0.9238      0.00000
    198       0.9663      0.00000
    199       1.0325      0.00000
    200       1.1164      0.00000
    201       1.2311      0.00000
    202       1.4488      0.00000
    203       1.5826      0.00000
    204       1.6128      0.00000
    205       1.6334      0.00000
    206       1.6809      0.00000
    207       1.7546      0.00000
    208       1.8258      0.00000
    209       1.8849      0.00000
    210       1.9866      0.00000
    211       2.1072      0.00000
    212       2.2265      0.00000
    213       2.3182      0.00000
    214       2.3981      0.00000
    215       2.4818      0.00000
    216       2.4910      0.00000
    217       2.5644      0.00000
    218       2.6306      0.00000
    219       2.6893      0.00000
    220       2.7676      0.00000
    221       2.8093      0.00000
    222       2.8904      0.00000
    223       2.9931      0.00000
    224       3.0576      0.00000
    225       3.1231      0.00000
    226       3.1916      0.00000
    227       3.2408      0.00000
    228       3.3156      0.00000
    229       3.4056      0.00000
    230       3.4565      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7877      1.00000
      2     -25.7683      1.00000
      3     -25.7127      1.00000
      4     -25.6699      1.00000
      5     -25.6323      1.00000
      6     -25.5261      1.00000
      7     -24.1948      1.00000
      8     -24.0428      1.00000
      9     -24.0236      1.00000
     10     -24.0050      1.00000
     11     -23.9242      1.00000
     12     -23.7814      1.00000
     13     -23.3486      1.00000
     14     -23.3294      1.00000
     15     -23.3203      1.00000
     16     -23.2839      1.00000
     17     -23.2500      1.00000
     18     -23.1960      1.00000
     19     -21.7331      1.00000
     20     -20.0220      1.00000
     21     -19.9648      1.00000
     22     -19.8341      1.00000
     23     -19.4144      1.00000
     24     -19.3518      1.00000
     25     -19.2122      1.00000
     26     -17.6367      1.00000
     27     -17.5808      1.00000
     28     -17.4658      1.00000
     29     -17.4149      1.00000
     30     -17.3701      1.00000
     31     -17.2405      1.00000
     32     -17.1188      1.00000
     33     -17.0614      1.00000
     34     -16.9123      1.00000
     35     -15.9915      1.00000
     36     -15.9115      1.00000
     37     -15.7752      1.00000
     38     -14.6293      1.00000
     39     -14.5819      1.00000
     40     -14.4755      1.00000
     41     -14.1945      1.00000
     42     -14.1445      1.00000
     43     -14.0219      1.00000
     44     -13.6948      1.00000
     45     -13.5995      1.00000
     46     -13.4168      1.00000
     47     -13.2255      1.00000
     48     -13.1842      1.00000
     49     -13.0437      1.00000
     50     -12.7551      1.00000
     51     -12.6965      1.00000
     52     -12.5891      1.00000
     53     -12.5414      1.00000
     54     -12.4890      1.00000
     55     -12.2448      1.00000
     56     -11.7899      1.00000
     57     -11.6526      1.00000
     58     -11.6078      1.00000
     59     -11.3245      1.00000
     60     -11.2527      1.00000
     61     -11.1426      1.00000
     62     -11.0507      1.00000
     63     -10.9706      1.00000
     64     -10.9611      1.00000
     65     -10.9533      1.00000
     66     -10.8086      1.00000
     67     -10.7172      1.00000
     68     -10.6014      1.00000
     69     -10.5432      1.00000
     70     -10.4758      1.00000
     71     -10.3987      1.00000
     72     -10.3460      1.00000
     73     -10.2560      1.00000
     74      -9.9283      1.00000
     75      -9.9139      1.00000
     76      -9.9013      1.00000
     77      -9.8577      1.00000
     78      -9.7939      1.00000
     79      -9.6375      1.00000
     80      -9.6025      1.00000
     81      -9.5799      1.00000
     82      -9.5586      1.00000
     83      -9.5175      1.00000
     84      -9.4992      1.00000
     85      -9.4426      1.00000
     86      -9.3923      1.00000
     87      -9.3746      1.00000
     88      -9.2670      1.00000
     89      -9.1937      1.00000
     90      -9.1014      1.00000
     91      -9.0597      1.00000
     92      -9.0355      1.00000
     93      -8.9770      1.00000
     94      -8.9447      1.00000
     95      -8.8224      1.00000
     96      -8.7912      1.00000
     97      -8.7312      1.00000
     98      -8.6830      1.00000
     99      -8.5944      1.00000
    100      -8.5246      1.00000
    101      -8.4294      1.00000
    102      -8.3600      1.00000
    103      -8.2385      1.00000
    104      -8.1268      1.00000
    105      -7.8348      1.00000
    106      -7.8125      1.00000
    107      -7.7964      1.00000
    108      -7.7543      1.00000
    109      -7.7095      1.00000
    110      -7.6651      1.00000
    111      -7.5797      1.00000
    112      -7.5300      1.00000
    113      -7.4667      1.00000
    114      -7.4352      1.00000
    115      -7.4062      1.00000
    116      -7.3123      1.00000
    117      -7.2704      1.00000
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    120      -6.9601      1.00000
    121      -6.9393      1.00000
    122      -6.8816      1.00000
    123      -6.8157      1.00000
    124      -6.8025      1.00000
    125      -6.7715      1.00000
    126      -6.7326      1.00000
    127      -6.6878      1.00000
    128      -6.6416      1.00000
    129      -6.5924      1.00000
    130      -6.5517      1.00000
    131      -6.5277      1.00000
    132      -6.4827      1.00000
    133      -6.4375      1.00000
    134      -6.3613      1.00000
    135      -6.2303      1.00000
    136      -6.1942      1.00000
    137      -6.1807      1.00000
    138      -6.0879      1.00000
    139      -6.0098      1.00000
    140      -5.8875      1.00000
    141      -5.8014      1.00000
    142      -5.7408      1.00000
    143      -5.7247      1.00000
    144      -5.6872      1.00000
    145      -5.6738      1.00000
    146      -5.5957      1.00000
    147      -5.5576      1.00000
    148      -5.4175      1.00000
    149      -5.3180      1.00000
    150      -5.2848      1.00000
    151      -5.2099      1.00000
    152      -5.1498      1.00000
    153      -5.1083      1.00000
    154      -5.0707      1.00000
    155      -4.9827      1.00000
    156      -4.9505      1.00000
    157      -4.9318      1.00000
    158      -4.9056      1.00000
    159      -4.8802      1.00000
    160      -4.8438      1.00000
    161      -4.7892      1.00000
    162      -4.7789      1.00000
    163      -4.7482      1.00000
    164      -4.6743      1.00000
    165      -4.5939      1.00000
    166      -4.5918      1.00000
    167      -4.5678      1.00000
    168      -4.5023      1.00000
    169      -4.4780      1.00000
    170      -4.4455      1.00000
    171      -4.3813      1.00000
    172      -4.3402      1.00000
    173      -4.3136      1.00000
    174      -4.2634      1.00000
    175      -4.1499      1.00000
    176      -4.1377      1.00000
    177      -4.0436      1.00000
    178      -3.9675      1.00000
    179      -3.7979      1.00000
    180      -3.7269      1.00000
    181      -3.6881      1.00000
    182      -3.6115      1.00000
    183      -3.4572      1.00000
    184      -3.3253      1.00000
    185      -3.2230      1.00000
    186      -3.1741      1.00000
    187      -2.9834      1.00000
    188      -0.7587      0.00000
    189      -0.7179      0.00000
    190      -0.6316      0.00000
    191      -0.5894      0.00000
    192      -0.5510      0.00000
    193      -0.3812      0.00000
    194       0.0503      0.00000
    195       0.1283      0.00000
    196       0.2610      0.00000
    197       0.9934      0.00000
    198       1.0322      0.00000
    199       1.1818      0.00000
    200       1.3477      0.00000
    201       1.3851      0.00000
    202       1.4604      0.00000
    203       1.6424      0.00000
    204       1.7087      0.00000
    205       1.7560      0.00000
    206       1.8485      0.00000
    207       2.0009      0.00000
    208       2.0195      0.00000
    209       2.0346      0.00000
    210       2.1311      0.00000
    211       2.1662      0.00000
    212       2.2149      0.00000
    213       2.2535      0.00000
    214       2.2621      0.00000
    215       2.3162      0.00000
    216       2.3558      0.00000
    217       2.4829      0.00000
    218       2.6657      0.00000
    219       2.7242      0.00000
    220       2.7410      0.00000
    221       2.8377      0.00000
    222       2.8509      0.00000
    223       2.8940      0.00000
    224       3.0196      0.00000
    225       3.0849      0.00000
    226       3.0990      0.00000
    227       3.1749      0.00000
    228       3.1895      0.00000
    229       3.2647      0.00000
    230       3.2995      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7246      1.00000
      2     -25.6175      1.00000
      3     -25.5759      1.00000
      4     -25.5525      1.00000
      5     -25.4642      1.00000
      6     -25.3817      1.00000
      7     -23.9315      1.00000
      8     -23.7805      1.00000
      9     -23.7783      1.00000
     10     -23.7530      1.00000
     11     -23.7165      1.00000
     12     -23.5177      1.00000
     13     -23.2114      1.00000
     14     -23.1976      1.00000
     15     -23.1721      1.00000
     16     -23.1560      1.00000
     17     -23.1290      1.00000
     18     -23.0359      1.00000
     19     -21.2001      1.00000
     20     -20.0094      1.00000
     21     -19.9512      1.00000
     22     -19.8203      1.00000
     23     -19.3842      1.00000
     24     -19.3168      1.00000
     25     -19.1761      1.00000
     26     -17.6232      1.00000
     27     -17.5374      1.00000
     28     -17.4231      1.00000
     29     -17.3488      1.00000
     30     -17.2983      1.00000
     31     -17.1679      1.00000
     32     -17.0829      1.00000
     33     -17.0225      1.00000
     34     -16.8729      1.00000
     35     -15.9518      1.00000
     36     -15.8371      1.00000
     37     -15.7062      1.00000
     38     -14.5411      1.00000
     39     -14.5015      1.00000
     40     -14.3962      1.00000
     41     -14.1703      1.00000
     42     -14.1329      1.00000
     43     -14.0155      1.00000
     44     -13.6955      1.00000
     45     -13.5233      1.00000
     46     -13.4103      1.00000
     47     -13.1689      1.00000
     48     -13.1177      1.00000
     49     -12.9830      1.00000
     50     -12.6963      1.00000
     51     -12.5807      1.00000
     52     -12.4306      1.00000
     53     -12.3512      1.00000
     54     -12.1467      1.00000
     55     -12.1050      1.00000
     56     -11.7329      1.00000
     57     -11.6810      1.00000
     58     -11.4940      1.00000
     59     -11.1740      1.00000
     60     -11.1366      1.00000
     61     -10.9437      1.00000
     62     -10.8539      1.00000
     63     -10.7410      1.00000
     64     -10.7033      1.00000
     65     -10.6709      1.00000
     66     -10.6495      1.00000
     67     -10.5809      1.00000
     68     -10.5446      1.00000
     69     -10.4786      1.00000
     70     -10.4065      1.00000
     71     -10.1330      1.00000
     72     -10.1022      1.00000
     73     -10.0676      1.00000
     74     -10.0423      1.00000
     75      -9.9975      1.00000
     76      -9.8872      1.00000
     77      -9.7640      1.00000
     78      -9.7464      1.00000
     79      -9.6991      1.00000
     80      -9.6700      1.00000
     81      -9.6103      1.00000
     82      -9.4832      1.00000
     83      -9.4361      1.00000
     84      -9.4216      1.00000
     85      -9.3768      1.00000
     86      -9.3267      1.00000
     87      -9.2733      1.00000
     88      -9.1376      1.00000
     89      -8.9145      1.00000
     90      -8.6780      1.00000
     91      -8.6320      1.00000
     92      -8.6263      1.00000
     93      -8.5713      1.00000
     94      -8.5429      1.00000
     95      -8.5189      1.00000
     96      -8.4333      1.00000
     97      -8.4292      1.00000
     98      -8.4175      1.00000
     99      -8.3871      1.00000
    100      -8.3578      1.00000
    101      -8.2211      1.00000
    102      -8.1530      1.00000
    103      -8.0713      1.00000
    104      -7.9905      1.00000
    105      -7.6084      1.00000
    106      -7.5862      1.00000
    107      -7.5045      1.00000
    108      -7.4960      1.00000
    109      -7.3756      1.00000
    110      -7.3480      1.00000
    111      -7.3298      1.00000
    112      -7.2886      1.00000
    113      -7.1570      1.00000
    114      -7.0580      1.00000
    115      -7.0499      1.00000
    116      -7.0056      1.00000
    117      -7.0035      1.00000
    118      -6.9440      1.00000
    119      -6.8111      1.00000
    120      -6.7341      1.00000
    121      -6.6759      1.00000
    122      -6.6511      1.00000
    123      -6.6011      1.00000
    124      -6.5861      1.00000
    125      -6.3704      1.00000
    126      -6.3479      1.00000
    127      -6.3223      1.00000
    128      -6.1868      1.00000
    129      -6.1566      1.00000
    130      -6.1319      1.00000
    131      -6.0953      1.00000
    132      -5.8532      1.00000
    133      -5.8170      1.00000
    134      -5.7125      1.00000
    135      -5.7061      1.00000
    136      -5.6720      1.00000
    137      -5.5277      1.00000
    138      -5.4977      1.00000
    139      -5.4255      1.00000
    140      -5.4114      1.00000
    141      -5.2676      1.00000
    142      -5.2548      1.00000
    143      -4.9636      1.00000
    144      -4.9450      1.00000
    145      -4.9132      1.00000
    146      -4.8823      1.00000
    147      -4.8720      1.00000
    148      -4.8411      1.00000
    149      -4.7755      1.00000
    150      -4.6954      1.00000
    151      -4.6554      1.00000
    152      -4.6303      1.00000
    153      -4.5472      1.00000
    154      -4.4572      1.00000
    155      -3.8359      1.00000
    156      -3.7716      1.00000
    157      -3.5743      1.00000
    158      -3.3285      1.00000
    159      -3.2538      1.00000
    160      -3.2225      1.00000
    161      -3.2032      1.00000
    162      -3.1731      1.00000
    163      -3.0696      1.00000
    164      -2.9946      1.00000
    165      -2.9763      1.00000
    166      -2.9389      1.00000
    167      -2.8844      1.00000
    168      -2.8587      1.00000
    169      -2.7687      0.00000
    170      -2.5336      0.00000
    171      -2.4636      0.00000
    172      -2.4303      0.00000
    173      -2.3836      0.00000
    174      -2.3074      0.00000
    175      -2.3030      0.00000
    176      -1.8452      0.00000
    177      -1.7710      0.00000
    178      -1.5911      0.00000
    179      -1.5889      0.00000
    180      -1.5613      0.00000
    181      -1.5535      0.00000
    182      -1.2478      0.00000
    183      -1.0674      0.00000
    184      -1.0261      0.00000
    185      -1.0210      0.00000
    186      -0.9931      0.00000
    187      -0.9625      0.00000
    188      -0.5847      0.00000
    189      -0.5477      0.00000
    190      -0.4966      0.00000
    191      -0.4749      0.00000
    192      -0.4437      0.00000
    193      -0.2835      0.00000
    194       0.0676      0.00000
    195       0.1425      0.00000
    196       0.2718      0.00000
    197       0.9380      0.00000
    198       0.9903      0.00000
    199       1.0404      0.00000
    200       1.1235      0.00000
    201       1.2681      0.00000
    202       1.4339      0.00000
    203       1.5143      0.00000
    204       1.5930      0.00000
    205       1.6323      0.00000
    206       1.6696      0.00000
    207       1.7275      0.00000
    208       1.7732      0.00000
    209       1.9398      0.00000
    210       2.0916      0.00000
    211       2.1216      0.00000
    212       2.3590      0.00000
    213       2.3938      0.00000
    214       2.4217      0.00000
    215       2.4502      0.00000
    216       2.4942      0.00000
    217       2.5248      0.00000
    218       2.5505      0.00000
    219       2.8227      0.00000
    220       2.8829      0.00000
    221       3.0006      0.00000
    222       3.0212      0.00000
    223       3.0735      0.00000
    224       3.1442      0.00000
    225       3.2755      0.00000
    226       3.3152      0.00000
    227       3.4140      0.00000
    228       3.4549      0.00000
    229       3.5551      0.00000
    230       3.6941      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7022      1.00000
      2     -25.5982      1.00000
      3     -25.5967      1.00000
      4     -25.5456      1.00000
      5     -25.4780      1.00000
      6     -25.3813      1.00000
      7     -23.9488      1.00000
      8     -23.8043      1.00000
      9     -23.7957      1.00000
     10     -23.7830      1.00000
     11     -23.7164      1.00000
     12     -23.5309      1.00000
     13     -23.2016      1.00000
     14     -23.1829      1.00000
     15     -23.1501      1.00000
     16     -23.1451      1.00000
     17     -23.1128      1.00000
     18     -23.0229      1.00000
     19     -21.1998      1.00000
     20     -20.0019      1.00000
     21     -19.9440      1.00000
     22     -19.8134      1.00000
     23     -19.3815      1.00000
     24     -19.3158      1.00000
     25     -19.1755      1.00000
     26     -17.6069      1.00000
     27     -17.5344      1.00000
     28     -17.4207      1.00000
     29     -17.3697      1.00000
     30     -17.3207      1.00000
     31     -17.1895      1.00000
     32     -17.0848      1.00000
     33     -17.0248      1.00000
     34     -16.8750      1.00000
     35     -15.9473      1.00000
     36     -15.8481      1.00000
     37     -15.7153      1.00000
     38     -14.5612      1.00000
     39     -14.5149      1.00000
     40     -14.4083      1.00000
     41     -14.1487      1.00000
     42     -14.1007      1.00000
     43     -13.9756      1.00000
     44     -13.6620      1.00000
     45     -13.5182      1.00000
     46     -13.3873      1.00000
     47     -13.1757      1.00000
     48     -13.1215      1.00000
     49     -12.9825      1.00000
     50     -12.7137      1.00000
     51     -12.5219      1.00000
     52     -12.5005      1.00000
     53     -12.4019      1.00000
     54     -12.2275      1.00000
     55     -12.0793      1.00000
     56     -11.6892      1.00000
     57     -11.6107      1.00000
     58     -11.4405      1.00000
     59     -11.1485      1.00000
     60     -11.1136      1.00000
     61     -10.9762      1.00000
     62     -10.8503      1.00000
     63     -10.8140      1.00000
     64     -10.7602      1.00000
     65     -10.7197      1.00000
     66     -10.6715      1.00000
     67     -10.5859      1.00000
     68     -10.4521      1.00000
     69     -10.4211      1.00000
     70     -10.3397      1.00000
     71     -10.2103      1.00000
     72     -10.1690      1.00000
     73     -10.0896      1.00000
     74      -9.9671      1.00000
     75      -9.9321      1.00000
     76      -9.8217      1.00000
     77      -9.7528      1.00000
     78      -9.7017      1.00000
     79      -9.6373      1.00000
     80      -9.5995      1.00000
     81      -9.5076      1.00000
     82      -9.4542      1.00000
     83      -9.3933      1.00000
     84      -9.3780      1.00000
     85      -9.3467      1.00000
     86      -9.3305      1.00000
     87      -9.2520      1.00000
     88      -9.1474      1.00000
     89      -8.9068      1.00000
     90      -8.8635      1.00000
     91      -8.8456      1.00000
     92      -8.8119      1.00000
     93      -8.7723      1.00000
     94      -8.7306      1.00000
     95      -8.5877      1.00000
     96      -8.5141      1.00000
     97      -8.4458      1.00000
     98      -8.4247      1.00000
     99      -8.3895      1.00000
    100      -8.3438      1.00000
    101      -8.2455      1.00000
    102      -8.2059      1.00000
    103      -8.0828      1.00000
    104      -7.9774      1.00000
    105      -7.5979      1.00000
    106      -7.5302      1.00000
    107      -7.4824      1.00000
    108      -7.4398      1.00000
    109      -7.4080      1.00000
    110      -7.3264      1.00000
    111      -7.2892      1.00000
    112      -7.2404      1.00000
    113      -7.1346      1.00000
    114      -7.1068      1.00000
    115      -7.0270      1.00000
    116      -7.0080      1.00000
    117      -6.9647      1.00000
    118      -6.8538      1.00000
    119      -6.7495      1.00000
    120      -6.7116      1.00000
    121      -6.6809      1.00000
    122      -6.6374      1.00000
    123      -6.5615      1.00000
    124      -6.4707      1.00000
    125      -6.3686      1.00000
    126      -6.3208      1.00000
    127      -6.2331      1.00000
    128      -6.1932      1.00000
    129      -6.1362      1.00000
    130      -6.0825      1.00000
    131      -6.0625      1.00000
    132      -5.8819      1.00000
    133      -5.8318      1.00000
    134      -5.7891      1.00000
    135      -5.7132      1.00000
    136      -5.6517      1.00000
    137      -5.5870      1.00000
    138      -5.4566      1.00000
    139      -5.3994      1.00000
    140      -5.3307      1.00000
    141      -5.2774      1.00000
    142      -5.2230      1.00000
    143      -4.9849      1.00000
    144      -4.9547      1.00000
    145      -4.9275      1.00000
    146      -4.9056      1.00000
    147      -4.8925      1.00000
    148      -4.8689      1.00000
    149      -4.8129      1.00000
    150      -4.7339      1.00000
    151      -4.6798      1.00000
    152      -4.6014      1.00000
    153      -4.5366      1.00000
    154      -4.4460      1.00000
    155      -3.8382      1.00000
    156      -3.7113      1.00000
    157      -3.5982      1.00000
    158      -3.3962      1.00000
    159      -3.3772      1.00000
    160      -3.2722      1.00000
    161      -3.1574      1.00000
    162      -3.1058      1.00000
    163      -3.0461      1.00000
    164      -3.0224      1.00000
    165      -2.9859      1.00000
    166      -2.9325      1.00000
    167      -2.9064      1.00000
    168      -2.8718      1.00000
    169      -2.7405      0.00000
    170      -2.5165      0.00000
    171      -2.4657      0.00000
    172      -2.4106      0.00000
    173      -2.3998      0.00000
    174      -2.3651      0.00000
    175      -2.2644      0.00000
    176      -1.8186      0.00000
    177      -1.7491      0.00000
    178      -1.5923      0.00000
    179      -1.5819      0.00000
    180      -1.5529      0.00000
    181      -1.5351      0.00000
    182      -1.3055      0.00000
    183      -1.1353      0.00000
    184      -1.1043      0.00000
    185      -1.0939      0.00000
    186      -1.0581      0.00000
    187      -1.0130      0.00000
    188      -0.5762      0.00000
    189      -0.5171      0.00000
    190      -0.4571      0.00000
    191      -0.4363      0.00000
    192      -0.3837      0.00000
    193      -0.2463      0.00000
    194       0.0963      0.00000
    195       0.1707      0.00000
    196       0.3024      0.00000
    197       1.0018      0.00000
    198       1.0484      0.00000
    199       1.1871      0.00000
    200       1.2221      0.00000
    201       1.4377      0.00000
    202       1.5539      0.00000
    203       1.6485      0.00000
    204       1.6637      0.00000
    205       1.7231      0.00000
    206       1.7716      0.00000
    207       1.8067      0.00000
    208       1.9152      0.00000
    209       2.0324      0.00000
    210       2.1213      0.00000
    211       2.2237      0.00000
    212       2.3121      0.00000
    213       2.4121      0.00000
    214       2.4883      0.00000
    215       2.5248      0.00000
    216       2.5933      0.00000
    217       2.6224      0.00000
    218       2.6767      0.00000
    219       2.7282      0.00000
    220       2.8336      0.00000
    221       2.8639      0.00000
    222       2.9622      0.00000
    223       3.1120      0.00000
    224       3.1424      0.00000
    225       3.1924      0.00000
    226       3.2846      0.00000
    227       3.3118      0.00000
    228       3.3591      0.00000
    229       3.4766      0.00000
    230       3.5639      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6588      1.00000
      2     -25.6385      1.00000
      3     -25.5665      1.00000
      4     -25.5415      1.00000
      5     -25.5012      1.00000
      6     -25.3806      1.00000
      7     -23.9654      1.00000
      8     -23.8271      1.00000
      9     -23.8124      1.00000
     10     -23.8052      1.00000
     11     -23.7225      1.00000
     12     -23.5435      1.00000
     13     -23.1914      1.00000
     14     -23.1714      1.00000
     15     -23.1353      1.00000
     16     -23.1280      1.00000
     17     -23.0975      1.00000
     18     -23.0098      1.00000
     19     -21.1994      1.00000
     20     -19.9944      1.00000
     21     -19.9367      1.00000
     22     -19.8065      1.00000
     23     -19.3789      1.00000
     24     -19.3149      1.00000
     25     -19.1749      1.00000
     26     -17.5896      1.00000
     27     -17.5318      1.00000
     28     -17.4198      1.00000
     29     -17.3881      1.00000
     30     -17.3419      1.00000
     31     -17.2102      1.00000
     32     -17.0875      1.00000
     33     -17.0284      1.00000
     34     -16.8780      1.00000
     35     -15.9399      1.00000
     36     -15.8606      1.00000
     37     -15.7245      1.00000
     38     -14.5778      1.00000
     39     -14.5267      1.00000
     40     -14.4162      1.00000
     41     -14.1279      1.00000
     42     -14.0722      1.00000
     43     -13.9392      1.00000
     44     -13.6208      1.00000
     45     -13.5310      1.00000
     46     -13.3662      1.00000
     47     -13.1770      1.00000
     48     -13.1321      1.00000
     49     -12.9880      1.00000
     50     -12.6731      1.00000
     51     -12.6064      1.00000
     52     -12.4615      1.00000
     53     -12.4153      1.00000
     54     -12.3502      1.00000
     55     -12.0567      1.00000
     56     -11.6350      1.00000
     57     -11.4875      1.00000
     58     -11.4467      1.00000
     59     -11.1208      1.00000
     60     -11.0600      1.00000
     61     -10.9471      1.00000
     62     -10.8767      1.00000
     63     -10.8565      1.00000
     64     -10.8060      1.00000
     65     -10.7761      1.00000
     66     -10.6637      1.00000
     67     -10.5642      1.00000
     68     -10.4085      1.00000
     69     -10.3919      1.00000
     70     -10.3053      1.00000
     71     -10.2780      1.00000
     72     -10.2299      1.00000
     73     -10.1451      1.00000
     74      -9.8301      1.00000
     75      -9.8068      1.00000
     76      -9.7802      1.00000
     77      -9.7326      1.00000
     78      -9.6701      1.00000
     79      -9.5308      1.00000
     80      -9.5054      1.00000
     81      -9.4864      1.00000
     82      -9.4688      1.00000
     83      -9.4112      1.00000
     84      -9.3718      1.00000
     85      -9.3491      1.00000
     86      -9.2773      1.00000
     87      -9.2627      1.00000
     88      -9.1257      1.00000
     89      -9.0810      1.00000
     90      -9.0344      1.00000
     91      -8.9914      1.00000
     92      -8.9460      1.00000
     93      -8.9047      1.00000
     94      -8.8540      1.00000
     95      -8.7325      1.00000
     96      -8.5100      1.00000
     97      -8.4917      1.00000
     98      -8.4291      1.00000
     99      -8.3876      1.00000
    100      -8.3254      1.00000
    101      -8.2463      1.00000
    102      -8.2313      1.00000
    103      -8.0903      1.00000
    104      -7.9616      1.00000
    105      -7.5049      1.00000
    106      -7.4957      1.00000
    107      -7.4767      1.00000
    108      -7.4253      1.00000
    109      -7.3898      1.00000
    110      -7.3172      1.00000
    111      -7.2762      1.00000
    112      -7.2281      1.00000
    113      -7.1924      1.00000
    114      -7.1259      1.00000
    115      -7.0228      1.00000
    116      -6.9959      1.00000
    117      -6.9400      1.00000
    118      -6.7563      1.00000
    119      -6.6885      1.00000
    120      -6.6698      1.00000
    121      -6.6192      1.00000
    122      -6.5946      1.00000
    123      -6.5074      1.00000
    124      -6.4774      1.00000
    125      -6.3649      1.00000
    126      -6.2910      1.00000
    127      -6.2620      1.00000
    128      -6.1605      1.00000
    129      -6.1437      1.00000
    130      -6.1055      1.00000
    131      -6.0965      1.00000
    132      -5.9965      1.00000
    133      -5.7706      1.00000
    134      -5.6719      1.00000
    135      -5.6533      1.00000
    136      -5.6380      1.00000
    137      -5.5533      1.00000
    138      -5.4526      1.00000
    139      -5.4088      1.00000
    140      -5.2693      1.00000
    141      -5.2242      1.00000
    142      -5.1651      1.00000
    143      -5.1353      1.00000
    144      -5.0454      1.00000
    145      -4.9658      1.00000
    146      -4.9364      1.00000
    147      -4.8845      1.00000
    148      -4.8758      1.00000
    149      -4.8302      1.00000
    150      -4.7450      1.00000
    151      -4.6705      1.00000
    152      -4.6275      1.00000
    153      -4.5244      1.00000
    154      -4.4220      1.00000
    155      -3.8174      1.00000
    156      -3.7180      1.00000
    157      -3.5807      1.00000
    158      -3.4476      1.00000
    159      -3.4145      1.00000
    160      -3.2662      1.00000
    161      -3.1703      1.00000
    162      -3.1077      1.00000
    163      -3.0395      1.00000
    164      -3.0372      1.00000
    165      -3.0029      1.00000
    166      -2.9510      1.00000
    167      -2.9093      1.00000
    168      -2.8856      1.00000
    169      -2.7346      0.00000
    170      -2.4996      0.00000
    171      -2.4777      0.00000
    172      -2.3990      0.00000
    173      -2.3902      0.00000
    174      -2.3617      0.00000
    175      -2.2736      0.00000
    176      -1.7917      0.00000
    177      -1.7122      0.00000
    178      -1.6289      0.00000
    179      -1.5609      0.00000
    180      -1.5488      0.00000
    181      -1.4951      0.00000
    182      -1.3587      0.00000
    183      -1.2002      0.00000
    184      -1.1915      0.00000
    185      -1.1420      0.00000
    186      -1.1261      0.00000
    187      -1.0331      0.00000
    188      -0.5856      0.00000
    189      -0.5142      0.00000
    190      -0.4328      0.00000
    191      -0.3983      0.00000
    192      -0.3472      0.00000
    193      -0.2213      0.00000
    194       0.1519      0.00000
    195       0.2217      0.00000
    196       0.3552      0.00000
    197       1.0785      0.00000
    198       1.1219      0.00000
    199       1.2640      0.00000
    200       1.5408      0.00000
    201       1.6011      0.00000
    202       1.7208      0.00000
    203       1.7371      0.00000
    204       1.7941      0.00000
    205       1.8516      0.00000
    206       1.9490      0.00000
    207       2.0582      0.00000
    208       2.0774      0.00000
    209       2.1175      0.00000
    210       2.1784      0.00000
    211       2.2327      0.00000
    212       2.2987      0.00000
    213       2.3395      0.00000
    214       2.3543      0.00000
    215       2.3711      0.00000
    216       2.4412      0.00000
    217       2.5434      0.00000
    218       2.7634      0.00000
    219       2.7993      0.00000
    220       2.8401      0.00000
    221       2.8877      0.00000
    222       2.9263      0.00000
    223       2.9530      0.00000
    224       3.0910      0.00000
    225       3.1291      0.00000
    226       3.1606      0.00000
    227       3.2070      0.00000
    228       3.2276      0.00000
    229       3.2907      0.00000
    230       3.3141      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
-10.156  -0.032   0.113   0.103   0.094 -10.445  -0.031   0.109
 -0.032 -10.195   0.024  -0.019   0.224  -0.031 -10.482   0.023
  0.113   0.024 -10.421   0.153   0.093   0.109   0.023 -10.699
  0.103  -0.019   0.153 -10.308   0.286   0.099  -0.019   0.147
  0.094   0.224   0.093   0.286  -9.941   0.091   0.216   0.089
-10.445  -0.031   0.109   0.099   0.091 -10.687  -0.030   0.105
 -0.031 -10.482   0.023  -0.019   0.216  -0.030 -10.722   0.022
  0.109   0.023 -10.699   0.147   0.089   0.105   0.022 -10.931
  0.099  -0.019   0.147 -10.591   0.276   0.096  -0.018   0.141
  0.091   0.216   0.089   0.276 -10.238   0.088   0.209   0.086
  0.013   0.009   0.046  -0.043   0.021   0.013   0.009   0.045
  0.023   0.015   0.084  -0.077   0.038   0.022   0.015   0.081
  0.008  -0.003  -0.001  -0.001  -0.002   0.008  -0.003  -0.001
 -0.001   0.005   0.006   0.009   0.001  -0.001   0.004   0.006
  0.005  -0.001  -0.006  -0.000   0.011   0.004  -0.001  -0.006
  0.007  -0.005  -0.000  -0.002   0.001   0.007  -0.004  -0.000
 -0.002   0.004   0.009   0.009   0.002  -0.002   0.003   0.009
  0.005  -0.002  -0.006  -0.001   0.013   0.004  -0.002  -0.006
 pseudopotential strength for first ion, spin component:           2
 -8.041   0.191   0.034  -0.147  -0.063  -8.419   0.185   0.033
  0.191  -8.172  -0.052  -0.075  -0.085   0.185  -8.545  -0.051
  0.034  -0.052  -8.175  -0.031   0.030   0.033  -0.051  -8.548
 -0.147  -0.075  -0.031  -8.229  -0.035  -0.142  -0.072  -0.030
 -0.063  -0.085   0.030  -0.035  -8.183  -0.061  -0.082   0.029
 -8.419   0.185   0.033  -0.142  -0.061  -8.746   0.179   0.032
  0.185  -8.545  -0.051  -0.072  -0.082   0.179  -8.868  -0.049
  0.033  -0.051  -8.548  -0.030   0.029   0.032  -0.049  -8.870
 -0.142  -0.072  -0.030  -8.600  -0.034  -0.138  -0.070  -0.030
 -0.061  -0.082   0.029  -0.034  -8.556  -0.060  -0.080   0.029
  0.011   0.009   0.002  -0.008   0.003   0.010   0.009   0.001
  0.019   0.016   0.003  -0.013   0.004   0.018   0.016   0.001
  0.020   0.008  -0.008   0.004  -0.017   0.019   0.008  -0.008
  0.004   0.012  -0.007   0.014  -0.002   0.004   0.012  -0.006
  0.010   0.004  -0.008   0.005   0.008   0.009   0.004  -0.008
  0.023   0.011  -0.010   0.005  -0.020   0.022   0.010  -0.010
  0.005   0.014  -0.008   0.016  -0.003   0.005   0.014  -0.008
  0.012   0.005  -0.009   0.006   0.009   0.011   0.005  -0.008
 total augmentation occupancy for first ion, spin component:           1
  6.575   1.535   0.747  -1.463  -0.495  -4.731  -1.721  -0.632   1.675   0.660   0.245   0.012   0.408   0.198   0.117  -0.028
  1.535   5.857   0.162  -0.319  -0.336  -1.721  -3.862  -0.074   0.361   0.730   0.121   0.024   0.322   0.102   0.196  -0.033
  0.747   0.162   6.031  -2.290   0.600  -0.641  -0.066  -4.257   2.443  -0.547  -0.298   0.006  -0.144  -0.371  -0.018   0.015
 -1.463  -0.319  -2.290   8.451  -0.722   1.692   0.356   2.475  -6.455   1.066   0.421  -0.093   0.234   0.076   0.158  -0.021
 -0.495  -0.336   0.600  -0.722   5.075   0.662   0.704  -0.536   1.016  -2.864  -0.248   0.052  -0.260  -0.096  -0.281   0.006
 -4.731  -1.721  -0.641   1.692   0.662   4.342   1.759   0.601  -1.745  -0.712  -0.257   0.021  -0.420  -0.207  -0.119   0.052
 -1.721  -3.862  -0.066   0.356   0.704   1.759   3.392   0.037  -0.360  -0.871  -0.164   0.006  -0.345  -0.121  -0.203   0.044
 -0.632  -0.074  -4.257   2.475  -0.536   0.601   0.037   3.848  -2.520   0.535   0.317  -0.020   0.165   0.406   0.025  -0.023
  1.675   0.361   2.443  -6.455   1.016  -1.745  -0.360  -2.520   5.965  -1.128  -0.387   0.086  -0.230  -0.093  -0.166   0.030
  0.660   0.730  -0.547   1.066  -2.864  -0.712  -0.871   0.535  -1.128   2.362   0.242  -0.049   0.296   0.095   0.271  -0.026
  0.245   0.121  -0.298   0.421  -0.248  -0.257  -0.164   0.317  -0.387   0.242   2.019  -0.384  -0.139  -0.010  -0.064   0.034
  0.012   0.024   0.006  -0.093   0.052   0.021   0.006  -0.020   0.086  -0.049  -0.384   0.092   0.038   0.006   0.011  -0.008
  0.408   0.322  -0.144   0.234  -0.260  -0.420  -0.345   0.165  -0.230   0.296  -0.139   0.038   0.260  -0.022  -0.031  -0.041
  0.198   0.102  -0.371   0.076  -0.096  -0.207  -0.121   0.406  -0.093   0.095  -0.010   0.006  -0.022   0.334  -0.027   0.005
  0.117   0.196  -0.018   0.158  -0.281  -0.119  -0.203   0.025  -0.166   0.271  -0.064   0.011  -0.031  -0.027   0.303   0.006
 -0.028  -0.033   0.015  -0.021   0.006   0.052   0.044  -0.023   0.030  -0.026   0.034  -0.008  -0.041   0.005   0.006   0.008
 -0.021  -0.002   0.033   0.008   0.011   0.030   0.013  -0.048   0.005  -0.011   0.005  -0.001   0.005  -0.052   0.005  -0.001
 -0.025  -0.017  -0.008  -0.014   0.043   0.029   0.027   0.002   0.021  -0.043   0.013  -0.002   0.006   0.005  -0.050  -0.001
 total augmentation occupancy for first ion, spin component:           2
  3.975   1.031   0.451  -1.654  -0.482  -2.316  -0.665  -0.443   1.145   0.255  -0.019   0.058   0.095   0.056  -0.004   0.023
  1.031   3.638  -0.005  -0.426  -1.084  -0.666  -2.110  -0.059   0.300   0.587   0.024   0.049   0.127   0.031   0.071   0.016
  0.451  -0.005   4.512  -1.774   0.014  -0.428  -0.068  -2.630   1.306  -0.071  -0.136  -0.023  -0.056  -0.129  -0.014  -0.008
 -1.654  -0.426  -1.774   5.017  -1.122   1.120   0.298   1.273  -3.210   0.598   0.113  -0.025   0.055   0.041   0.058   0.007
 -0.482  -1.084   0.014  -1.122   2.334   0.252   0.609  -0.080   0.645  -1.303  -0.063  -0.006  -0.100  -0.023  -0.069  -0.019
 -2.316  -0.666  -0.428   1.120   0.252   1.267   0.451   0.359  -0.786  -0.139   0.018  -0.038  -0.053  -0.027   0.005  -0.016
 -0.665  -2.110  -0.068   0.298   0.609   0.451   1.125   0.077  -0.215  -0.337  -0.005  -0.032  -0.071  -0.013  -0.042  -0.011
 -0.443  -0.059  -2.630   1.273  -0.080   0.359   0.077   1.457  -0.926   0.081   0.072   0.019   0.028   0.067   0.011   0.005
  1.145   0.300   1.306  -3.210   0.645  -0.786  -0.215  -0.926   1.976  -0.361  -0.073   0.011  -0.034  -0.029  -0.035  -0.006
  0.255   0.587  -0.071   0.598  -1.303  -0.139  -0.337   0.081  -0.361   0.621   0.034   0.007   0.052   0.015   0.040   0.013
 -0.019   0.024  -0.136   0.113  -0.063   0.018  -0.005   0.072  -0.073   0.034  -0.177   0.079   0.019   0.007   0.008  -0.003
  0.058   0.049  -0.023  -0.025  -0.006  -0.038  -0.032   0.019   0.011   0.007   0.079  -0.018  -0.002   0.001  -0.002   0.002
  0.095   0.127  -0.056   0.055  -0.100  -0.053  -0.071   0.028  -0.034   0.052   0.019  -0.002   0.006   0.007   0.006   0.005
  0.056   0.031  -0.129   0.041  -0.023  -0.027  -0.013   0.067  -0.029   0.015   0.007   0.001   0.007  -0.000   0.003  -0.000
 -0.004   0.071  -0.014   0.058  -0.069   0.005  -0.042   0.011  -0.035   0.040   0.008  -0.002   0.006   0.003  -0.004  -0.000
  0.023   0.016  -0.008   0.007  -0.019  -0.016  -0.011   0.005  -0.006   0.013  -0.003   0.002   0.005  -0.000  -0.000  -0.001
  0.005   0.010  -0.017   0.013  -0.008  -0.004  -0.006   0.013  -0.009   0.005  -0.000   0.000  -0.000   0.006  -0.000   0.000
  0.003   0.005  -0.008   0.005  -0.002  -0.002  -0.004   0.005  -0.004   0.002  -0.001   0.001  -0.001  -0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.326   0.428   7.134   7.888
  2        0.319   0.413   7.127   7.859
  3        0.335   0.440   7.050   7.825
  4        0.308   0.393   7.156   7.856
  5        0.307   0.391   7.157   7.855
  6        0.307   0.392   7.155   7.854
  7        0.642   0.047   0.000   0.689
  8        0.642   0.048   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.048   0.000   0.689
 13        0.647   0.046   0.000   0.693
 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        0.647   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.693
 19        0.641   0.047   0.000   0.687
 20        0.640   0.047   0.000   0.687
 21        0.641   0.047   0.000   0.687
 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        0.623   0.118   0.000   0.742
 26        0.855   1.715   0.000   2.570
 27        0.854   1.713   0.000   2.567
 28        0.855   1.711   0.000   2.566
 29        0.854   1.710   0.000   2.564
 30        0.854   1.710   0.000   2.563
 31        0.853   1.711   0.000   2.564
 32        0.859   1.789   0.000   2.649
 33        0.859   1.786   0.000   2.646
 34        0.859   1.783   0.000   2.642
 35        0.858   1.787   0.000   2.646
 36        0.858   1.788   0.000   2.646
 37        0.858   1.787   0.000   2.646
 38        0.871   1.767   0.000   2.638
 39        0.871   1.765   0.000   2.636
 40        0.871   1.766   0.000   2.637
 41        0.870   1.766   0.000   2.636
 42        0.871   1.766   0.000   2.637
 43        0.871   1.766   0.000   2.637
 44        0.859   1.778   0.000   2.638
 45        0.860   1.774   0.000   2.634
 46        0.860   1.776   0.000   2.636
 47        0.860   1.775   0.000   2.636
 48        0.860   1.777   0.000   2.637
 49        0.859   1.777   0.000   2.636
 50        0.871   1.764   0.000   2.635
 51        0.871   1.765   0.000   2.636
 52        0.871   1.764   0.000   2.635
 53        0.871   1.764   0.000   2.635
 54        0.871   1.764   0.000   2.635
 55        0.871   1.764   0.000   2.635
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.656
 58        0.871   1.783   0.000   2.654
 59        0.871   1.784   0.000   2.655
 60        0.871   1.784   0.000   2.655
 61        0.871   1.785   0.000   2.656
 62        0.864   1.699   0.000   2.562
 63        0.862   1.696   0.000   2.558
 64        0.863   1.693   0.000   2.556
 65        0.862   1.699   0.000   2.561
 66        0.862   1.699   0.000   2.561
 67        0.862   1.699   0.000   2.561
 68        1.551   3.559   0.000   5.109
 69        1.551   3.562   0.000   5.114
 70        1.558   3.536   0.000   5.094
 71        1.550   3.556   0.000   5.106
 72        1.550   3.555   0.000   5.105
 73        1.550   3.556   0.000   5.105
 74        1.562   3.594   0.000   5.156
 75        1.564   3.590   0.000   5.154
 76        1.567   3.585   0.000   5.152
 77        1.562   3.600   0.000   5.162
 78        1.562   3.600   0.000   5.162
 79        1.562   3.600   0.000   5.163
 80        1.574   3.562   0.000   5.135
 81        1.573   3.558   0.000   5.131
 82        1.574   3.559   0.000   5.133
 83        1.571   3.560   0.000   5.131
 84        1.571   3.560   0.000   5.132
 85        1.571   3.560   0.000   5.132
 86        1.570   3.484   0.000   5.054
------------------------------------------------
tot       80.087 144.872  42.778 267.737
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.022   2.562   2.594
  2        0.011   0.023   2.558   2.591
  3        0.015   0.014   2.715   2.745
  4        0.011   0.019   2.500   2.530
  5        0.010   0.019   2.496   2.526
  6        0.010   0.019   2.500   2.530
  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        0.001  -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       -0.001   0.005   0.000   0.004
 26        0.000  -0.000   0.000  -0.000
 27        0.000  -0.001   0.000  -0.001
 28       -0.000  -0.002   0.000  -0.003
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.001   0.000  -0.001
 32        0.003   0.021   0.000   0.024
 33        0.003   0.018   0.000   0.020
 34        0.003   0.021   0.000   0.024
 35        0.003   0.017   0.000   0.020
 36        0.003   0.016   0.000   0.019
 37        0.003   0.016   0.000   0.019
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.002
 40        0.000   0.001   0.000   0.001
 41        0.000   0.002   0.000   0.003
 42        0.000   0.002   0.000   0.002
 43        0.000   0.002   0.000   0.002
 44        0.001   0.012   0.000   0.013
 45        0.001   0.014   0.000   0.014
 46        0.001   0.014   0.000   0.015
 47        0.001   0.010   0.000   0.011
 48        0.001   0.009   0.000   0.010
 49        0.001   0.009   0.000   0.010
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.003   0.000  -0.003
 52        0.000  -0.003   0.000  -0.003
 53        0.000  -0.002   0.000  -0.002
 54        0.000  -0.002   0.000  -0.002
 55        0.000  -0.003   0.000  -0.003
 56        0.002   0.015   0.000   0.017
 57        0.002   0.016   0.000   0.018
 58        0.002   0.015   0.000   0.018
 59        0.002   0.012   0.000   0.014
 60        0.002   0.011   0.000   0.013
 61        0.002   0.013   0.000   0.014
 62        0.000   0.000   0.000   0.001
 63        0.000   0.002   0.000   0.003
 64       -0.000   0.002   0.000   0.001
 65        0.000  -0.002   0.000  -0.002
 66        0.000  -0.003   0.000  -0.002
 67        0.000  -0.003   0.000  -0.002
 68        0.014   0.148   0.000   0.163
 69        0.015   0.151   0.000   0.166
 70        0.012   0.160   0.000   0.172
 71        0.014   0.130   0.000   0.143
 72        0.014   0.127   0.000   0.141
 73        0.014   0.134   0.000   0.148
 74        0.015   0.123   0.000   0.138
 75        0.012   0.083   0.000   0.096
 76        0.014   0.128   0.000   0.142
 77        0.015   0.109   0.000   0.123
 78        0.015   0.108   0.000   0.122
 79        0.015   0.108   0.000   0.122
 80        0.005   0.068   0.000   0.072
 81        0.005   0.073   0.000   0.078
 82        0.007   0.073   0.000   0.080
 83        0.004   0.055   0.000   0.059
 84        0.004   0.055   0.000   0.059
 85        0.004   0.056   0.000   0.061
 86        0.008   0.300   0.000   0.308
------------------------------------------------
tot        0.311   2.558  15.332  18.201
 
    FORLOC:  cpu time    0.0504: real time    0.0504
    FORNL :  cpu time    6.4520: real time    6.4553
    STRESS:  cpu time    8.4622: real time    8.4672
    FORCOR:  cpu time    0.2849: real time    0.2859
    OFIELD:  cpu time    0.0013: real time    0.0030

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

         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)   -5.86374

 E6    (eV) :    -4.0268
 E8    (eV) :    -1.8369
 % E8        : 31.33
    FORVDW:  cpu time    0.4073: real time    0.6047

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   205.52790   205.52790   205.52790
  Ewald   54287.77743 -5578.94993 -4348.53482  -133.66512   173.41414   122.11699
  Hartree 57331.09441  1547.29172  2887.16942   -68.02913   275.45655    99.39032
  E(xc)   -1527.35739 -1539.00305 -1539.37711    -0.39003    -0.52794     0.09960
  Local  ************  -812.91766 -3390.19315   199.25916  -462.10120  -225.22301
  n-local  -711.21590  -687.99501  -685.78005    -2.08545    -1.17585     0.27948
  augment  1059.62681  1067.26643  1062.58016     4.21727     1.28762    -0.20891
  Kinetic  5622.06369  5800.32403  5810.37290     0.48141    14.08108     3.34648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.13395    -3.31890    -3.32850    -0.03071    -0.01259    -0.01617
  -------------------------------------------------------------------------------------
  Total      -1.08716    -1.77445    -1.56324    -0.24261     0.42181    -0.21523
  in kB      -0.61820    -1.00902    -0.88892    -0.13796     0.23986    -0.12239
  external pressure =       -0.84 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
 -----------------------------------------------------------------------------------------------
   -.545E+02 -.540E+03 0.110E+02   0.529E+02 0.539E+03 -.110E+02   0.168E+01 0.115E+01 -.625E-01
   -.360E+02 0.203E+03 0.493E+03   0.350E+02 -.204E+03 -.491E+03   0.100E+01 0.151E+00 -.231E+01
   0.575E+02 0.213E+03 -.353E+03   -.565E+02 -.216E+03 0.356E+03   -.121E+01 0.398E+01 -.307E+01
   0.267E+02 -.517E+03 0.260E+02   -.256E+02 0.515E+03 -.254E+02   -.112E+01 0.169E+01 -.611E+00
   0.275E+02 0.238E+03 -.466E+03   -.264E+02 -.238E+03 0.465E+03   -.114E+01 -.291E+00 0.184E+01
   0.261E+02 0.291E+03 0.430E+03   -.250E+02 -.290E+03 -.429E+03   -.114E+01 -.146E+01 -.102E+01
   -.552E+02 0.297E+02 -.487E+02   0.608E+02 -.316E+02 0.493E+02   -.553E+01 0.184E+01 -.605E+00
   -.555E+02 -.570E+02 -.350E+01   0.611E+02 0.584E+02 0.467E+01   -.559E+01 -.138E+01 -.117E+01
   -.563E+02 0.240E+02 0.534E+02   0.619E+02 -.238E+02 -.552E+02   -.559E+01 -.290E+00 0.175E+01
   0.558E+02 0.293E+02 0.403E+02   -.614E+02 -.309E+02 -.410E+02   0.559E+01 0.163E+01 0.641E+00
   0.558E+02 -.513E+02 0.646E+01   -.614E+02 0.527E+02 -.760E+01   0.558E+01 -.138E+01 0.113E+01
   0.558E+02 0.208E+02 -.475E+02   -.613E+02 -.205E+02 0.493E+02   0.559E+01 -.310E+00 -.175E+01
   0.384E+02 -.108E+02 0.652E+02   -.418E+02 0.139E+02 -.688E+02   0.334E+01 -.308E+01 0.356E+01
   0.384E+02 0.631E+02 -.229E+02   -.417E+02 -.677E+02 0.221E+02   0.331E+01 0.465E+01 0.815E+00
   0.391E+02 -.509E+02 -.446E+02   -.425E+02 0.522E+02 0.491E+02   0.341E+01 -.130E+01 -.445E+01
   -.387E+02 -.772E+01 -.601E+02   0.421E+02 0.108E+02 0.636E+02   -.337E+01 -.313E+01 -.348E+01
   -.387E+02 0.573E+02 0.235E+02   0.420E+02 -.618E+02 -.225E+02   -.338E+01 0.457E+01 -.977E+00
   -.387E+02 -.513E+02 0.356E+02   0.421E+02 0.528E+02 -.401E+02   -.336E+01 -.153E+01 0.445E+01
   0.530E+02 -.676E+01 0.751E+02   -.586E+02 0.514E+01 -.758E+02   0.558E+01 0.161E+01 0.721E+00
   0.536E+02 0.678E+02 -.284E+02   -.592E+02 -.676E+02 0.302E+02   0.556E+01 -.166E+00 -.180E+01
   0.552E+02 -.711E+02 -.430E+02   -.607E+02 0.727E+02 0.420E+02   0.554E+01 -.151E+01 0.105E+01
   -.533E+02 -.334E+01 -.701E+02   0.589E+02 0.175E+01 0.708E+02   -.558E+01 0.158E+01 -.690E+00
   -.533E+02 0.633E+02 0.320E+02   0.588E+02 -.631E+02 -.338E+02   -.557E+01 -.187E+00 0.172E+01
   -.533E+02 -.592E+02 0.368E+02   0.589E+02 0.605E+02 -.358E+02   -.558E+01 -.136E+01 -.101E+01
   0.386E+02 0.158E+03 -.101E+03   -.431E+02 -.164E+03 0.104E+03   0.441E+01 0.606E+01 -.320E+01
   0.294E+01 -.187E+03 0.208E+03   -.949E+00 0.192E+03 -.211E+03   -.199E+01 -.519E+01 0.261E+01
   0.126E+02 0.267E+03 0.953E+02   -.106E+02 -.272E+03 -.984E+02   -.201E+01 0.480E+01 0.310E+01
   -.655E+01 -.150E+03 -.265E+03   0.830E+01 0.149E+03 0.271E+03   -.174E+01 0.958E+00 -.544E+01
   -.306E+01 -.170E+03 -.195E+03   0.117E+01 0.175E+03 0.197E+03   0.189E+01 -.497E+01 -.253E+01
   -.304E+01 0.256E+03 -.503E+02   0.116E+01 -.261E+03 0.533E+02   0.188E+01 0.462E+01 -.304E+01
   -.352E+01 -.835E+02 0.240E+03   0.161E+01 0.833E+02 -.246E+03   0.191E+01 0.206E+00 0.564E+01
   -.376E+02 -.564E+02 -.222E+03   0.371E+02 0.566E+02 0.223E+03   0.532E+00 -.177E+00 -.990E+00
   -.232E+02 -.185E+03 0.122E+03   0.230E+02 0.186E+03 -.123E+03   0.177E+00 -.681E+00 0.532E+00
   -.248E+02 0.193E+03 0.133E+03   0.244E+02 -.194E+03 -.133E+03   0.377E+00 0.935E+00 0.150E+00
   0.240E+02 -.137E+02 0.197E+03   -.235E+02 0.138E+02 -.198E+03   -.475E+00 -.137E+00 0.113E+01
   0.241E+02 -.166E+03 -.112E+03   -.236E+02 0.167E+03 0.112E+03   -.477E+00 -.846E+00 -.625E+00
   0.240E+02 0.182E+03 -.886E+02   -.235E+02 -.183E+03 0.890E+02   -.478E+00 0.944E+00 -.396E+00
   -.104E+03 0.855E+01 -.170E+03   0.105E+03 -.892E+01 0.170E+03   -.147E+01 0.366E+00 -.750E+00
   -.994E+02 -.155E+03 0.594E+02   0.101E+03 0.156E+03 -.594E+02   -.157E+01 -.865E+00 0.593E-01
   -.103E+03 0.126E+03 0.119E+03   0.104E+03 -.127E+03 -.120E+03   -.147E+01 0.514E+00 0.610E+00
   0.101E+03 0.224E+02 0.136E+03   -.103E+03 -.228E+02 -.137E+03   0.145E+01 0.382E+00 0.899E+00
   0.101E+03 -.135E+03 -.463E+02   -.102E+03 0.136E+03 0.464E+02   0.145E+01 -.922E+00 -.810E-01
   0.100E+03 0.111E+03 -.937E+02   -.102E+03 -.111E+03 0.944E+02   0.145E+01 0.505E+00 -.728E+00
   -.416E+01 -.502E+02 -.976E+02   0.417E+01 0.501E+02 0.978E+02   -.769E-02 0.548E-01 -.165E+00
   -.420E+01 -.566E+02 0.776E+02   0.433E+01 0.570E+02 -.777E+02   -.126E+00 -.325E+00 0.120E+00
   -.483E+01 0.964E+02 0.183E+02   0.493E+01 -.966E+02 -.185E+02   -.971E-01 0.234E+00 0.169E+00
   0.425E+01 -.430E+02 0.611E+02   -.441E+01 0.429E+02 -.616E+02   0.166E+00 0.577E-01 0.488E+00
   0.287E+01 -.399E+02 -.629E+02   -.296E+01 0.403E+02 0.630E+02   0.807E-01 -.321E+00 -.143E+00
   0.337E+01 0.793E+02 -.256E+01   -.344E+01 -.795E+02 0.276E+01   0.691E-01 0.222E+00 -.186E+00
   0.946E+02 -.698E+02 0.182E+03   -.949E+02 0.704E+02 -.182E+03   0.374E+00 -.579E+00 0.610E+00
   0.956E+02 0.195E+03 -.227E+02   -.960E+02 -.195E+03 0.225E+02   0.376E+00 0.779E+00 0.152E+00
   0.954E+02 -.136E+03 -.162E+03   -.958E+02 0.136E+03 0.163E+03   0.412E+00 -.941E-01 -.639E+00
   -.958E+02 -.557E+02 -.165E+03   0.962E+02 0.562E+02 0.165E+03   -.393E+00 -.562E+00 -.574E+00
   -.953E+02 0.175E+03 0.341E+02   0.957E+02 -.175E+03 -.339E+02   -.388E+00 0.730E+00 -.198E+00
   -.955E+02 -.122E+03 0.126E+03   0.959E+02 0.123E+03 -.127E+03   -.359E+00 -.255E+00 0.855E+00
   0.118E+03 -.860E+02 0.220E+03   -.120E+03 0.857E+02 -.220E+03   0.180E+01 0.209E+00 0.460E+00
   0.123E+03 0.232E+03 -.183E+02   -.125E+03 -.232E+03 0.188E+02   0.176E+01 0.240E+00 -.483E+00
   0.120E+03 -.186E+03 -.191E+03   -.121E+03 0.187E+03 0.191E+03   0.173E+01 -.449E+00 0.123E+00
   -.119E+03 -.715E+02 -.202E+03   0.121E+03 0.712E+02 0.202E+03   -.171E+01 0.241E+00 -.396E+00
   -.119E+03 0.214E+03 0.385E+02   0.121E+03 -.214E+03 -.389E+02   -.171E+01 0.197E+00 0.421E+00
   -.120E+03 -.141E+03 0.159E+03   0.121E+03 0.142E+03 -.159E+03   -.170E+01 -.451E+00 0.473E-01
   0.243E+02 -.893E+01 -.292E+03   -.272E+02 0.110E+02 0.298E+03   0.289E+01 -.209E+01 -.532E+01
   0.444E+02 -.281E+03 0.133E+03   -.474E+02 0.284E+03 -.137E+03   0.303E+01 -.340E+01 0.381E+01
   0.248E+02 0.238E+03 0.216E+03   -.278E+02 -.243E+03 -.217E+03   0.301E+01 0.543E+01 0.644E+00
   -.330E+02 0.202E+02 0.287E+03   0.360E+02 -.187E+02 -.293E+03   -.302E+01 -.146E+01 0.553E+01
   -.334E+02 -.260E+03 -.129E+03   0.364E+02 0.264E+03 0.133E+03   -.301E+01 -.408E+01 -.392E+01
   -.332E+02 0.243E+03 -.162E+03   0.362E+02 -.249E+03 0.164E+03   -.299E+01 0.542E+01 -.154E+01
   0.506E+02 -.180E+03 0.397E+03   -.669E+02 0.155E+03 -.392E+03   0.163E+02 0.244E+02 -.524E+01
   0.854E+02 0.391E+03 0.174E+02   -.100E+03 -.373E+03 0.210E+01   0.147E+02 -.178E+02 -.195E+02
   0.819E+02 -.423E+03 -.305E+03   -.103E+03 0.435E+03 0.281E+03   0.214E+02 -.126E+02 0.234E+02
   -.624E+02 -.148E+03 -.381E+03   0.786E+02 0.122E+03 0.376E+03   -.162E+02 0.254E+02 0.502E+01
   -.630E+02 0.407E+03 0.616E+02   0.794E+02 -.390E+03 -.812E+02   -.164E+02 -.172E+02 0.196E+02
   -.628E+02 -.248E+03 0.316E+03   0.790E+02 0.256E+03 -.292E+03   -.163E+02 -.773E+01 -.241E+02
   0.243E+02 0.103E+03 -.201E+03   -.421E+02 -.111E+03 0.174E+03   0.178E+02 0.826E+01 0.262E+02
   0.536E+02 -.244E+03 0.175E+02   -.680E+02 0.219E+03 0.272E+01   0.143E+02 0.241E+02 -.202E+02
   0.573E+02 0.701E+02 0.332E+03   -.777E+02 -.419E+02 -.326E+03   0.204E+02 -.282E+02 -.559E+01
   -.300E+02 0.327E+02 0.204E+03   0.446E+02 -.326E+02 -.175E+03   -.146E+02 -.670E-01 -.289E+02
   -.290E+02 -.188E+03 -.842E+02   0.434E+02 0.163E+03 0.702E+02   -.143E+02 0.255E+02 0.140E+02
   -.300E+02 0.168E+03 -.129E+03   0.446E+02 -.143E+03 0.114E+03   -.146E+02 -.250E+02 0.149E+02
   -.125E+03 -.555E+03 0.106E+03   0.164E+03 0.576E+03 -.107E+03   -.395E+02 -.212E+02 0.110E+01
   -.140E+03 0.335E+03 0.444E+03   0.181E+03 -.347E+03 -.459E+03   -.402E+02 0.113E+02 0.151E+02
   -.103E+03 0.119E+03 -.495E+03   0.143E+03 -.127E+03 0.512E+03   -.410E+02 0.820E+01 -.174E+02
   0.123E+03 -.530E+03 -.570E+02   -.162E+03 0.553E+03 0.550E+02   0.384E+02 -.222E+02 0.201E+01
   0.124E+03 0.317E+03 -.431E+03   -.162E+03 -.327E+03 0.451E+03   0.384E+02 0.947E+01 -.201E+02
   0.123E+03 0.218E+03 0.484E+03   -.161E+03 -.231E+03 -.503E+03   0.383E+02 0.127E+02 0.183E+02
   -.120E+03 0.583E+03 -.447E+03   0.151E+03 -.566E+03 0.442E+03   -.312E+02 -.169E+02 0.528E+01
 -----------------------------------------------------------------------------------------------
   0.222E+02 0.789E+01 0.468E+01   -.341E-12 -.227E-12 -.682E-12   -.222E+02 -.789E+01 -.468E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.72250      0.93062     12.67019         0.000780     -0.003249      0.000148
      1.23861     -0.49600     11.88228         0.004547      0.002038      0.000978
      3.61211     -0.58997     13.58718        -0.004587     -0.000794     -0.007318
      1.02677     11.90729      6.36462        -0.002099     -0.000875      0.000606
      5.53788     10.43057      7.16904        -0.004730     -0.000836      0.000970
      3.27827     10.47498      5.48600        -0.001476     -0.001678      0.002354
      1.52972     -0.02066     17.32579        -0.003820     -0.003896     -0.000167
      3.80139      4.05394     10.44653        -0.002203     -0.001204      0.000259
      6.06069     -3.99963     10.24512         0.000300      0.001045     -0.001340
      5.19259     10.91896      1.66369         0.004333      0.003040      0.000606
      2.95885     15.02644      8.61406         0.005660     -0.000915      0.000273
      0.69923      6.92622      8.74881        -0.001545     -0.000760      0.000017
      6.75904      4.79953      8.57476        -0.001638     -0.003978      0.001722
      2.25998     -6.00478     10.55227         0.004076      0.001127     -0.000929
      4.47964      1.20382     18.90806         0.006838      0.015529     -0.001155
      0.01824     15.79783     10.43728         0.004092      0.000191     -0.003204
      4.52491      4.96102      8.50988        -0.002531      0.001559      0.002068
      2.24897     12.13028      0.09318         0.003065     -0.000751      0.003639
      5.82445      2.80580      9.72232        -0.001802     -0.005863     -0.000040
      1.31523     -4.00493     11.68296         0.004337      0.000782     -0.001575
      3.58853      1.34546     16.59615         0.005348      0.016255      0.000666
      0.94325     13.79350      9.30544         0.001867     -0.004943      0.001389
      5.44875      6.93873      7.33408        -0.003771     -0.001193      0.000564
      3.18547     12.10515      2.38909         0.001337      0.002216      0.004232
      4.02137     -2.57747     14.87981        -0.024712     -0.004824     -0.015462
      0.89550      2.28350     10.69880         0.008490     -0.000919     -0.003443
      3.13896     -2.88186     11.62120         0.003407      0.006786     -0.003755
      5.43016      0.79021     15.65081         0.003914      0.002289      0.003333
      5.86702     13.24739      8.35456        -0.003650     -0.008225     -0.003451
      3.60755      8.03673      7.33418         0.003058      0.006402     -0.008366
      1.34534     11.54420      3.33489        -0.002424      0.000874      0.011042
      0.01064      0.37890     15.88434         0.001821     -0.002571      0.002137
      2.25918      2.64762     10.88985         0.010554      0.003667      0.002471
      4.51047     -2.90078     11.21634         0.003443      0.003892     -0.000835
      6.73930     11.21293      3.10629         0.000717      0.002667     -0.004378
      4.49658     13.61334      8.17584        -0.001271      0.001837      0.005060
      2.23732      8.00827      7.74195        -0.006586      0.001487     -0.000818
      0.49977      0.31355     17.19815         0.006966     -0.000734      0.009721
      2.76293      3.79055     10.24576        -0.004835     -0.001755      0.002354
      5.02025     -4.03784     10.56856         0.009501      0.003547     -0.007180
      6.23495     11.21107      1.79362        -0.009439      0.000217      0.002851
      3.99948     14.76560      8.80850        -0.003025      0.004258     -0.004126
      1.73974      6.88588      8.42608        -0.008658      0.000425     -0.000329
      6.47225      0.60699     18.30935         0.003910      0.000200      0.002155
      1.97689      4.59261      9.41336        -0.001193     -0.002399      0.000267
      4.23749     -5.16386     10.29878        -0.003250     -0.003392      0.001321
      0.25714     11.53252      0.68635         0.004529      0.003089      0.001308
      4.79225     15.57781      9.62247        -0.004112     -0.004674      0.000688
      2.53111      5.77465      8.72471         0.001135     -0.004760      0.002304
      0.62672      4.21442      9.24279        -0.001274      0.002473     -0.003225
      2.88765     -5.12693     10.71161        -0.003330      0.000449     -0.002748
      5.12766      0.96249     18.06419        -0.001853      0.014762     -0.001768
      6.14427     15.20377      9.78325         0.006841     -0.000713     -0.003922
      3.88386      5.82318      8.32061         0.005247     -0.008734      0.003941
      1.61217     11.84680      0.93213         0.006045      0.004215     -0.000276
      0.09808      3.09766      9.86805         0.000737     -0.003140      0.001848
      2.35269     -4.02173     11.35015        -0.002953     -0.000805      0.001242
      4.62302      1.05603     16.77865        -0.001615      0.010888      0.005572
      6.66732     14.08024      9.16584         0.001514     -0.002674      0.002231
      4.40720      6.91752      7.65326         0.002999      0.002551     -0.006956
      2.14219     11.84685      2.21119         0.001976      0.001601      0.002703
      0.91233     -0.04145     14.79916         0.004189      0.001796      0.001363
      3.17558      1.87862     11.75796         0.002921      0.004618     -0.000099
      5.41722     -1.75763     11.43382         0.006421     -0.001018     -0.003839
      5.82262     10.85869      4.20020        -0.004668     -0.000232     -0.000649
      3.57402     12.83446      7.33468        -0.008367     -0.006739     -0.002223
      1.31555      9.12704      7.48796        -0.002938     -0.002588      0.003274
      0.33620      1.18957     11.24640         0.006029     -0.003656      0.005751
      2.56860     -1.86492     12.28085         0.007525      0.005871     -0.007169
      4.87767      0.97498     14.44219         0.002430     -0.001855     -0.006106
      6.43214     12.15166      7.81998        -0.003611     -0.008330      0.004695
      4.17269      9.04524      6.65035        -0.006801     -0.001248     -0.004056
      1.91506     11.61027      4.55206        -0.003971      0.002885      0.005708
      0.38361     -0.16480     13.61783        -0.002166     -0.015633      0.000234
      2.70566      0.85441     12.39746         0.007537      0.000490      0.007108
      4.88879     -0.66896     11.90299         0.001480      0.005180     -0.002681
      6.28741     10.91569      5.40670        -0.001656     -0.004038      0.003790
      4.03301     11.75251      6.79384        -0.000582     -0.002922     -0.000168
      1.77758     10.13816      6.82693        -0.002743     -0.000210      0.003546
      4.39133      2.22911     11.86508         0.002740      0.000504     -0.003715
      6.65206     -1.82087     11.14083         0.004797      0.001177     -0.001354
      2.13182     -0.30193     15.01322         0.006316      0.001834      0.001928
      2.36992     13.20079      7.13917        -0.003020     -0.000586      0.004819
      0.11055      9.11141      7.90039        -0.003677     -0.001667     -0.002694
      4.61756     10.50806      3.98211        -0.004459     -0.000450      0.000366
      4.56269     -1.85761     14.50666        -0.022728     -0.014288     -0.006105
 -----------------------------------------------------------------------------------
    total drift:                                0.001629      0.001175      0.001298


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -622.11906984 eV

  energy  without entropy=     -622.11906984  energy(sigma->0) =     -622.11906984
 


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


    POTLOK:  cpu time    0.3294: real time    0.3306


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


 stress matrix after NEB project (eV)
     -1.08716     -0.24261     -0.21523
     -0.24261     -1.77445      0.42181
     -0.21523      0.42181     -1.56324
  FORCES: max atom, RMS     0.029547    0.008611
  FORCE total and by dimension    0.079853    0.024712
  Stress total and by dimension    2.709344    1.774455
 writing wavefunctions
     LOOP+:  cpu time   61.6367: real time   62.0828
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.326   0.428   7.134   7.888
  2        0.319   0.413   7.127   7.859
  3        0.335   0.440   7.050   7.825
  4        0.308   0.393   7.156   7.856
  5        0.307   0.391   7.157   7.855
  6        0.307   0.392   7.155   7.854
  7        0.642   0.047   0.000   0.689
  8        0.642   0.048   0.000   0.689
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.048   0.000   0.689
 13        0.647   0.046   0.000   0.693
 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        0.647   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.693
 19        0.641   0.047   0.000   0.687
 20        0.640   0.047   0.000   0.687
 21        0.641   0.047   0.000   0.687
 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        0.623   0.118   0.000   0.742
 26        0.855   1.715   0.000   2.570
 27        0.854   1.713   0.000   2.567
 28        0.855   1.711   0.000   2.566
 29        0.854   1.710   0.000   2.564
 30        0.854   1.710   0.000   2.563
 31        0.853   1.711   0.000   2.564
 32        0.859   1.789   0.000   2.649
 33        0.859   1.786   0.000   2.646
 34        0.859   1.783   0.000   2.642
 35        0.858   1.787   0.000   2.646
 36        0.858   1.788   0.000   2.646
 37        0.858   1.787   0.000   2.646
 38        0.871   1.767   0.000   2.638
 39        0.871   1.765   0.000   2.636
 40        0.871   1.766   0.000   2.637
 41        0.870   1.766   0.000   2.636
 42        0.871   1.766   0.000   2.637
 43        0.871   1.766   0.000   2.637
 44        0.859   1.778   0.000   2.638
 45        0.860   1.774   0.000   2.634
 46        0.860   1.776   0.000   2.636
 47        0.860   1.775   0.000   2.636
 48        0.860   1.777   0.000   2.637
 49        0.859   1.777   0.000   2.636
 50        0.871   1.764   0.000   2.635
 51        0.871   1.765   0.000   2.636
 52        0.871   1.764   0.000   2.635
 53        0.871   1.764   0.000   2.635
 54        0.871   1.764   0.000   2.635
 55        0.871   1.764   0.000   2.635
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.656
 58        0.871   1.783   0.000   2.654
 59        0.871   1.784   0.000   2.655
 60        0.871   1.784   0.000   2.655
 61        0.871   1.785   0.000   2.656
 62        0.864   1.699   0.000   2.562
 63        0.862   1.696   0.000   2.558
 64        0.863   1.693   0.000   2.556
 65        0.862   1.699   0.000   2.561
 66        0.862   1.699   0.000   2.561
 67        0.862   1.699   0.000   2.561
 68        1.551   3.559   0.000   5.109
 69        1.551   3.562   0.000   5.114
 70        1.558   3.536   0.000   5.094
 71        1.550   3.556   0.000   5.106
 72        1.550   3.555   0.000   5.105
 73        1.550   3.556   0.000   5.105
 74        1.562   3.594   0.000   5.156
 75        1.564   3.590   0.000   5.154
 76        1.567   3.585   0.000   5.152
 77        1.562   3.600   0.000   5.162
 78        1.562   3.600   0.000   5.162
 79        1.562   3.600   0.000   5.163
 80        1.574   3.562   0.000   5.135
 81        1.573   3.558   0.000   5.131
 82        1.574   3.559   0.000   5.133
 83        1.571   3.560   0.000   5.131
 84        1.571   3.560   0.000   5.132
 85        1.571   3.560   0.000   5.132
 86        1.570   3.484   0.000   5.054
------------------------------------------------
tot       80.087 144.872  42.778 267.737
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.010   0.022   2.562   2.594
  2        0.011   0.023   2.558   2.591
  3        0.015   0.014   2.715   2.745
  4        0.011   0.019   2.500   2.530
  5        0.010   0.019   2.496   2.526
  6        0.010   0.019   2.500   2.530
  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        0.001  -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       -0.001   0.005   0.000   0.004
 26        0.000  -0.000   0.000  -0.000
 27        0.000  -0.001   0.000  -0.001
 28       -0.000  -0.002   0.000  -0.003
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000  -0.001   0.000  -0.001
 32        0.003   0.021   0.000   0.024
 33        0.003   0.018   0.000   0.020
 34        0.003   0.021   0.000   0.024
 35        0.003   0.017   0.000   0.020
 36        0.003   0.016   0.000   0.019
 37        0.003   0.016   0.000   0.019
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.002
 40        0.000   0.001   0.000   0.001
 41        0.000   0.002   0.000   0.003
 42        0.000   0.002   0.000   0.002
 43        0.000   0.002   0.000   0.002
 44        0.001   0.012   0.000   0.013
 45        0.001   0.014   0.000   0.014
 46        0.001   0.014   0.000   0.015
 47        0.001   0.010   0.000   0.011
 48        0.001   0.009   0.000   0.010
 49        0.001   0.009   0.000   0.010
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.003   0.000  -0.003
 52        0.000  -0.003   0.000  -0.003
 53        0.000  -0.002   0.000  -0.002
 54        0.000  -0.002   0.000  -0.002
 55        0.000  -0.003   0.000  -0.003
 56        0.002   0.015   0.000   0.017
 57        0.002   0.016   0.000   0.018
 58        0.002   0.015   0.000   0.018
 59        0.002   0.012   0.000   0.014
 60        0.002   0.011   0.000   0.013
 61        0.002   0.013   0.000   0.014
 62        0.000   0.000   0.000   0.001
 63        0.000   0.002   0.000   0.003
 64       -0.000   0.002   0.000   0.001
 65        0.000  -0.002   0.000  -0.002
 66        0.000  -0.003   0.000  -0.002
 67        0.000  -0.003   0.000  -0.002
 68        0.014   0.148   0.000   0.163
 69        0.015   0.151   0.000   0.166
 70        0.012   0.160   0.000   0.172
 71        0.014   0.130   0.000   0.143
 72        0.014   0.127   0.000   0.141
 73        0.014   0.134   0.000   0.148
 74        0.015   0.123   0.000   0.138
 75        0.012   0.083   0.000   0.096
 76        0.014   0.128   0.000   0.142
 77        0.015   0.109   0.000   0.123
 78        0.015   0.108   0.000   0.122
 79        0.015   0.108   0.000   0.122
 80        0.005   0.068   0.000   0.072
 81        0.005   0.073   0.000   0.078
 82        0.007   0.073   0.000   0.080
 83        0.004   0.055   0.000   0.059
 84        0.004   0.055   0.000   0.059
 85        0.004   0.056   0.000   0.061
 86        0.008   0.300   0.000   0.308
------------------------------------------------
tot        0.311   2.558  15.332  18.201
 

 total amount of memory used by VASP on root node   135030. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23590. kBytes
   fftplans  :       8080. kBytes
   grid      :      22210. kBytes
   one-center:        279. kBytes
   wavefun   :      50871. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      127.408
                            User time (sec):      124.889
                          System time (sec):        2.518
                         Elapsed time (sec):      129.810
  
                   Maximum memory used (kb):      287908.
                   Average memory used (kb):           0.
  
                          Minor page faults:        72571
                          Major page faults:            6
                 Voluntary context switches:        29189
