 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.30  21:06:06
 running on   56 total cores
 distrk:  each k-point on   56 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  14 cores,    4 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  0.845  0.379  0.666-  67 1.98  79 1.99  75 1.99  69 2.01  73 2.04   2 2.83   3 2.87
   2  0.173  0.287  0.622-  68 1.96  80 1.99  73 1.99  67 2.01  74 2.11   1 2.83   3 2.99
   3  0.527  0.329  0.716-  85 1.63  68 2.04  74 2.07  75 2.07  81 2.08  69 2.11   1 2.87   2 2.99

   4  0.156  0.711  0.334-  78 1.98  82 2.02  70 2.02  76 2.04  72 2.05   6 2.81   5 2.81
   5  0.823  0.665  0.377-  76 1.98  71 2.02  83 2.02  77 2.04  70 2.05   4 2.81   6 2.82
   6  0.488  0.622  0.289-  77 1.98  72 2.01  84 2.01  78 2.04  71 2.05   4 2.81   5 2.82
   7  0.223  0.456  0.910-  37 1.09
   8  0.563  0.458  0.549-  38 1.09
   9  0.893  0.089  0.542-  39 1.09
  10  0.768  0.542  0.088-  40 1.09
  11  0.437  0.912  0.454-  41 1.09
  12  0.106  0.546  0.460-  42 1.09
  13  0.001  0.445  0.451-  49 1.09
  14  0.329  0.005  0.556-  50 1.09
  15  0.657  0.550  0.996-  51 1.09
  16  0.000  0.997  0.551-  52 1.09
  17  0.671  0.450  0.447-  53 1.09
  18  0.331  0.554  0.003-  54 1.09
  19  0.861  0.385  0.512-  55 1.09
  20  0.191  0.126  0.617-  56 1.09
  21  0.519  0.493  0.875-  57 1.09
  22  0.140  0.876  0.490-  58 1.09
  23  0.808  0.509  0.386-  59 1.09
  24  0.473  0.613  0.123-  60 1.09
  25  0.131  0.386  0.563-  67 1.34  55 1.41  32 1.42
  26  0.461  0.176  0.614-  68 1.35  56 1.41  33 1.43
  27  0.792  0.444  0.824-  69 1.34  57 1.41  31 1.43
  28  0.869  0.825  0.440-  70 1.34  58 1.41  35 1.43
  29  0.537  0.560  0.386-  71 1.34  59 1.41  36 1.43
  30  0.202  0.614  0.175-  72 1.34  60 1.41  34 1.43
  31  0.994  0.434  0.835-  37 1.40  27 1.43  61 1.48
  32  0.333  0.407  0.573-  38 1.41  25 1.42  62 1.48
  33  0.663  0.164  0.593-  39 1.40  26 1.43  63 1.47
  34  0.999  0.593  0.163-  40 1.41  30 1.43  64 1.47
  35  0.666  0.837  0.430-  41 1.41  28 1.43  65 1.47
  36  0.334  0.569  0.408-  42 1.41  29 1.43  66 1.47
  37  0.069  0.467  0.904-   7 1.09  43 1.40  31 1.40
  38  0.409  0.442  0.539-   8 1.09  44 1.40  32 1.41
  39  0.738  0.095  0.559-   9 1.09  45 1.40  33 1.40
  40  0.922  0.558  0.094-  10 1.09  46 1.40  34 1.41
  41  0.591  0.906  0.464-  11 1.09  47 1.40  35 1.41
  42  0.260  0.536  0.443-  12 1.09  48 1.40  36 1.41
  43  0.953  0.509  0.964-  37 1.40  51 1.41  46 1.48
  44  0.294  0.457  0.495-  38 1.40  49 1.41  48 1.48
  45  0.623  0.037  0.544-  39 1.40  50 1.41  47 1.48
  46  0.037  0.543  0.035-  40 1.40  54 1.41  43 1.48
  47  0.706  0.965  0.508-  41 1.40  52 1.41  45 1.48
  48  0.377  0.493  0.459-  42 1.40  53 1.41  44 1.48
  49  0.094  0.436  0.486-  13 1.09  55 1.38  44 1.41
  50  0.423  0.049  0.565-  14 1.09  56 1.39  45 1.41
  51  0.752  0.517  0.951-  15 1.09  57 1.39  43 1.41
  52  0.907  0.952  0.516-  16 1.09  58 1.39  47 1.41
  53  0.577  0.484  0.437-  17 1.09  59 1.39  48 1.41
  54  0.238  0.564  0.048-  18 1.09  60 1.39  46 1.41
  55  0.015  0.402  0.519-  19 1.09  49 1.38  25 1.41
  56  0.344  0.117  0.600-  20 1.09  50 1.39  26 1.41
  57  0.674  0.486  0.884-  21 1.09  51 1.39  27 1.41
  58  0.986  0.885  0.483-  22 1.09  52 1.39  28 1.41
  59  0.654  0.517  0.403-  23 1.09  53 1.39  29 1.41
  60  0.318  0.597  0.115-  24 1.09  54 1.39  30 1.41
  61  0.131  0.389  0.778-  81 1.26  73 1.30  31 1.48
  62  0.467  0.394  0.619-  79 1.27  74 1.30  32 1.48
  63  0.798  0.221  0.604-  80 1.27  75 1.30  33 1.47
  64  0.864  0.606  0.221-  84 1.27  76 1.29  34 1.47
  65  0.531  0.779  0.386-  82 1.27  77 1.29  35 1.47
  66  0.198  0.614  0.394-  83 1.27  78 1.29  36 1.47
  67  0.048  0.351  0.592-  25 1.34   1 1.98   2 2.01
  68  0.376  0.240  0.648-  26 1.35   2 1.96   3 2.04
  69  0.709  0.419  0.760-  27 1.34   1 2.01   3 2.11
  70  0.954  0.761  0.411-  28 1.34   4 2.02   5 2.05
  71  0.621  0.589  0.351-  29 1.34   5 2.02   6 2.05
  72  0.287  0.649  0.238-  30 1.34   6 2.01   4 2.05
  73  0.056  0.352  0.715-  61 1.30   2 1.99   1 2.04
  74  0.402  0.361  0.651-  62 1.30   3 2.07   2 2.11
  75  0.728  0.285  0.633-  63 1.30   1 1.99   3 2.07
  76  0.934  0.640  0.284-  64 1.29   5 1.98   4 2.04
  77  0.600  0.715  0.357-  65 1.29   6 1.98   5 2.04
  78  0.267  0.643  0.360-  66 1.29   4 1.98   6 2.04
  79  0.645  0.416  0.626-  62 1.27   1 1.99
  80  0.978  0.209  0.585-  63 1.27   2 1.99
  81  0.311  0.385  0.790-  61 1.26   3 2.08
  82  0.353  0.790  0.375-  65 1.27   4 2.02
  83  0.020  0.624  0.416-  66 1.27   5 2.02
  84  0.686  0.584  0.210-  64 1.27   6 2.01
  85  0.627  0.298  0.763-   3 1.63
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000 -0.000000      2.000000
  0.500000  0.000000 -0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036951 -0.000000 -0.000000      2.000000
  0.073902 -0.000001 -0.000001      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    232
   number of dos      NEDOS =    301   number of ions     NIONS =     85
   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  18  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 =     354.0000    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.               =      33.15       223.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.819945  1.549471  9.147324  0.672309
  Thomas-Fermi vector in A             =   1.930840
 
 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           55
 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) 
   0.84534711  0.37906533  0.66619258
   0.17339145  0.28659469  0.62161425
   0.52734936  0.32890437  0.71580918
   0.15573111  0.71072672  0.33439351
   0.82252865  0.66535152  0.37743792
   0.48830110  0.62249680  0.28894107
   0.22298106  0.45608903  0.91028887
   0.56346975  0.45840104  0.54936279
   0.89254272  0.08870029  0.54242674
   0.76818114  0.54182133  0.08805347
   0.43675345  0.91213050  0.45380088
   0.10632054  0.54597510  0.46005870
   0.00136069  0.44508664  0.45109691
   0.32863537  0.00504479  0.55589286
   0.65699867  0.54986248  0.99605121
   0.00037511  0.99665461  0.55070714
   0.67130706  0.44953687  0.44701016
   0.33146692  0.55392399  0.00318842
   0.86053054  0.38495857  0.51165312
   0.19050536  0.12600399  0.61688402
   0.51939808  0.49273135  0.87505727
   0.14039108  0.87611493  0.49033523
   0.80838743  0.50935053  0.38581784
   0.47266649  0.61333597  0.12348623
   0.13135935  0.38615370  0.56311274
   0.46066684  0.17594773  0.61437015
   0.79206014  0.44433839  0.82389675
   0.86937622  0.82521597  0.43968865
   0.53688198  0.55998984  0.38625648
   0.20189796  0.61365222  0.17456250
   0.99420966  0.43427713  0.83546614
   0.33321076  0.40695666  0.57329198
   0.66303721  0.16407563  0.59312598
   0.99873703  0.59286476  0.16301522
   0.66639152  0.83688080  0.43029032
   0.33415549  0.56927851  0.40756700
   0.06903789  0.46678045  0.90433014
   0.40947881  0.44173153  0.53904612
   0.73839534  0.09518659  0.55893331
   0.92239239  0.55825591  0.09416649
   0.59082351  0.90585736  0.46415915
   0.26031433  0.53572184  0.44325515
   0.95284628  0.50868573  0.96354201
   0.29449299  0.45678993  0.49515235
   0.62250106  0.03655202  0.54383217
   0.03701636  0.54322931  0.03525267
   0.70601671  0.96468147  0.50771223
   0.37691709  0.49264225  0.45885969
   0.09427480  0.43575397  0.48626638
   0.42253396  0.04932331  0.56519113
   0.75203743  0.51681336  0.95131386
   0.90661589  0.95222835  0.51592523
   0.57674067  0.48418062  0.43742753
   0.23792327  0.56355989  0.04764457
   0.01455552  0.40174172  0.51938168
   0.34413849  0.11676875  0.59969870
   0.67408601  0.48568343  0.88393165
   0.98595876  0.88498194  0.48288734
   0.65441294  0.51686889  0.40262193
   0.31801482  0.59729521  0.11478456
   0.13068755  0.38874096  0.77773607
   0.46737707  0.39429517  0.61921886
   0.79824671  0.22131811  0.60430202
   0.86414918  0.60588149  0.22100016
   0.53132746  0.77891282  0.38553560
   0.19828484  0.61386838  0.39428255
   0.04777509  0.35087696  0.59187957
   0.37620116  0.24013476  0.64806837
   0.70885253  0.41928174  0.76010262
   0.95402360  0.76134610  0.41134992
   0.62070751  0.58850444  0.35074632
   0.28695871  0.64868508  0.23844877
   0.05606183  0.35230855  0.71518308
   0.40172877  0.36128485  0.65053853
   0.72757427  0.28463701  0.63321419
   0.93355745  0.64041377  0.28442884
   0.60030311  0.71546887  0.35693148
   0.26698106  0.64274832  0.35963439
   0.64505802  0.41568223  0.62643031
   0.97779605  0.20857185  0.58456544
   0.31132092  0.38519186  0.79031017
   0.35325377  0.79017424  0.37503041
   0.02008648  0.62413128  0.41588163
   0.68603080  0.58422550  0.20978883
   0.62681323  0.29802614  0.76250960
 
 position of ions in cartesian coordinates  (Angst):
   5.71952000  1.00801000 12.65141000
   1.17325000 -0.53101000 11.80484000
   3.56804000 -0.63601000 13.59366000
   1.05383000 11.91915000  6.35034000
   5.56517000 10.45214000  7.16778000
   3.30387000 10.48271000  5.48717000
   1.50883000  0.02064000 17.28695000
   3.81243000  4.02878000 10.43274000
   6.03875000 -4.00241000 10.30102000
   5.19741000 10.91623000  1.67219000
   2.95520000 15.02651000  8.61796000
   0.71951000  6.92840000  8.73680000
   0.00936000  4.81426000  8.56661000
   2.22351000 -5.98456000 10.55675000
   4.44529000  1.13666000 18.91563000
   0.00283000 15.81751000 10.45827000
   4.54201000  4.95666000  8.48900000
   2.24273000 12.11215000  0.06055000
   5.82223000  2.83172000  9.71661000
   1.28900000 -4.00077000 11.71501000
   3.51430000  1.21048000 16.61788000
   0.95010000 13.83613000  9.31177000
   5.46946000  6.93928000  7.32692000
   3.19807000 12.09598000  2.34508000
   0.88889000  2.29369000 10.69386000
   3.11684000 -2.87798000 11.66727000
   5.35903000  0.71022000 15.64631000
   5.88217000 13.27528000  8.34996000
   3.63255000  8.04495000  7.33525000
   1.36614000 11.54288000  3.31505000
   6.72671000  0.36273000 15.86602000
   2.25456000  2.63827000 10.88717000
   4.48601000 -2.90539000 11.26383000
   6.75730000 11.21364000  3.09576000
   4.50884000 13.63413000  8.17148000
   2.26097000  8.01498000  7.73995000
   0.46730000  0.32043000 17.17379000
   2.77057000  3.77635000 10.23682000
   4.99584000 -4.04116000 10.61449000
   6.24076000 11.20960000  1.78828000
   3.99759000 14.77537000  8.81467000
   1.76138000  6.88780000  8.41769000
   6.44689000  0.59014000 18.29826000
   1.99261000  4.58785000  9.40325000
   4.21172000 -5.16139000 10.32771000
   0.25057000 11.52605000  0.66947000
   4.77697000 15.58779000  9.64177000
   2.55027000  5.77200000  8.71403000
   0.63799000  4.22398000  9.23450000
   2.85881000 -5.11552000 10.73333000
   5.08828000  0.90245000 18.06604000
   6.13416000 15.22465000  9.79774000
   3.90221000  5.82144000  8.30702000
   1.60985000 11.83601000  0.90480000
   0.09863000  3.11502000  9.86338000
   2.32843000 -4.01486000 11.38865000
   4.56087000  0.95862000 16.78641000
   6.67095000 14.11224000  9.17033000
   4.42772000  6.91990000  7.64604000
   2.15174000 11.83963000  2.17983000
   0.88437000 -0.00285000 14.76969000
   3.16229000  1.85704000 11.75935000
   5.40081000 -1.77265000 11.47607000
   5.84673000 10.86330000  4.19693000
   3.59502000 12.85366000  7.32156000
   1.34172000  9.13846000  7.48767000
   0.32338000  1.20468000 11.24016000
   2.54539000 -1.83990000 12.30722000
   4.79606000  0.86023000 14.43482000
   6.45485000 12.18539000  7.81179000
   4.19969000  9.05961000  6.66089000
   1.94165000 11.61063000  4.52829000
   0.37946000 -0.11591000 13.58177000
   2.71813000  0.78974000 12.35413000
   4.92268000 -0.70113000 12.02513000
   6.31634000 10.92509000  5.40148000
   4.06167000 11.77602000  6.77835000
   1.80650000 10.15168000  6.82968000
   4.36443000  2.24697000 11.89630000
   6.61558000 -1.83576000 11.10126000
   2.10648000 -0.21855000 15.00848000
   2.39023000 13.21580000  7.12206000
   0.13609000  9.12669000  7.89785000
   4.64163000 10.51133000  3.98402000
   4.24098000 -1.82520000 14.48053000
 


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


 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 :      5452     5402

 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   180574. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16811. kBytes
   fftplans  :      10706. kBytes
   grid      :      30836. kBytes
   one-center:        217. kBytes
   wavefun   :      92004. kBytes
 
     INWAV:  cpu time    6.4366: real time    6.5410
 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          890 (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    0.0034: real time    0.0036


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


    POTLOK:  cpu time    0.4752: real time    0.4825
    SETDIJ:  cpu time    0.0295: real time    0.0727
    TRIAL :  cpu time   10.4140: real time   10.5406
    CORREC:  cpu time    2.9760: real time    2.9835
    CHARGE:  cpu time    0.6255: real time    0.6262
    --------------------------------------------
      LOOP:  cpu time   14.5555: real time   14.7425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6114281E+03  (-0.3006324E-06)
 number of electron     353.9999997 magnetization      18.0000000
 augmentation part       47.7743534 magnetization      12.6982307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.64287106
  Ewald energy   TEWEN  =     44271.32524372
  -Hartree energ DENC   =    -61645.54145357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1265.66997649
  PAW double counting   =     32165.56972264   -32556.67660308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3816.42375763
  atomic energy  EATOM  =     19500.00587212
  ---------------------------------------------------
  free energy    TOTEN  =      -611.42812825 eV

  energy without entropy =     -611.42812825  energy(sigma->0) =     -611.42812825


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




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


    POTLOK:  cpu time    0.4782: real time    0.4784
    SETDIJ:  cpu time    0.0206: real time    0.0206
    TRIAL :  cpu time   10.3643: real time   10.3688
    CORREC:  cpu time    2.8723: real time    2.8732
    CHARGE:  cpu time    0.6110: real time    0.6110
    --------------------------------------------
      LOOP:  cpu time   14.3489: real time   14.3576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942725E-06  (-0.4396274E-06)
 number of electron     353.9999997 magnetization      18.0000000
 augmentation part       47.7742940 magnetization      12.6982206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.64287106
  Ewald energy   TEWEN  =     44271.32524372
  -Hartree energ DENC   =    -61645.53617945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1265.66986074
  PAW double counting   =     32165.56129220   -32556.66702722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3816.43006172
  atomic energy  EATOM  =     19500.00587212
  ---------------------------------------------------
  free energy    TOTEN  =      -611.42812854 eV

  energy without entropy =     -611.42812854  energy(sigma->0) =     -611.42812854


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


  average scaling for gradient   1.0192


 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 -91.7643       2 -91.5179       3 -92.6143       4 -91.7217       5 -91.7137
       6 -91.7279       7 -40.3443       8 -40.5414       9 -40.5271      10 -40.4713
      11 -40.5359      12 -40.5328      13 -40.7189      14 -40.6826      15 -40.5492
      16 -40.6769      17 -40.6890      18 -40.6033      19 -40.5676      20 -40.4922
      21 -40.2865      22 -40.4935      23 -40.4875      24 -40.4556      25 -58.8294
      26 -58.8009      27 -58.6020      28 -58.8002      29 -58.7892      30 -58.7618
      31 -57.4404      32 -57.6498      33 -57.6313      34 -57.5686      35 -57.6058
      36 -57.6064      37 -57.1680      38 -57.3797      39 -57.3364      40 -57.2920
      41 -57.3507      42 -57.3484      43 -57.3429      44 -57.4929      45 -57.4885
      46 -57.3865      47 -57.4506      48 -57.4515      49 -57.4107      50 -57.3822
      51 -57.2176      52 -57.3760      53 -57.3764      54 -57.3111      55 -57.2286
      56 -57.2051      57 -57.0071      58 -57.1669      59 -57.1605      60 -57.1235
      61 -60.1184      62 -60.3702      63 -60.3195      64 -60.3093      65 -60.3270
      66 -60.3288      67 -79.2398      68 -79.2543      69 -78.9494      70 -79.0458
      71 -79.0412      72 -79.0503      73 -79.3244      74 -79.4469      75 -79.5314
      76 -79.5778      77 -79.5849      78 -79.5839      79 -79.0309      80 -79.0565
      81 -78.7666      82 -78.9924      83 -78.9897      84 -78.9776      85 -78.5382
 
 
 
 E-fermi :  -2.7072     XC(G=0):  -3.3222     alpha+bet : -2.5849


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9012      1.00000
      2     -25.8448      1.00000
      3     -25.7429      1.00000
      4     -25.7357      1.00000
      5     -25.6706      1.00000
      6     -25.5362      1.00000
      7     -24.1877      1.00000
      8     -24.0915      1.00000
      9     -24.0065      1.00000
     10     -23.9749      1.00000
     11     -23.9681      1.00000
     12     -23.8157      1.00000
     13     -23.4317      1.00000
     14     -23.4009      1.00000
     15     -23.3949      1.00000
     16     -23.3908      1.00000
     17     -23.3588      1.00000
     18     -23.2415      1.00000
     19     -21.2337      1.00000
     20     -20.0542      1.00000
     21     -20.0421      1.00000
     22     -19.9316      1.00000
     23     -19.4478      1.00000
     24     -19.4218      1.00000
     25     -19.3010      1.00000
     26     -17.7115      1.00000
     27     -17.6430      1.00000
     28     -17.5445      1.00000
     29     -17.4043      1.00000
     30     -17.3898      1.00000
     31     -17.2731      1.00000
     32     -17.1358      1.00000
     33     -17.1258      1.00000
     34     -16.9931      1.00000
     35     -16.0516      1.00000
     36     -15.9554      1.00000
     37     -15.8442      1.00000
     38     -14.6228      1.00000
     39     -14.6197      1.00000
     40     -14.5187      1.00000
     41     -14.2868      1.00000
     42     -14.2631      1.00000
     43     -14.1404      1.00000
     44     -13.8235      1.00000
     45     -13.6324      1.00000
     46     -13.5430      1.00000
     47     -13.2535      1.00000
     48     -13.2420      1.00000
     49     -13.1188      1.00000
     50     -12.8333      1.00000
     51     -12.7669      1.00000
     52     -12.5884      1.00000
     53     -12.5152      1.00000
     54     -12.3726      1.00000
     55     -12.3221      1.00000
     56     -11.9583      1.00000
     57     -11.9127      1.00000
     58     -11.6956      1.00000
     59     -11.3652      1.00000
     60     -11.3451      1.00000
     61     -11.2279      1.00000
     62     -11.0748      1.00000
     63     -10.9660      1.00000
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     65     -10.8781      1.00000
     66     -10.8460      1.00000
     67     -10.7708      1.00000
     68     -10.7284      1.00000
     69     -10.6936      1.00000
     70     -10.6244      1.00000
     71     -10.2826      1.00000
     72     -10.2647      1.00000
     73     -10.2057      1.00000
     74     -10.1965      1.00000
     75     -10.1598      1.00000
     76     -10.0571      1.00000
     77      -9.9398      1.00000
     78      -9.9142      1.00000
     79      -9.8711      1.00000
     80      -9.8669      1.00000
     81      -9.7606      1.00000
     82      -9.6128      1.00000
     83      -9.5921      1.00000
     84      -9.5727      1.00000
     85      -9.5303      1.00000
     86      -9.4564      1.00000
     87      -9.4402      1.00000
     88      -9.3033      1.00000
     89      -8.8676      1.00000
     90      -8.8523      1.00000
     91      -8.7640      1.00000
     92      -8.7395      1.00000
     93      -8.7097      1.00000
     94      -8.6986      1.00000
     95      -8.6764      1.00000
     96      -8.6643      1.00000
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     98      -8.6249      1.00000
     99      -8.5782      1.00000
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    120      -7.1683      1.00000
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    128      -6.7503      1.00000
    129      -6.7167      1.00000
    130      -6.6912      1.00000
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    133      -6.5632      1.00000
    134      -6.3973      1.00000
    135      -6.3201      1.00000
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    137      -6.2514      1.00000
    138      -6.1820      1.00000
    139      -5.9896      1.00000
    140      -5.9878      1.00000
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    150      -5.2141      1.00000
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    156      -4.9074      1.00000
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    158      -4.7884      1.00000
    159      -4.7735      1.00000
    160      -4.7379      1.00000
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    162      -4.6852      1.00000
    163      -4.6733      1.00000
    164      -4.5785      1.00000
    165      -4.5637      1.00000
    166      -4.5387      1.00000
    167      -4.4502      1.00000
    168      -4.4128      1.00000
    169      -4.4078      1.00000
    170      -4.3598      1.00000
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    172      -4.3389      1.00000
    173      -4.2962      1.00000
    174      -4.2210      1.00000
    175      -4.2008      1.00000
    176      -4.1793      1.00000
    177      -4.0648      1.00000
    178      -3.8707      1.00000
    179      -3.7320      1.00000
    180      -3.6753      1.00000
    181      -3.5480      1.00000
    182      -3.3953      1.00000
    183      -3.3378      1.00000
    184      -3.2247      1.00000
    185      -3.1950      1.00000
    186      -3.1172      1.00000
    187      -2.5504      0.00000
    188      -0.7626      0.00000
    189      -0.7403      0.00000
    190      -0.6830      0.00000
    191      -0.6757      0.00000
    192      -0.6640      0.00000
    193      -0.4625      0.00000
    194      -0.0554      0.00000
    195      -0.0083      0.00000
    196       0.0905      0.00000
    197       0.8155      0.00000
    198       0.8347      0.00000
    199       0.8581      0.00000
    200       0.9735      0.00000
    201       1.0448      0.00000
    202       1.3765      0.00000
    203       1.4026      0.00000
    204       1.4600      0.00000
    205       1.5227      0.00000
    206       1.5915      0.00000
    207       1.6290      0.00000
    208       1.7402      0.00000
    209       1.7646      0.00000
    210       1.8888      0.00000
    211       2.1581      0.00000
    212       2.2935      0.00000
    213       2.3030      0.00000
    214       2.3501      0.00000
    215       2.3659      0.00000
    216       2.3983      0.00000
    217       2.4622      0.00000
    218       2.5708      0.00000
    219       2.7785      0.00000
    220       2.8081      0.00000
    221       2.8433      0.00000
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    223       2.9464      0.00000
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    227       3.3123      0.00000
    228       3.4274      0.00000
    229       3.5078      0.00000
    230       3.5766      0.00000
    231       3.6777      0.00000
    232       3.7475      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.8777      1.00000
      2     -25.8271      1.00000
      3     -25.7712      1.00000
      4     -25.7238      1.00000
      5     -25.6784      1.00000
      6     -25.5383      1.00000
      7     -24.2046      1.00000
      8     -24.1060      1.00000
      9     -24.0255      1.00000
     10     -24.0177      1.00000
     11     -23.9564      1.00000
     12     -23.8305      1.00000
     13     -23.4221      1.00000
     14     -23.3969      1.00000
     15     -23.3860      1.00000
     16     -23.3607      1.00000
     17     -23.3452      1.00000
     18     -23.2267      1.00000
     19     -21.2334      1.00000
     20     -20.0458      1.00000
     21     -20.0356      1.00000
     22     -19.9242      1.00000
     23     -19.4431      1.00000
     24     -19.4228      1.00000
     25     -19.3005      1.00000
     26     -17.6922      1.00000
     27     -17.6427      1.00000
     28     -17.5418      1.00000
     29     -17.4256      1.00000
     30     -17.4133      1.00000
     31     -17.2968      1.00000
     32     -17.1390      1.00000
     33     -17.1266      1.00000
     34     -16.9942      1.00000
     35     -16.0447      1.00000
     36     -15.9696      1.00000
     37     -15.8543      1.00000
     38     -14.6514      1.00000
     39     -14.6287      1.00000
     40     -14.5313      1.00000
     41     -14.2661      1.00000
     42     -14.2295      1.00000
     43     -14.1010      1.00000
     44     -13.7848      1.00000
     45     -13.6378      1.00000
     46     -13.5120      1.00000
     47     -13.2623      1.00000
     48     -13.2409      1.00000
     49     -13.1197      1.00000
     50     -12.8588      1.00000
     51     -12.6973      1.00000
     52     -12.6532      1.00000
     53     -12.5654      1.00000
     54     -12.4405      1.00000
     55     -12.3044      1.00000
     56     -11.9106      1.00000
     57     -11.8370      1.00000
     58     -11.6384      1.00000
     59     -11.3504      1.00000
     60     -11.3403      1.00000
     61     -11.2272      1.00000
     62     -11.0815      1.00000
     63     -10.9905      1.00000
     64     -10.9727      1.00000
     65     -10.9489      1.00000
     66     -10.8814      1.00000
     67     -10.7831      1.00000
     68     -10.6859      1.00000
     69     -10.6335      1.00000
     70     -10.5451      1.00000
     71     -10.3819      1.00000
     72     -10.3236      1.00000
     73     -10.2469      1.00000
     74     -10.1255      1.00000
     75     -10.0897      1.00000
     76      -9.9890      1.00000
     77      -9.9168      1.00000
     78      -9.8761      1.00000
     79      -9.8036      1.00000
     80      -9.7578      1.00000
     81      -9.6618      1.00000
     82      -9.5940      1.00000
     83      -9.5617      1.00000
     84      -9.5073      1.00000
     85      -9.4924      1.00000
     86      -9.4698      1.00000
     87      -9.4181      1.00000
     88      -9.3052      1.00000
     89      -8.9807      1.00000
     90      -8.9489      1.00000
     91      -8.9070      1.00000
     92      -8.8924      1.00000
     93      -8.8747      1.00000
     94      -8.8485      1.00000
     95      -8.7720      1.00000
     96      -8.7333      1.00000
     97      -8.7153      1.00000
     98      -8.6446      1.00000
     99      -8.5957      1.00000
    100      -8.5680      1.00000
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    179      -3.7373      1.00000
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    186      -3.1249      1.00000
    187      -2.5780      0.00000
    188      -0.7854      0.00000
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    193      -0.4374      0.00000
    194      -0.0248      0.00000
    195       0.0207      0.00000
    196       0.1213      0.00000
    197       0.8851      0.00000
    198       0.9082      0.00000
    199       0.9883      0.00000
    200       1.0398      0.00000
    201       1.1859      0.00000
    202       1.4175      0.00000
    203       1.5310      0.00000
    204       1.5750      0.00000
    205       1.6222      0.00000
    206       1.6741      0.00000
    207       1.7137      0.00000
    208       1.8334      0.00000
    209       1.8712      0.00000
    210       1.9810      0.00000
    211       2.1450      0.00000
    212       2.2371      0.00000
    213       2.2758      0.00000
    214       2.4058      0.00000
    215       2.4477      0.00000
    216       2.5155      0.00000
    217       2.5836      0.00000
    218       2.6454      0.00000
    219       2.6968      0.00000
    220       2.7481      0.00000
    221       2.8182      0.00000
    222       2.8577      0.00000
    223       2.9968      0.00000
    224       3.0372      0.00000
    225       3.1056      0.00000
    226       3.2046      0.00000
    227       3.2581      0.00000
    228       3.3233      0.00000
    229       3.3862      0.00000
    230       3.4381      0.00000
    231       3.5734      0.00000
    232       3.6734      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.8267      1.00000
      2     -25.8199      1.00000
      3     -25.8057      1.00000
      4     -25.7191      1.00000
      5     -25.6900      1.00000
      6     -25.5403      1.00000
      7     -24.2207      1.00000
      8     -24.1200      1.00000
      9     -24.0462      1.00000
     10     -24.0409      1.00000
     11     -23.9601      1.00000
     12     -23.8446      1.00000
     13     -23.4131      1.00000
     14     -23.3861      1.00000
     15     -23.3806      1.00000
     16     -23.3360      1.00000
     17     -23.3327      1.00000
     18     -23.2117      1.00000
     19     -21.2331      1.00000
     20     -20.0370      1.00000
     21     -20.0292      1.00000
     22     -19.9166      1.00000
     23     -19.4377      1.00000
     24     -19.4248      1.00000
     25     -19.3002      1.00000
     26     -17.6671      1.00000
     27     -17.6477      1.00000
     28     -17.5398      1.00000
     29     -17.4445      1.00000
     30     -17.4365      1.00000
     31     -17.3192      1.00000
     32     -17.1422      1.00000
     33     -17.1298      1.00000
     34     -16.9966      1.00000
     35     -16.0303      1.00000
     36     -15.9899      1.00000
     37     -15.8645      1.00000
     38     -14.6718      1.00000
     39     -14.6401      1.00000
     40     -14.5396      1.00000
     41     -14.2453      1.00000
     42     -14.2008      1.00000
     43     -14.0657      1.00000
     44     -13.7335      1.00000
     45     -13.6679      1.00000
     46     -13.4833      1.00000
     47     -13.2622      1.00000
     48     -13.2506      1.00000
     49     -13.1273      1.00000
     50     -12.7998      1.00000
     51     -12.7491      1.00000
     52     -12.6522      1.00000
     53     -12.6008      1.00000
     54     -12.5409      1.00000
     55     -12.2761      1.00000
     56     -11.8488      1.00000
     57     -11.7121      1.00000
     58     -11.6557      1.00000
     59     -11.3365      1.00000
     60     -11.3018      1.00000
     61     -11.1909      1.00000
     62     -11.0851      1.00000
     63     -11.0349      1.00000
     64     -11.0114      1.00000
     65     -11.0005      1.00000
     66     -10.8822      1.00000
     67     -10.7708      1.00000
     68     -10.6641      1.00000
     69     -10.5848      1.00000
     70     -10.5228      1.00000
     71     -10.4460      1.00000
     72     -10.3902      1.00000
     73     -10.3106      1.00000
     74      -9.9886      1.00000
     75      -9.9660      1.00000
     76      -9.9476      1.00000
     77      -9.8918      1.00000
     78      -9.8351      1.00000
     79      -9.6879      1.00000
     80      -9.6550      1.00000
     81      -9.6184      1.00000
     82      -9.6001      1.00000
     83      -9.5585      1.00000
     84      -9.5406      1.00000
     85      -9.4742      1.00000
     86      -9.4589      1.00000
     87      -9.4105      1.00000
     88      -9.2978      1.00000
     89      -9.1515      1.00000
     90      -9.1301      1.00000
     91      -9.0956      1.00000
     92      -9.0470      1.00000
     93      -9.0103      1.00000
     94      -8.9230      1.00000
     95      -8.8987      1.00000
     96      -8.7584      1.00000
     97      -8.7467      1.00000
     98      -8.6610      1.00000
     99      -8.5857      1.00000
    100      -8.5357      1.00000
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    103      -8.2732      1.00000
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    105      -7.8668      1.00000
    106      -7.8381      1.00000
    107      -7.8105      1.00000
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    111      -7.5917      1.00000
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    123      -6.8741      1.00000
    124      -6.8607      1.00000
    125      -6.8376      1.00000
    126      -6.7321      1.00000
    127      -6.7171      1.00000
    128      -6.6741      1.00000
    129      -6.6244      1.00000
    130      -6.5862      1.00000
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    132      -6.5472      1.00000
    133      -6.4921      1.00000
    134      -6.3585      1.00000
    135      -6.2641      1.00000
    136      -6.2358      1.00000
    137      -6.2289      1.00000
    138      -6.1229      1.00000
    139      -6.0388      1.00000
    140      -5.9401      1.00000
    141      -5.7931      1.00000
    142      -5.7464      1.00000
    143      -5.7355      1.00000
    144      -5.6796      1.00000
    145      -5.6432      1.00000
    146      -5.6101      1.00000
    147      -5.4267      1.00000
    148      -5.3929      1.00000
    149      -5.2011      1.00000
    150      -5.1773      1.00000
    151      -5.1359      1.00000
    152      -5.0828      1.00000
    153      -5.0354      1.00000
    154      -4.9976      1.00000
    155      -4.9897      1.00000
    156      -4.9541      1.00000
    157      -4.8589      1.00000
    158      -4.8374      1.00000
    159      -4.8164      1.00000
    160      -4.7875      1.00000
    161      -4.7125      1.00000
    162      -4.6931      1.00000
    163      -4.6335      1.00000
    164      -4.6150      1.00000
    165      -4.5566      1.00000
    166      -4.5280      1.00000
    167      -4.5184      1.00000
    168      -4.4341      1.00000
    169      -4.4235      1.00000
    170      -4.3763      1.00000
    171      -4.3497      1.00000
    172      -4.2993      1.00000
    173      -4.2653      1.00000
    174      -4.2009      1.00000
    175      -4.1261      1.00000
    176      -4.0724      1.00000
    177      -4.0183      1.00000
    178      -3.8987      1.00000
    179      -3.7751      1.00000
    180      -3.7517      1.00000
    181      -3.6438      1.00000
    182      -3.5784      1.00000
    183      -3.3531      1.00000
    184      -3.3128      1.00000
    185      -3.2111      1.00000
    186      -3.1343      1.00000
    187      -2.6059      0.00000
    188      -0.8071      0.00000
    189      -0.7821      0.00000
    190      -0.6950      0.00000
    191      -0.6381      0.00000
    192      -0.6159      0.00000
    193      -0.4160      0.00000
    194       0.0223      0.00000
    195       0.0631      0.00000
    196       0.1659      0.00000
    197       0.9596      0.00000
    198       0.9802      0.00000
    199       1.1109      0.00000
    200       1.2950      0.00000
    201       1.3368      0.00000
    202       1.3942      0.00000
    203       1.5920      0.00000
    204       1.6698      0.00000
    205       1.7349      0.00000
    206       1.8044      0.00000
    207       1.9533      0.00000
    208       2.0191      0.00000
    209       2.0353      0.00000
    210       2.0827      0.00000
    211       2.1460      0.00000
    212       2.1960      0.00000
    213       2.2282      0.00000
    214       2.2640      0.00000
    215       2.3098      0.00000
    216       2.4305      0.00000
    217       2.6148      0.00000
    218       2.6565      0.00000
    219       2.7124      0.00000
    220       2.7299      0.00000
    221       2.8125      0.00000
    222       2.8563      0.00000
    223       2.9583      0.00000
    224       2.9957      0.00000
    225       3.0925      0.00000
    226       3.1468      0.00000
    227       3.1856      0.00000
    228       3.2281      0.00000
    229       3.2776      0.00000
    230       3.3261      0.00000
    231       3.3846      0.00000
    232       3.5091      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7703      1.00000
      2     -25.7284      1.00000
      3     -25.6170      1.00000
      4     -25.6090      1.00000
      5     -25.5783      1.00000
      6     -25.4113      1.00000
      7     -23.9897      1.00000
      8     -23.9518      1.00000
      9     -23.8104      1.00000
     10     -23.7789      1.00000
     11     -23.7705      1.00000
     12     -23.6760      1.00000
     13     -23.2777      1.00000
     14     -23.2626      1.00000
     15     -23.2483      1.00000
     16     -23.2418      1.00000
     17     -23.2373      1.00000
     18     -23.0841      1.00000
     19     -20.0368      1.00000
     20     -20.0237      1.00000
     21     -20.0165      1.00000
     22     -19.9156      1.00000
     23     -19.4178      1.00000
     24     -19.3946      1.00000
     25     -19.2780      1.00000
     26     -17.6729      1.00000
     27     -17.6059      1.00000
     28     -17.5109      1.00000
     29     -17.3812      1.00000
     30     -17.3676      1.00000
     31     -17.2514      1.00000
     32     -17.1080      1.00000
     33     -17.1015      1.00000
     34     -16.9726      1.00000
     35     -16.0090      1.00000
     36     -15.9180      1.00000
     37     -15.8124      1.00000
     38     -14.5806      1.00000
     39     -14.5738      1.00000
     40     -14.4707      1.00000
     41     -14.2242      1.00000
     42     -14.2085      1.00000
     43     -14.0775      1.00000
     44     -13.7563      1.00000
     45     -13.5865      1.00000
     46     -13.4966      1.00000
     47     -13.2129      1.00000
     48     -13.1992      1.00000
     49     -13.0758      1.00000
     50     -12.7559      1.00000
     51     -12.6587      1.00000
     52     -12.4936      1.00000
     53     -12.4112      1.00000
     54     -12.1960      1.00000
     55     -12.1649      1.00000
     56     -11.8117      1.00000
     57     -11.7647      1.00000
     58     -11.5517      1.00000
     59     -11.2387      1.00000
     60     -11.1981      1.00000
     61     -10.9937      1.00000
     62     -10.9314      1.00000
     63     -10.8230      1.00000
     64     -10.7880      1.00000
     65     -10.7361      1.00000
     66     -10.7211      1.00000
     67     -10.6240      1.00000
     68     -10.5959      1.00000
     69     -10.5580      1.00000
     70     -10.4579      1.00000
     71     -10.1873      1.00000
     72     -10.1603      1.00000
     73     -10.1171      1.00000
     74     -10.1050      1.00000
     75     -10.0626      1.00000
     76      -9.9636      1.00000
     77      -9.8192      1.00000
     78      -9.8032      1.00000
     79      -9.7677      1.00000
     80      -9.7455      1.00000
     81      -9.6664      1.00000
     82      -9.5066      1.00000
     83      -9.4948      1.00000
     84      -9.4767      1.00000
     85      -9.4372      1.00000
     86      -9.3776      1.00000
     87      -9.3675      1.00000
     88      -9.2261      1.00000
     89      -8.7249      1.00000
     90      -8.7068      1.00000
     91      -8.6658      1.00000
     92      -8.6436      1.00000
     93      -8.6205      1.00000
     94      -8.6153      1.00000
     95      -8.5784      1.00000
     96      -8.4844      1.00000
     97      -8.4599      1.00000
     98      -8.4511      1.00000
     99      -8.4169      1.00000
    100      -8.3631      1.00000
    101      -8.2566      1.00000
    102      -8.2235      1.00000
    103      -8.1081      1.00000
    104      -7.6770      1.00000
    105      -7.6427      1.00000
    106      -7.6051      1.00000
    107      -7.5678      1.00000
    108      -7.4766      1.00000
    109      -7.4298      1.00000
    110      -7.4026      1.00000
    111      -7.3805      1.00000
    112      -7.3677      1.00000
    113      -7.2864      1.00000
    114      -7.1572      1.00000
    115      -7.0746      1.00000
    116      -7.0447      1.00000
    117      -7.0418      1.00000
    118      -6.9232      1.00000
    119      -6.8727      1.00000
    120      -6.8096      1.00000
    121      -6.7574      1.00000
    122      -6.7166      1.00000
    123      -6.6494      1.00000
    124      -6.5611      1.00000
    125      -6.4867      1.00000
    126      -6.4407      1.00000
    127      -6.3884      1.00000
    128      -6.2939      1.00000
    129      -6.2281      1.00000
    130      -6.2002      1.00000
    131      -6.1663      1.00000
    132      -5.9019      1.00000
    133      -5.8742      1.00000
    134      -5.7582      1.00000
    135      -5.7512      1.00000
    136      -5.7396      1.00000
    137      -5.7089      1.00000
    138      -5.5826      1.00000
    139      -5.4797      1.00000
    140      -5.4575      1.00000
    141      -5.4481      1.00000
    142      -5.3271      1.00000
    143      -5.2684      1.00000
    144      -5.0060      1.00000
    145      -4.9939      1.00000
    146      -4.9647      1.00000
    147      -4.9379      1.00000
    148      -4.9161      1.00000
    149      -4.8755      1.00000
    150      -4.8374      1.00000
    151      -4.7357      1.00000
    152      -4.6884      1.00000
    153      -4.6393      1.00000
    154      -4.5485      1.00000
    155      -3.8823      1.00000
    156      -3.7933      1.00000
    157      -3.6385      1.00000
    158      -3.4269      1.00000
    159      -3.2603      1.00000
    160      -3.2500      1.00000
    161      -3.1672      1.00000
    162      -3.0301      1.00000
    163      -3.0113      1.00000
    164      -2.9928      1.00000
    165      -2.9402      1.00000
    166      -2.9342      1.00000
    167      -2.9056      1.00000
    168      -2.7974      1.00000
    169      -2.5411      0.00000
    170      -2.4497      0.00000
    171      -2.3624      0.00000
    172      -2.3605      0.00000
    173      -2.3185      0.00000
    174      -2.2903      0.00000
    175      -2.1565      0.00000
    176      -1.7758      0.00000
    177      -1.7014      0.00000
    178      -1.6470      0.00000
    179      -1.6382      0.00000
    180      -1.6121      0.00000
    181      -1.4839      0.00000
    182      -1.3734      0.00000
    183      -1.0869      0.00000
    184      -1.0828      0.00000
    185      -1.0684      0.00000
    186      -0.9637      0.00000
    187      -0.9280      0.00000
    188      -0.6307      0.00000
    189      -0.6154      0.00000
    190      -0.5591      0.00000
    191      -0.5290      0.00000
    192      -0.5191      0.00000
    193      -0.3398      0.00000
    194       0.0389      0.00000
    195       0.0632      0.00000
    196       0.1429      0.00000
    197       0.8905      0.00000
    198       0.9124      0.00000
    199       1.0048      0.00000
    200       1.0253      0.00000
    201       1.2434      0.00000
    202       1.4449      0.00000
    203       1.4830      0.00000
    204       1.5346      0.00000
    205       1.5761      0.00000
    206       1.6766      0.00000
    207       1.6789      0.00000
    208       1.8220      0.00000
    209       1.9038      0.00000
    210       2.0509      0.00000
    211       2.2519      0.00000
    212       2.3479      0.00000
    213       2.3647      0.00000
    214       2.3901      0.00000
    215       2.4083      0.00000
    216       2.4507      0.00000
    217       2.4968      0.00000
    218       2.6074      0.00000
    219       2.8110      0.00000
    220       2.8635      0.00000
    221       2.9776      0.00000
    222       3.0041      0.00000
    223       3.0364      0.00000
    224       3.1956      0.00000
    225       3.2739      0.00000
    226       3.2953      0.00000
    227       3.3957      0.00000
    228       3.4732      0.00000
    229       3.5496      0.00000
    230       3.6583      0.00000
    231       3.7721      0.00000
    232       3.8504      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7476      1.00000
      2     -25.7095      1.00000
      3     -25.6446      1.00000
      4     -25.5970      1.00000
      5     -25.5883      1.00000
      6     -25.4125      1.00000
      7     -24.0117      1.00000
      8     -23.9625      1.00000
      9     -23.8315      1.00000
     10     -23.8224      1.00000
     11     -23.7606      1.00000
     12     -23.6906      1.00000
     13     -23.2741      1.00000
     14     -23.2421      1.00000
     15     -23.2407      1.00000
     16     -23.2318      1.00000
     17     -23.2074      1.00000
     18     -23.0691      1.00000
     19     -20.0305      1.00000
     20     -20.0180      1.00000
     21     -20.0125      1.00000
     22     -19.9086      1.00000
     23     -19.4128      1.00000
     24     -19.3958      1.00000
     25     -19.2776      1.00000
     26     -17.6534      1.00000
     27     -17.6052      1.00000
     28     -17.5082      1.00000
     29     -17.4030      1.00000
     30     -17.3915      1.00000
     31     -17.2754      1.00000
     32     -17.1117      1.00000
     33     -17.1021      1.00000
     34     -16.9737      1.00000
     35     -16.0020      1.00000
     36     -15.9318      1.00000
     37     -15.8225      1.00000
     38     -14.6070      1.00000
     39     -14.5831      1.00000
     40     -14.4821      1.00000
     41     -14.2063      1.00000
     42     -14.1697      1.00000
     43     -14.0347      1.00000
     44     -13.7189      1.00000
     45     -13.5852      1.00000
     46     -13.4694      1.00000
     47     -13.2227      1.00000
     48     -13.1962      1.00000
     49     -13.0759      1.00000
     50     -12.7727      1.00000
     51     -12.5945      1.00000
     52     -12.5660      1.00000
     53     -12.4642      1.00000
     54     -12.2903      1.00000
     55     -12.1299      1.00000
     56     -11.7643      1.00000
     57     -11.6890      1.00000
     58     -11.4975      1.00000
     59     -11.2104      1.00000
     60     -11.1730      1.00000
     61     -11.0545      1.00000
     62     -10.8989      1.00000
     63     -10.8791      1.00000
     64     -10.8342      1.00000
     65     -10.7843      1.00000
     66     -10.7508      1.00000
     67     -10.6515      1.00000
     68     -10.5269      1.00000
     69     -10.4871      1.00000
     70     -10.3970      1.00000
     71     -10.2614      1.00000
     72     -10.2219      1.00000
     73     -10.1516      1.00000
     74     -10.0344      1.00000
     75      -9.9980      1.00000
     76      -9.8875      1.00000
     77      -9.8065      1.00000
     78      -9.7652      1.00000
     79      -9.6982      1.00000
     80      -9.6556      1.00000
     81      -9.5772      1.00000
     82      -9.4971      1.00000
     83      -9.4400      1.00000
     84      -9.4279      1.00000
     85      -9.4083      1.00000
     86      -9.3981      1.00000
     87      -9.3329      1.00000
     88      -9.2293      1.00000
     89      -8.9227      1.00000
     90      -8.8909      1.00000
     91      -8.8706      1.00000
     92      -8.8527      1.00000
     93      -8.8085      1.00000
     94      -8.6914      1.00000
     95      -8.6335      1.00000
     96      -8.5593      1.00000
     97      -8.4713      1.00000
     98      -8.4488      1.00000
     99      -8.4143      1.00000
    100      -8.3639      1.00000
    101      -8.2970      1.00000
    102      -8.2425      1.00000
    103      -8.1240      1.00000
    104      -7.6755      1.00000
    105      -7.6120      1.00000
    106      -7.5494      1.00000
    107      -7.5162      1.00000
    108      -7.4908      1.00000
    109      -7.4333      1.00000
    110      -7.3772      1.00000
    111      -7.3415      1.00000
    112      -7.3138      1.00000
    113      -7.2416      1.00000
    114      -7.1741      1.00000
    115      -7.0835      1.00000
    116      -7.0245      1.00000
    117      -6.9637      1.00000
    118      -6.8672      1.00000
    119      -6.8156      1.00000
    120      -6.7926      1.00000
    121      -6.7420      1.00000
    122      -6.6558      1.00000
    123      -6.6203      1.00000
    124      -6.5276      1.00000
    125      -6.4402      1.00000
    126      -6.4162      1.00000
    127      -6.3427      1.00000
    128      -6.2449      1.00000
    129      -6.2315      1.00000
    130      -6.1285      1.00000
    131      -6.1150      1.00000
    132      -5.9284      1.00000
    133      -5.9192      1.00000
    134      -5.8833      1.00000
    135      -5.8074      1.00000
    136      -5.7182      1.00000
    137      -5.6774      1.00000
    138      -5.5739      1.00000
    139      -5.4885      1.00000
    140      -5.4313      1.00000
    141      -5.3683      1.00000
    142      -5.3310      1.00000
    143      -5.2378      1.00000
    144      -5.0267      1.00000
    145      -4.9905      1.00000
    146      -4.9768      1.00000
    147      -4.9585      1.00000
    148      -4.9500      1.00000
    149      -4.9200      1.00000
    150      -4.8808      1.00000
    151      -4.7451      1.00000
    152      -4.6751      1.00000
    153      -4.6139      1.00000
    154      -4.5464      1.00000
    155      -3.8671      1.00000
    156      -3.7362      1.00000
    157      -3.6613      1.00000
    158      -3.4600      1.00000
    159      -3.4279      1.00000
    160      -3.1999      1.00000
    161      -3.0997      1.00000
    162      -3.0747      1.00000
    163      -3.0145      1.00000
    164      -2.9820      1.00000
    165      -2.9587      1.00000
    166      -2.9498      1.00000
    167      -2.9022      1.00000
    168      -2.7808      1.00000
    169      -2.5103      0.00000
    170      -2.4595      0.00000
    171      -2.4479      0.00000
    172      -2.3303      0.00000
    173      -2.3223      0.00000
    174      -2.2739      0.00000
    175      -2.1814      0.00000
    176      -1.7531      0.00000
    177      -1.6734      0.00000
    178      -1.6407      0.00000
    179      -1.6056      0.00000
    180      -1.5911      0.00000
    181      -1.4756      0.00000
    182      -1.3936      0.00000
    183      -1.1900      0.00000
    184      -1.1641      0.00000
    185      -1.1406      0.00000
    186      -1.0475      0.00000
    187      -1.0073      0.00000
    188      -0.6220      0.00000
    189      -0.5727      0.00000
    190      -0.5147      0.00000
    191      -0.4950      0.00000
    192      -0.4416      0.00000
    193      -0.3024      0.00000
    194       0.0721      0.00000
    195       0.0886      0.00000
    196       0.1783      0.00000
    197       0.9594      0.00000
    198       0.9757      0.00000
    199       1.0859      0.00000
    200       1.1903      0.00000
    201       1.3992      0.00000
    202       1.5349      0.00000
    203       1.5941      0.00000
    204       1.6348      0.00000
    205       1.6818      0.00000
    206       1.7392      0.00000
    207       1.7929      0.00000
    208       1.9570      0.00000
    209       1.9999      0.00000
    210       2.1059      0.00000
    211       2.2215      0.00000
    212       2.3011      0.00000
    213       2.3582      0.00000
    214       2.4914      0.00000
    215       2.5408      0.00000
    216       2.5728      0.00000
    217       2.6083      0.00000
    218       2.6947      0.00000
    219       2.7377      0.00000
    220       2.8152      0.00000
    221       2.8821      0.00000
    222       2.9370      0.00000
    223       3.0935      0.00000
    224       3.1284      0.00000
    225       3.1813      0.00000
    226       3.2674      0.00000
    227       3.3101      0.00000
    228       3.3825      0.00000
    229       3.4471      0.00000
    230       3.5244      0.00000
    231       3.6052      0.00000
    232       3.6852      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6988      1.00000
      2     -25.6912      1.00000
      3     -25.6846      1.00000
      4     -25.6043      1.00000
      5     -25.5920      1.00000
      6     -25.4136      1.00000
      7     -24.0314      1.00000
      8     -23.9743      1.00000
      9     -23.8540      1.00000
     10     -23.8468      1.00000
     11     -23.7658      1.00000
     12     -23.7046      1.00000
     13     -23.2681      1.00000
     14     -23.2296      1.00000
     15     -23.2254      1.00000
     16     -23.2230      1.00000
     17     -23.1823      1.00000
     18     -23.0544      1.00000
     19     -20.0259      1.00000
     20     -20.0113      1.00000
     21     -20.0075      1.00000
     22     -19.9014      1.00000
     23     -19.4063      1.00000
     24     -19.3988      1.00000
     25     -19.2773      1.00000
     26     -17.6280      1.00000
     27     -17.6099      1.00000
     28     -17.5062      1.00000
     29     -17.4224      1.00000
     30     -17.4150      1.00000
     31     -17.2982      1.00000
     32     -17.1148      1.00000
     33     -17.1056      1.00000
     34     -16.9762      1.00000
     35     -15.9871      1.00000
     36     -15.9519      1.00000
     37     -15.8326      1.00000
     38     -14.6262      1.00000
     39     -14.5941      1.00000
     40     -14.4890      1.00000
     41     -14.1854      1.00000
     42     -14.1391      1.00000
     43     -13.9959      1.00000
     44     -13.6679      1.00000
     45     -13.6080      1.00000
     46     -13.4436      1.00000
     47     -13.2180      1.00000
     48     -13.2082      1.00000
     49     -13.0829      1.00000
     50     -12.7245      1.00000
     51     -12.6690      1.00000
     52     -12.5331      1.00000
     53     -12.4886      1.00000
     54     -12.4185      1.00000
     55     -12.1046      1.00000
     56     -11.7047      1.00000
     57     -11.5650      1.00000
     58     -11.5057      1.00000
     59     -11.1877      1.00000
     60     -11.1059      1.00000
     61     -11.0186      1.00000
     62     -10.9429      1.00000
     63     -10.9251      1.00000
     64     -10.8625      1.00000
     65     -10.8315      1.00000
     66     -10.7489      1.00000
     67     -10.6352      1.00000
     68     -10.4852      1.00000
     69     -10.4598      1.00000
     70     -10.3701      1.00000
     71     -10.3272      1.00000
     72     -10.2877      1.00000
     73     -10.2117      1.00000
     74      -9.8853      1.00000
     75      -9.8776      1.00000
     76      -9.8585      1.00000
     77      -9.7803      1.00000
     78      -9.7190      1.00000
     79      -9.5913      1.00000
     80      -9.5576      1.00000
     81      -9.5410      1.00000
     82      -9.5211      1.00000
     83      -9.4804      1.00000
     84      -9.4473      1.00000
     85      -9.3954      1.00000
     86      -9.3519      1.00000
     87      -9.3277      1.00000
     88      -9.2089      1.00000
     89      -9.1229      1.00000
     90      -9.1050      1.00000
     91      -9.0483      1.00000
     92      -9.0113      1.00000
     93      -8.9682      1.00000
     94      -8.8540      1.00000
     95      -8.6416      1.00000
     96      -8.5647      1.00000
     97      -8.5002      1.00000
     98      -8.4628      1.00000
     99      -8.4136      1.00000
    100      -8.3433      1.00000
    101      -8.2906      1.00000
    102      -8.2426      1.00000
    103      -8.1369      1.00000
    104      -7.6264      1.00000
    105      -7.5505      1.00000
    106      -7.5306      1.00000
    107      -7.4989      1.00000
    108      -7.4644      1.00000
    109      -7.4198      1.00000
    110      -7.3687      1.00000
    111      -7.3297      1.00000
    112      -7.3082      1.00000
    113      -7.2537      1.00000
    114      -7.2045      1.00000
    115      -7.0892      1.00000
    116      -7.0039      1.00000
    117      -6.9228      1.00000
    118      -6.8024      1.00000
    119      -6.7634      1.00000
    120      -6.7201      1.00000
    121      -6.6740      1.00000
    122      -6.6034      1.00000
    123      -6.5821      1.00000
    124      -6.5341      1.00000
    125      -6.4695      1.00000
    126      -6.3670      1.00000
    127      -6.3230      1.00000
    128      -6.2195      1.00000
    129      -6.2087      1.00000
    130      -6.2045      1.00000
    131      -6.1680      1.00000
    132      -6.0433      1.00000
    133      -5.8891      1.00000
    134      -5.7574      1.00000
    135      -5.7164      1.00000
    136      -5.7087      1.00000
    137      -5.6742      1.00000
    138      -5.5432      1.00000
    139      -5.5384      1.00000
    140      -5.4209      1.00000
    141      -5.3341      1.00000
    142      -5.2272      1.00000
    143      -5.1994      1.00000
    144      -5.1761      1.00000
    145      -5.0787      1.00000
    146      -5.0119      1.00000
    147      -4.9927      1.00000
    148      -4.9409      1.00000
    149      -4.9182      1.00000
    150      -4.8981      1.00000
    151      -4.7325      1.00000
    152      -4.6888      1.00000
    153      -4.5987      1.00000
    154      -4.5307      1.00000
    155      -3.8366      1.00000
    156      -3.7171      1.00000
    157      -3.6738      1.00000
    158      -3.4985      1.00000
    159      -3.4545      1.00000
    160      -3.2063      1.00000
    161      -3.1012      1.00000
    162      -3.0920      1.00000
    163      -3.0204      1.00000
    164      -3.0037      1.00000
    165      -2.9655      1.00000
    166      -2.9538      1.00000
    167      -2.8997      1.00000
    168      -2.7822      1.00000
    169      -2.5219      0.00000
    170      -2.4480      0.00000
    171      -2.4411      0.00000
    172      -2.3442      0.00000
    173      -2.3320      0.00000
    174      -2.2793      0.00000
    175      -2.1888      0.00000
    176      -1.7409      0.00000
    177      -1.6307      0.00000
    178      -1.6125      0.00000
    179      -1.6016      0.00000
    180      -1.5527      0.00000
    181      -1.4709      0.00000
    182      -1.4174      0.00000
    183      -1.2559      0.00000
    184      -1.2536      0.00000
    185      -1.2015      0.00000
    186      -1.1281      0.00000
    187      -1.0641      0.00000
    188      -0.6325      0.00000
    189      -0.5675      0.00000
    190      -0.4805      0.00000
    191      -0.4603      0.00000
    192      -0.4007      0.00000
    193      -0.2786      0.00000
    194       0.1272      0.00000
    195       0.1460      0.00000
    196       0.2350      0.00000
    197       1.0405      0.00000
    198       1.0564      0.00000
    199       1.1688      0.00000
    200       1.4904      0.00000
    201       1.5492      0.00000
    202       1.6682      0.00000
    203       1.6742      0.00000
    204       1.7547      0.00000
    205       1.8093      0.00000
    206       1.9299      0.00000
    207       2.0218      0.00000
    208       2.0647      0.00000
    209       2.1181      0.00000
    210       2.1440      0.00000
    211       2.2103      0.00000
    212       2.2777      0.00000
    213       2.2894      0.00000
    214       2.3286      0.00000
    215       2.3795      0.00000
    216       2.4980      0.00000
    217       2.6463      0.00000
    218       2.7325      0.00000
    219       2.7827      0.00000
    220       2.8259      0.00000
    221       2.8849      0.00000
    222       2.9025      0.00000
    223       3.0351      0.00000
    224       3.0645      0.00000
    225       3.1163      0.00000
    226       3.2056      0.00000
    227       3.2279      0.00000
    228       3.2492      0.00000
    229       3.2980      0.00000
    230       3.3453      0.00000
    231       3.4418      0.00000
    232       3.5831      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.967  -0.137   0.095   0.193   0.071 -10.264  -0.132   0.091
 -0.137  -9.867   0.087   0.015   0.210  -0.132 -10.167   0.084
  0.095   0.087 -10.281   0.130   0.192   0.091   0.084 -10.565
  0.193   0.015   0.130 -10.145   0.252   0.185   0.014   0.125
  0.071   0.210   0.192   0.252 -10.010   0.069   0.203   0.185
-10.264  -0.132   0.091   0.185   0.069 -10.513  -0.127   0.088
 -0.132 -10.167   0.084   0.014   0.203  -0.127 -10.419   0.081
  0.091   0.084 -10.565   0.125   0.185   0.088   0.081 -10.803
  0.185   0.014   0.125 -10.434   0.243   0.178   0.013   0.120
  0.069   0.203   0.185   0.243 -10.305   0.066   0.196   0.178
  0.006  -0.010   0.026  -0.025   0.046   0.005  -0.010   0.025
  0.009  -0.019   0.047  -0.045   0.083   0.009  -0.019   0.045
  0.013  -0.001  -0.004  -0.000  -0.004   0.012  -0.001  -0.003
 -0.000   0.007   0.007   0.014   0.001   0.000   0.007   0.007
  0.009  -0.000  -0.008   0.000   0.016   0.009   0.000  -0.008
  0.013  -0.003  -0.003  -0.001  -0.002   0.012  -0.003  -0.003
 -0.001   0.007   0.010   0.016   0.001  -0.001   0.006   0.009
  0.010  -0.001  -0.009  -0.001   0.019   0.009  -0.001  -0.009
 pseudopotential strength for first ion, spin component:           2
 -8.028   0.178   0.021  -0.145  -0.050  -8.407   0.172   0.020
  0.178  -8.054  -0.066  -0.076  -0.132   0.172  -8.432  -0.064
  0.021  -0.066  -7.975  -0.054   0.063   0.020  -0.064  -8.356
 -0.145  -0.076  -0.054  -8.171  -0.088  -0.141  -0.073  -0.053
 -0.050  -0.132   0.063  -0.088  -7.994  -0.049  -0.128   0.061
 -8.407   0.172   0.020  -0.141  -0.049  -8.736   0.167   0.019
  0.172  -8.432  -0.064  -0.073  -0.128   0.167  -8.759  -0.062
  0.020  -0.064  -8.356  -0.053   0.061   0.019  -0.062  -8.685
 -0.141  -0.073  -0.053  -8.545  -0.086  -0.136  -0.071  -0.051
 -0.049  -0.128   0.061  -0.086  -8.374  -0.047  -0.124   0.059
  0.010   0.008   0.000  -0.003   0.006   0.010   0.007  -0.000
  0.018   0.014   0.000  -0.005   0.009   0.017   0.013  -0.001
  0.020   0.012  -0.010   0.003  -0.022   0.019   0.011  -0.009
  0.003   0.017  -0.001   0.014  -0.001   0.003   0.016  -0.001
  0.012   0.003  -0.008   0.009   0.008   0.011   0.003  -0.008
  0.023   0.014  -0.012   0.004  -0.026   0.022   0.014  -0.011
  0.004   0.019  -0.002   0.015  -0.002   0.003   0.019  -0.002
  0.014   0.004  -0.010   0.011   0.008   0.013   0.003  -0.009
 total augmentation occupancy for first ion, spin component:           1
  6.758   1.229   0.836  -1.690  -0.647  -4.788  -1.540  -0.752   1.973   0.774   0.421  -0.011   0.434   0.122   0.043  -0.037
  1.229   5.381  -0.061  -0.321  -0.265  -1.514  -3.272   0.215   0.397   0.672   0.403  -0.016   0.294   0.123   0.115  -0.028
  0.836  -0.061   5.683  -2.208   0.668  -0.773   0.209  -3.966   2.348  -0.591  -0.075  -0.028  -0.123  -0.277  -0.098   0.012
 -1.690  -0.321  -2.208   8.401  -0.701   2.005   0.407   2.406  -6.346   1.060   0.428  -0.080   0.148  -0.014   0.229  -0.009
 -0.647  -0.265   0.668  -0.701   4.902   0.770   0.653  -0.574   0.988  -2.971  -0.275   0.054  -0.294  -0.053  -0.254   0.008
 -4.788  -1.514  -0.773   2.005   0.770   4.386   1.601   0.762  -2.064  -0.809  -0.429   0.049  -0.431  -0.126  -0.038   0.057
 -1.540  -3.272   0.209   0.407   0.653   1.601   2.810  -0.255  -0.425  -0.805  -0.433   0.051  -0.318  -0.139  -0.117   0.040
 -0.752   0.215  -3.966   2.406  -0.574   0.762  -0.255   3.552  -2.435   0.598   0.096   0.018   0.132   0.300   0.095  -0.020
  1.973   0.397   2.348  -6.346   0.988  -2.064  -0.425  -2.435   5.855  -1.099  -0.391   0.084  -0.138   0.008  -0.248   0.015
  0.774   0.672  -0.591   1.060  -2.971  -0.809  -0.805   0.598  -1.099   2.544   0.288  -0.047   0.339   0.044   0.261  -0.032
  0.421   0.403  -0.075   0.428  -0.275  -0.429  -0.433   0.096  -0.391   0.288   2.004  -0.385  -0.125  -0.053  -0.053   0.033
 -0.011  -0.016  -0.028  -0.080   0.054   0.049   0.051   0.018   0.084  -0.047  -0.385   0.093   0.036   0.015   0.010  -0.008
  0.434   0.294  -0.123   0.148  -0.294  -0.431  -0.318   0.132  -0.138   0.339  -0.125   0.036   0.257  -0.043  -0.045  -0.042
  0.122   0.123  -0.277  -0.014  -0.053  -0.126  -0.139   0.300   0.008   0.044  -0.053   0.015  -0.043   0.306  -0.028   0.008
  0.043   0.115  -0.098   0.229  -0.254  -0.038  -0.117   0.095  -0.248   0.261  -0.053   0.010  -0.045  -0.028   0.309   0.008
 -0.037  -0.028   0.012  -0.009   0.008   0.057   0.040  -0.020   0.015  -0.032   0.033  -0.008  -0.042   0.008   0.008   0.009
 -0.008   0.000   0.027   0.017   0.005   0.015   0.015  -0.036  -0.009  -0.004   0.013  -0.003   0.008  -0.048   0.006  -0.001
 -0.014  -0.005   0.005  -0.019   0.037   0.018   0.012  -0.010   0.031  -0.041   0.011  -0.002   0.008   0.006  -0.051  -0.001
 total augmentation occupancy for first ion, spin component:           2
  3.599   1.163   0.542  -1.923  -0.440  -2.151  -0.667  -0.508   1.294   0.250   0.009   0.059   0.090   0.042  -0.021   0.019
  1.163   2.640  -0.351  -0.557  -0.972  -0.693  -1.487   0.148   0.376   0.477   0.081   0.052   0.117   0.039   0.041   0.018
  0.542  -0.351   4.259  -1.727  -0.041  -0.484   0.152  -2.385   1.269  -0.065  -0.071  -0.023  -0.030  -0.099  -0.026  -0.009
 -1.923  -0.557  -1.727   4.642  -1.033   1.257   0.359   1.207  -2.987   0.507   0.065  -0.013   0.021   0.015   0.079   0.007
 -0.440  -0.972  -0.041  -1.033   2.815   0.248   0.499  -0.080   0.580  -1.474  -0.139  -0.003  -0.119  -0.016  -0.083  -0.024
 -2.151  -0.693  -0.484   1.257   0.248   1.198   0.423   0.388  -0.869  -0.143   0.002  -0.040  -0.055  -0.021   0.013  -0.014
 -0.667  -1.487   0.152   0.359   0.499   0.423   0.734  -0.059  -0.246  -0.256  -0.035  -0.037  -0.062  -0.019  -0.023  -0.011
 -0.508   0.148  -2.385   1.207  -0.080   0.388  -0.059   1.283  -0.874   0.081   0.035   0.015   0.016   0.047   0.024   0.005
  1.294   0.376   1.269  -2.987   0.580  -0.869  -0.246  -0.874   1.840  -0.306  -0.040   0.004  -0.012  -0.015  -0.046  -0.005
  0.250   0.477  -0.065   0.507  -1.474  -0.143  -0.256   0.081  -0.306   0.688   0.067   0.008   0.056   0.014   0.040   0.015
  0.009   0.081  -0.071   0.065  -0.139   0.002  -0.035   0.035  -0.040   0.067  -0.159   0.075   0.020   0.007   0.007  -0.002
  0.059   0.052  -0.023  -0.013  -0.003  -0.040  -0.037   0.015   0.004   0.008   0.075  -0.018  -0.002  -0.000  -0.001   0.001
  0.090   0.117  -0.030   0.021  -0.119  -0.055  -0.062   0.016  -0.012   0.056   0.020  -0.002   0.006   0.005   0.007   0.004
  0.042   0.039  -0.099   0.015  -0.016  -0.021  -0.019   0.047  -0.015   0.014   0.007  -0.000   0.005  -0.001   0.001  -0.001
 -0.021   0.041  -0.026   0.079  -0.083   0.013  -0.023   0.024  -0.046   0.040   0.007  -0.001   0.007   0.001  -0.002  -0.001
  0.019   0.018  -0.009   0.007  -0.024  -0.014  -0.011   0.005  -0.005   0.015  -0.002   0.001   0.004  -0.001  -0.001  -0.001
  0.005   0.012  -0.010   0.005  -0.007  -0.004  -0.007   0.008  -0.004   0.004  -0.001   0.001  -0.000   0.005  -0.000   0.000
  0.002   0.005  -0.008   0.009  -0.004  -0.001  -0.003   0.005  -0.007   0.004  -0.001   0.000  -0.001  -0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.320   0.414   7.150   7.884
  2        0.311   0.397   7.173   7.881
  3        0.396   0.567   7.199   8.162
  4        0.306   0.389   7.156   7.850
  5        0.305   0.388   7.156   7.849
  6        0.307   0.391   7.155   7.852
  7        0.642   0.048   0.000   0.690
  8        0.642   0.048   0.000   0.690
  9        0.642   0.048   0.000   0.690
 10        0.642   0.048   0.000   0.690
 11        0.642   0.048   0.000   0.690
 12        0.642   0.047   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        0.640   0.047   0.000   0.687
 22        0.641   0.047   0.000   0.687
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.856   1.718   0.000   2.574
 26        0.854   1.712   0.000   2.565
 27        0.854   1.709   0.000   2.563
 28        0.853   1.708   0.000   2.561
 29        0.853   1.709   0.000   2.562
 30        0.853   1.709   0.000   2.562
 31        0.860   1.782   0.000   2.642
 32        0.859   1.784   0.000   2.642
 33        0.860   1.786   0.000   2.646
 34        0.858   1.787   0.000   2.645
 35        0.858   1.786   0.000   2.644
 36        0.858   1.785   0.000   2.642
 37        0.871   1.767   0.000   2.638
 38        0.870   1.762   0.000   2.631
 39        0.871   1.767   0.000   2.639
 40        0.871   1.765   0.000   2.635
 41        0.871   1.765   0.000   2.635
 42        0.870   1.763   0.000   2.634
 43        0.859   1.772   0.000   2.632
 44        0.859   1.771   0.000   2.630
 45        0.860   1.772   0.000   2.632
 46        0.859   1.773   0.000   2.632
 47        0.859   1.775   0.000   2.634
 48        0.858   1.773   0.000   2.632
 49        0.871   1.764   0.000   2.635
 50        0.870   1.762   0.000   2.633
 51        0.870   1.764   0.000   2.634
 52        0.871   1.762   0.000   2.633
 53        0.871   1.763   0.000   2.633
 54        0.871   1.762   0.000   2.633
 55        0.871   1.785   0.000   2.656
 56        0.871   1.780   0.000   2.651
 57        0.871   1.779   0.000   2.651
 58        0.871   1.782   0.000   2.653
 59        0.871   1.783   0.000   2.653
 60        0.871   1.783   0.000   2.653
 61        0.864   1.702   0.000   2.566
 62        0.860   1.690   0.000   2.550
 63        0.862   1.698   0.000   2.561
 64        0.862   1.699   0.000   2.561
 65        0.862   1.699   0.000   2.561
 66        0.862   1.697   0.000   2.559
 67        1.551   3.563   0.000   5.114
 68        1.555   3.545   0.000   5.100
 69        1.557   3.529   0.000   5.086
 70        1.550   3.554   0.000   5.104
 71        1.550   3.554   0.000   5.104
 72        1.550   3.554   0.000   5.103
 73        1.563   3.597   0.000   5.160
 74        1.566   3.575   0.000   5.140
 75        1.566   3.586   0.000   5.152
 76        1.562   3.600   0.000   5.162
 77        1.562   3.599   0.000   5.161
 78        1.562   3.599   0.000   5.161
 79        1.572   3.569   0.000   5.141
 80        1.572   3.563   0.000   5.135
 81        1.577   3.552   0.000   5.129
 82        1.571   3.560   0.000   5.131
 83        1.571   3.559   0.000   5.131
 84        1.571   3.561   0.000   5.132
 85        1.606   3.241   0.000   4.846
------------------------------------------------
tot       79.533 144.504  42.988 267.025
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.013   0.022   2.509   2.544
  2        0.012   0.022   2.409   2.444
  3        0.010   0.011   2.001   2.022
  4        0.010   0.019   2.493   2.522
  5        0.010   0.019   2.495   2.525
  6        0.010   0.019   2.497   2.527
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.001   0.000  -0.001
 26        0.000   0.001   0.000   0.001
 27        0.001   0.004   0.000   0.004
 28        0.000  -0.003   0.000  -0.003
 29        0.000  -0.001   0.000  -0.000
 30        0.000  -0.004   0.000  -0.004
 31        0.002   0.008   0.000   0.010
 32        0.002   0.014   0.000   0.016
 33        0.002   0.011   0.000   0.013
 34        0.003   0.017   0.000   0.020
 35        0.003   0.016   0.000   0.019
 36        0.003   0.016   0.000   0.019
 37        0.001   0.003   0.000   0.003
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.002
 40        0.000  -0.003   0.000  -0.003
 41        0.000  -0.001   0.000  -0.001
 42        0.000   0.001   0.000   0.002
 43       -0.000  -0.004   0.000  -0.004
 44        0.001   0.011   0.000   0.012
 45        0.000   0.003   0.000   0.003
 46        0.001   0.010   0.000   0.011
 47        0.001   0.009   0.000   0.009
 48        0.000   0.009   0.000   0.010
 49        0.000  -0.002   0.000  -0.002
 50        0.000  -0.001   0.000  -0.000
 51        0.000   0.002   0.000   0.002
 52       -0.000  -0.004   0.000  -0.004
 53        0.000  -0.002   0.000  -0.002
 54       -0.000  -0.005   0.000  -0.005
 55        0.002   0.013   0.000   0.015
 56        0.001   0.006   0.000   0.007
 57        0.001   0.001   0.000   0.002
 58        0.002   0.012   0.000   0.013
 59        0.002   0.012   0.000   0.013
 60        0.002   0.013   0.000   0.014
 61        0.001  -0.001   0.000  -0.000
 62        0.001   0.002   0.000   0.003
 63        0.000   0.001   0.000   0.001
 64        0.000  -0.003   0.000  -0.002
 65        0.000  -0.003   0.000  -0.002
 66        0.000  -0.003   0.000  -0.002
 67        0.013   0.127   0.000   0.140
 68        0.013   0.078   0.000   0.091
 69        0.011   0.081   0.000   0.092
 70        0.014   0.124   0.000   0.138
 71        0.014   0.128   0.000   0.142
 72        0.014   0.127   0.000   0.141
 73        0.014   0.103   0.000   0.117
 74        0.009   0.028   0.000   0.037
 75        0.015   0.110   0.000   0.125
 76        0.015   0.108   0.000   0.122
 77        0.015   0.107   0.000   0.122
 78        0.015   0.107   0.000   0.122
 79        0.005   0.059   0.000   0.063
 80        0.004   0.060   0.000   0.065
 81        0.006   0.067   0.000   0.073
 82        0.004   0.054   0.000   0.059
 83        0.004   0.055   0.000   0.059
 84        0.004   0.056   0.000   0.060
 85        0.008   0.648   0.000   0.656
------------------------------------------------
tot        0.298   2.495  14.404  17.198
 
    FORLOC:  cpu time    0.0866: real time    0.0866
    FORNL :  cpu time   10.5224: real time   10.5287
    STRESS:  cpu time   13.9333: real time   13.9437
    FORCOR:  cpu time    0.5542: real time    0.5717
    OFIELD:  cpu time    0.0043: real time    0.0149

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

         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)   -5.83685

 E6    (eV) :    -4.0059
 E8    (eV) :    -1.8309
 % E8        : 31.37
    FORVDW:  cpu time    0.4678: real time    0.9511

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.64287   204.64287   204.64287
  Ewald   54213.34903 -5591.43457 -4350.64848   -87.94310   297.15472   134.51389
  Hartree 57234.71266  1547.12760  2863.68512   -29.02297   360.92588    85.73414
  E(xc)   -1523.15561 -1535.08777 -1535.30927    -0.26420    -0.37123     0.09924
  Local  ************  -796.96402 -3361.65775   108.82660  -670.54213  -214.62684
  n-local  -705.04812  -683.30847  -683.14151    -1.87890    -3.62186     1.13025
  augment  1056.28392  1063.10495  1064.52689     4.65299     6.81519    -1.96928
  Kinetic  5612.99182  5791.27528  5797.15540     6.31492    10.05551    -5.21494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.12923    -3.28675    -3.30128    -0.02272    -0.01242    -0.01978
  -------------------------------------------------------------------------------------
  Total       0.56469    -3.93089    -4.04799     0.66261     0.40366    -0.35332
  in kB       0.32111    -2.23525    -2.30185     0.37679     0.22954    -0.20091
  external pressure =       -1.41 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
 -----------------------------------------------------------------------------------------------
   -.497E+02 -.571E+03 -.470E+01   0.487E+02 0.569E+03 0.438E+01   0.107E+01 0.155E+01 0.377E+00
   -.407E+02 0.208E+03 0.520E+03   0.399E+02 -.208E+03 -.518E+03   0.853E+00 0.174E+00 -.217E+01
   0.677E+02 0.196E+03 -.328E+03   -.683E+02 -.197E+03 0.330E+03   0.111E+00 0.184E+01 -.166E+01
   0.272E+02 -.516E+03 0.301E+02   -.261E+02 0.514E+03 -.295E+02   -.115E+01 0.165E+01 -.651E+00
   0.268E+02 0.232E+03 -.470E+03   -.257E+02 -.232E+03 0.468E+03   -.114E+01 -.231E+00 0.184E+01
   0.276E+02 0.291E+03 0.427E+03   -.264E+02 -.290E+03 -.426E+03   -.121E+01 -.142E+01 -.105E+01
   -.546E+02 0.263E+02 -.487E+02   0.602E+02 -.279E+02 0.492E+02   -.561E+01 0.168E+01 -.522E+00
   -.554E+02 -.561E+02 -.200E+01   0.610E+02 0.574E+02 0.317E+01   -.561E+01 -.133E+01 -.115E+01
   -.561E+02 0.259E+02 0.511E+02   0.617E+02 -.256E+02 -.528E+02   -.562E+01 -.301E+00 0.170E+01
   0.556E+02 0.294E+02 0.400E+02   -.612E+02 -.310E+02 -.405E+02   0.561E+01 0.165E+01 0.563E+00
   0.558E+02 -.508E+02 0.595E+01   -.614E+02 0.521E+02 -.710E+01   0.560E+01 -.132E+01 0.115E+01
   0.557E+02 0.208E+02 -.470E+02   -.613E+02 -.205E+02 0.487E+02   0.559E+01 -.310E+00 -.173E+01
   0.382E+02 -.110E+02 0.648E+02   -.415E+02 0.141E+02 -.684E+02   0.332E+01 -.311E+01 0.356E+01
   0.382E+02 0.627E+02 -.215E+02   -.415E+02 -.673E+02 0.206E+02   0.335E+01 0.461E+01 0.909E+00
   0.382E+02 -.481E+02 -.442E+02   -.416E+02 0.494E+02 0.487E+02   0.339E+01 -.126E+01 -.448E+01
   -.383E+02 -.699E+01 -.604E+02   0.416E+02 0.101E+02 0.640E+02   -.334E+01 -.312E+01 -.352E+01
   -.383E+02 0.577E+02 0.242E+02   0.417E+02 -.623E+02 -.233E+02   -.337E+01 0.458E+01 -.937E+00
   -.379E+02 -.505E+02 0.354E+02   0.412E+02 0.520E+02 -.399E+02   -.334E+01 -.149E+01 0.448E+01
   0.532E+02 -.699E+01 0.741E+02   -.588E+02 0.544E+01 -.748E+02   0.557E+01 0.155E+01 0.735E+00
   0.535E+02 0.683E+02 -.297E+02   -.591E+02 -.682E+02 0.314E+02   0.558E+01 -.140E+00 -.178E+01
   0.536E+02 -.649E+02 -.450E+02   -.592E+02 0.663E+02 0.440E+02   0.562E+01 -.131E+01 0.992E+00
   -.533E+02 -.341E+01 -.690E+02   0.589E+02 0.189E+01 0.697E+02   -.558E+01 0.152E+01 -.701E+00
   -.533E+02 0.630E+02 0.322E+02   0.589E+02 -.628E+02 -.339E+02   -.557E+01 -.176E+00 0.172E+01
   -.533E+02 -.582E+02 0.367E+02   0.588E+02 0.596E+02 -.357E+02   -.559E+01 -.135E+01 -.947E+00
   0.221E+01 -.188E+03 0.207E+03   -.191E+00 0.193E+03 -.209E+03   -.201E+01 -.509E+01 0.260E+01
   0.128E+02 0.273E+03 0.856E+02   -.109E+02 -.278E+03 -.885E+02   -.196E+01 0.485E+01 0.287E+01
   -.803E+01 -.133E+03 -.267E+03   0.983E+01 0.132E+03 0.272E+03   -.180E+01 0.799E+00 -.549E+01
   -.409E+01 -.170E+03 -.192E+03   0.218E+01 0.175E+03 0.194E+03   0.190E+01 -.490E+01 -.253E+01
   -.363E+01 0.255E+03 -.513E+02   0.174E+01 -.259E+03 0.543E+02   0.188E+01 0.464E+01 -.300E+01
   -.434E+01 -.820E+02 0.240E+03   0.241E+01 0.818E+02 -.246E+03   0.192E+01 0.219E+00 0.558E+01
   -.335E+02 -.497E+02 -.219E+03   0.330E+02 0.497E+02 0.220E+03   0.518E+00 -.334E-01 -.871E+00
   -.248E+02 -.184E+03 0.121E+03   0.246E+02 0.184E+03 -.122E+03   0.275E+00 -.737E+00 0.572E+00
   -.244E+02 0.198E+03 0.124E+03   0.240E+02 -.198E+03 -.124E+03   0.423E+00 0.916E+00 0.327E+00
   0.232E+02 -.132E+02 0.196E+03   -.227E+02 0.133E+02 -.198E+03   -.501E+00 -.120E+00 0.110E+01
   0.235E+02 -.167E+03 -.110E+03   -.230E+02 0.168E+03 0.111E+03   -.501E+00 -.838E+00 -.622E+00
   0.245E+02 0.182E+03 -.893E+02   -.240E+02 -.183E+03 0.897E+02   -.495E+00 0.965E+00 -.400E+00
   -.101E+03 0.376E+01 -.168E+03   0.103E+03 -.416E+01 0.169E+03   -.157E+01 0.398E+00 -.697E+00
   -.994E+02 -.153E+03 0.618E+02   0.101E+03 0.153E+03 -.619E+02   -.155E+01 -.887E+00 0.393E-01
   -.101E+03 0.132E+03 0.111E+03   0.103E+03 -.132E+03 -.112E+03   -.154E+01 0.535E+00 0.658E+00
   0.100E+03 0.219E+02 0.136E+03   -.102E+03 -.223E+02 -.137E+03   0.148E+01 0.369E+00 0.854E+00
   0.101E+03 -.134E+03 -.472E+02   -.102E+03 0.134E+03 0.473E+02   0.145E+01 -.880E+00 -.753E-01
   0.100E+03 0.111E+03 -.926E+02   -.102E+03 -.111E+03 0.934E+02   0.143E+01 0.513E+00 -.733E+00
   -.477E+01 -.494E+02 -.965E+02   0.478E+01 0.493E+02 0.967E+02   -.101E-01 0.616E-01 -.204E+00
   -.618E+01 -.558E+02 0.788E+02   0.634E+01 0.561E+02 -.789E+02   -.154E+00 -.314E+00 0.138E+00
   -.330E+01 0.100E+03 0.156E+02   0.337E+01 -.101E+03 -.157E+02   -.751E-01 0.289E+00 0.167E+00
   0.454E+01 -.432E+02 0.619E+02   -.467E+01 0.432E+02 -.623E+02   0.127E+00 0.462E-01 0.442E+00
   0.452E+01 -.375E+02 -.655E+02   -.460E+01 0.378E+02 0.656E+02   0.821E-01 -.266E+00 -.154E+00
   0.345E+01 0.802E+02 -.187E+01   -.351E+01 -.804E+02 0.207E+01   0.631E-01 0.239E+00 -.186E+00
   0.936E+02 -.700E+02 0.181E+03   -.940E+02 0.706E+02 -.182E+03   0.347E+00 -.599E+00 0.620E+00
   0.953E+02 0.195E+03 -.221E+02   -.957E+02 -.196E+03 0.220E+02   0.411E+00 0.809E+00 0.158E+00
   0.930E+02 -.126E+03 -.161E+03   -.934E+02 0.126E+03 0.162E+03   0.455E+00 -.107E+00 -.676E+00
   -.943E+02 -.537E+02 -.164E+03   0.947E+02 0.543E+02 0.165E+03   -.405E+00 -.562E+00 -.558E+00
   -.947E+02 0.175E+03 0.357E+02   0.951E+02 -.176E+03 -.355E+02   -.373E+00 0.724E+00 -.181E+00
   -.933E+02 -.120E+03 0.125E+03   0.937E+02 0.121E+03 -.126E+03   -.386E+00 -.213E+00 0.829E+00
   0.119E+03 -.871E+02 0.217E+03   -.121E+03 0.869E+02 -.217E+03   0.173E+01 0.154E+00 0.433E+00
   0.122E+03 0.235E+03 -.241E+02   -.124E+03 -.236E+03 0.248E+02   0.172E+01 0.406E+00 -.685E+00
   0.116E+03 -.167E+03 -.193E+03   -.118E+03 0.167E+03 0.193E+03   0.182E+01 -.373E+00 0.119E+00
   -.119E+03 -.712E+02 -.199E+03   0.121E+03 0.710E+02 0.199E+03   -.169E+01 0.247E+00 -.391E+00
   -.119E+03 0.213E+03 0.391E+02   0.121E+03 -.214E+03 -.396E+02   -.168E+01 0.206E+00 0.434E+00
   -.119E+03 -.139E+03 0.158E+03   0.121E+03 0.139E+03 -.158E+03   -.168E+01 -.437E+00 0.414E-01
   0.327E+02 -.136E+02 -.289E+03   -.357E+02 0.153E+02 0.294E+03   0.296E+01 -.174E+01 -.501E+01
   0.474E+02 -.276E+03 0.132E+03   -.507E+02 0.279E+03 -.136E+03   0.332E+01 -.342E+01 0.372E+01
   0.268E+02 0.240E+03 0.204E+03   -.299E+02 -.245E+03 -.204E+03   0.313E+01 0.539E+01 0.852E+00
   -.333E+02 0.208E+02 0.286E+03   0.363E+02 -.194E+02 -.292E+03   -.300E+01 -.144E+01 0.553E+01
   -.332E+02 -.261E+03 -.127E+03   0.362E+02 0.265E+03 0.131E+03   -.298E+01 -.405E+01 -.396E+01
   -.333E+02 0.243E+03 -.163E+03   0.362E+02 -.248E+03 0.165E+03   -.299E+01 0.545E+01 -.153E+01
   0.491E+02 -.181E+03 0.395E+03   -.648E+02 0.157E+03 -.390E+03   0.158E+02 0.249E+02 -.539E+01
   0.926E+02 0.394E+03 0.229E+02   -.109E+03 -.376E+03 -.489E+01   0.163E+02 -.184E+02 -.180E+02
   0.685E+02 -.385E+03 -.309E+03   -.880E+02 0.397E+03 0.284E+03   0.195E+02 -.123E+02 0.243E+02
   -.648E+02 -.152E+03 -.375E+03   0.813E+02 0.126E+03 0.369E+03   -.166E+02 0.252E+02 0.534E+01
   -.637E+02 0.403E+03 0.538E+02   0.801E+02 -.386E+03 -.730E+02   -.164E+02 -.173E+02 0.192E+02
   -.642E+02 -.244E+03 0.317E+03   0.807E+02 0.252E+03 -.293E+03   -.165E+02 -.765E+01 -.243E+02
   0.230E+02 0.842E+02 -.195E+03   -.394E+02 -.916E+02 0.167E+03   0.165E+02 0.739E+01 0.283E+02
   0.499E+02 -.220E+03 0.520E+02   -.648E+02 0.194E+03 -.348E+02   0.149E+02 0.263E+02 -.172E+02
   0.356E+02 0.885E+02 0.274E+03   -.522E+02 -.600E+02 -.264E+03   0.166E+02 -.285E+02 -.937E+01
   -.305E+02 0.334E+02 0.203E+03   0.452E+02 -.333E+02 -.174E+03   -.147E+02 -.831E-01 -.288E+02
   -.306E+02 -.192E+03 -.780E+02   0.453E+02 0.167E+03 0.637E+02   -.147E+02 0.253E+02 0.142E+02
   -.297E+02 0.165E+03 -.133E+03   0.442E+02 -.140E+03 0.119E+03   -.146E+02 -.250E+02 0.145E+02
   -.115E+03 -.566E+03 0.892E+02   0.153E+03 0.589E+03 -.895E+02   -.377E+02 -.232E+02 0.260E+00
   -.130E+03 0.333E+03 0.462E+03   0.168E+03 -.344E+03 -.480E+03   -.383E+02 0.118E+02 0.185E+02
   -.911E+02 0.788E+02 -.493E+03   0.133E+03 -.851E+02 0.512E+03   -.414E+02 0.627E+01 -.187E+02
   0.124E+03 -.532E+03 -.530E+02   -.162E+03 0.554E+03 0.509E+02   0.384E+02 -.221E+02 0.210E+01
   0.124E+03 0.315E+03 -.432E+03   -.163E+03 -.325E+03 0.452E+03   0.385E+02 0.936E+01 -.200E+02
   0.123E+03 0.219E+03 0.483E+03   -.162E+03 -.232E+03 -.501E+03   0.384E+02 0.128E+02 0.182E+02
   -.111E+03 0.666E+03 -.515E+03   0.121E+03 -.684E+03 0.529E+03   -.980E+01 0.180E+02 -.141E+02
 -----------------------------------------------------------------------------------------------
   0.732E+01 -.179E+02 0.142E+02   -.142E-13 0.227E-12 0.114E-12   -.732E+01 0.179E+02 -.142E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.71952      1.00801     12.65141         0.005861     -0.002658     -0.002648
      1.17325     -0.53101     11.80484         0.003586     -0.001173     -0.000341
      3.56804     -0.63601     13.59366         0.013261      0.002234     -0.011557
      1.05383     11.91915      6.35034        -0.006985     -0.003446      0.002272
      5.56517     10.45214      7.16778        -0.007509     -0.005244     -0.001707
      3.30387     10.48271      5.48717        -0.008707     -0.001634     -0.002600
      1.50883      0.02064     17.28695         0.002919     -0.002967      0.002322
      3.81243      4.02878     10.43274         0.000434      0.007286      0.010200
      6.03875     -4.00241     10.30102        -0.000562     -0.000885     -0.011835
      5.19741     10.91623      1.67219        -0.002404      0.002776     -0.004229
      2.95520     15.02651      8.61796        -0.005087     -0.000220      0.001903
      0.71951      6.92840      8.73680         0.005484      0.000162      0.005596
      0.00936      4.81426      8.56661         0.003043     -0.002147      0.002233
      2.22351     -5.98456     10.55675         0.001341      0.003291      0.011208
      4.44529      1.13666     18.91563         0.003205      0.005000     -0.009961
      0.00283     15.81751     10.45827        -0.004872     -0.005556     -0.004483
      4.54201      4.95666      8.48900         0.000271      0.004651      0.004197
      2.24273     12.11215      0.06055        -0.002024      0.003776      0.005773
      5.82223      2.83172      9.71661         0.010957     -0.003321      0.002831
      1.28900     -4.00077     11.71501         0.007378      0.004496      0.008026
      3.51430      1.21048     16.61788         0.014382      0.005892     -0.007927
      0.95010     13.83613      9.31177        -0.013668     -0.003681     -0.000131
      5.46946      6.93928      7.32692        -0.006091      0.000667     -0.000466
      3.19807     12.09598      2.34508        -0.011108     -0.000056      0.005591
      0.88889      2.29369     10.69386         0.005242      0.003830      0.005576
      3.11684     -2.87798     11.66727         0.010062      0.004914     -0.004583
      5.35903      0.71022     15.64631         0.008440      0.001289     -0.002294
      5.88217     13.27528      8.34996        -0.008504     -0.003915      0.006837
      3.63255      8.04495      7.33525        -0.010710     -0.003380      0.000334
      1.36614     11.54288      3.31505        -0.009945     -0.000505      0.001472
      6.72671      0.36273     15.86602         0.007512     -0.003526     -0.003833
      2.25456      2.63827     10.88717         0.002361      0.002038      0.008259
      4.48601     -2.90539     11.26383         0.004602      0.007458     -0.004601
      6.75730     11.21364      3.09576        -0.005511      0.000839      0.000400
      4.50884     13.63413      8.17148        -0.006126     -0.003550     -0.000520
      2.26097      8.01498      7.73995        -0.004960     -0.000088      0.003670
      0.46730      0.32043     17.17379         0.005319     -0.000743      0.002698
      2.77057      3.77635     10.23682         0.006781      0.007540      0.006537
      4.99584     -4.04116     10.61449         0.003632      0.003977     -0.008707
      6.24076     11.20960      1.78828        -0.011184      0.000890     -0.002793
      3.99759     14.77537      8.81467        -0.010386     -0.003871      0.002712
      1.76138      6.88780      8.41769        -0.005435     -0.002566      0.007759
      6.44689      0.59014     18.29826        -0.000527      0.002941     -0.007207
      1.99261      4.58785      9.40325         0.002592      0.000471      0.009203
      4.21172     -5.16139     10.32771        -0.004618      0.000538      0.003123
      0.25057     11.52605      0.66947        -0.000895      0.001613      0.004839
      4.77697     15.58779      9.64177         0.001419     -0.006537     -0.004642
      2.55027      5.77200      8.71403         0.004772      0.009027      0.003324
      0.63799      4.22398      9.23450         0.003232      0.003154      0.002459
      2.85881     -5.11552     10.73333         0.001075     -0.002407      0.004395
      5.08828      0.90245     18.06604         0.001378      0.007258     -0.003209
      6.13416     15.22465      9.79774        -0.005837     -0.002444      0.004329
      3.90221      5.82144      8.30702        -0.001011     -0.002738      0.005462
      1.60985     11.83601      0.90480        -0.006145      0.002974     -0.003102
      0.09863      3.11502      9.86338        -0.000862     -0.007783      0.002932
      2.32843     -4.01486     11.38865        -0.004756      0.004253      0.006118
      4.56087      0.95862     16.78641         0.002026      0.006758     -0.006779
      6.67095     14.11224      9.17033         0.000068     -0.005346      0.001283
      4.42772      6.91990      7.64604         0.005703      0.005469     -0.002486
      2.15174     11.83963      2.17983         0.001194      0.004342      0.007415
      0.88437     -0.00285     14.76969         0.008987     -0.012680     -0.001429
      3.16229      1.85704     11.75935         0.007120      0.002734      0.007238
      5.40081     -1.77265     11.47607         0.003718      0.002818     -0.016317
      5.84673     10.86330      4.19693        -0.006778     -0.002743     -0.002894
      3.59502     12.85366      7.32156        -0.010412     -0.003526      0.001091
      1.34172      9.13846      7.48767        -0.005835     -0.001670      0.003598
      0.32338      1.20468     11.24016         0.007366     -0.001916      0.002850
      2.54539     -1.83990     12.30722         0.009010      0.001815     -0.006168
      4.79606      0.86023     14.43482         0.008370      0.005778     -0.007442
      6.45485     12.18539      7.81179        -0.009673     -0.006078      0.001327
      4.19969      9.05961      6.66089        -0.002763      0.001932     -0.005050
      1.94165     11.61063      4.52829        -0.010544     -0.001485      0.003414
      0.37946     -0.11591     13.58177         0.003717     -0.015673      0.000024
      2.71813      0.78974     12.35413        -0.000286      0.003100      0.008853
      4.92268     -0.70113     12.02513         0.000980      0.008873     -0.023758
      6.31634     10.92509      5.40148        -0.006585     -0.007369     -0.003159
      4.06167     11.77602      6.77835        -0.002537     -0.000750      0.000366
      1.80650     10.15168      6.82968        -0.005269      0.000738      0.003558
      4.36443      2.24697     11.89630         0.007579      0.004899      0.002034
      6.61558     -1.83576     11.10126         0.004507      0.001567     -0.001440
      2.10648     -0.21855     15.00848         0.006919     -0.014240      0.000388
      2.39023     13.21580      7.12206        -0.007356     -0.003921      0.001433
      0.13609      9.12669      7.89785        -0.001776     -0.001483      0.003428
      4.64163     10.51133      3.98402        -0.008822     -0.002502     -0.001723
      4.24098     -1.82520     14.48053         0.027261      0.002369     -0.020868
 -----------------------------------------------------------------------------------
    total drift:                               -0.001815      0.000358     -0.001350


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -617.26497788 eV

  energy  without entropy=     -617.26497788  energy(sigma->0) =     -617.26497788
 


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


    POTLOK:  cpu time    0.4952: real time    0.4972


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


 stress matrix after NEB project (eV)
      0.56469      0.66261     -0.35332
      0.66261     -3.93089      0.40366
     -0.35332      0.40366     -4.04799
  FORCES: max atom, RMS     0.034413    0.010652
  FORCE total and by dimension    0.098204    0.027261
  Stress total and by dimension    5.797470    4.047994
 writing wavefunctions
     LOOP+:  cpu time   88.3955: real time   89.3055
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.320   0.414   7.150   7.884
  2        0.311   0.397   7.173   7.881
  3        0.396   0.567   7.199   8.162
  4        0.306   0.389   7.156   7.850
  5        0.305   0.388   7.156   7.849
  6        0.307   0.391   7.155   7.852
  7        0.642   0.048   0.000   0.690
  8        0.642   0.048   0.000   0.690
  9        0.642   0.048   0.000   0.690
 10        0.642   0.048   0.000   0.690
 11        0.642   0.048   0.000   0.690
 12        0.642   0.047   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        0.640   0.047   0.000   0.687
 22        0.641   0.047   0.000   0.687
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.856   1.718   0.000   2.574
 26        0.854   1.712   0.000   2.565
 27        0.854   1.709   0.000   2.563
 28        0.853   1.708   0.000   2.561
 29        0.853   1.709   0.000   2.562
 30        0.853   1.709   0.000   2.562
 31        0.860   1.782   0.000   2.642
 32        0.859   1.784   0.000   2.642
 33        0.860   1.786   0.000   2.646
 34        0.858   1.787   0.000   2.645
 35        0.858   1.786   0.000   2.644
 36        0.858   1.785   0.000   2.642
 37        0.871   1.767   0.000   2.638
 38        0.870   1.762   0.000   2.631
 39        0.871   1.767   0.000   2.639
 40        0.871   1.765   0.000   2.635
 41        0.871   1.765   0.000   2.635
 42        0.870   1.763   0.000   2.634
 43        0.859   1.772   0.000   2.632
 44        0.859   1.771   0.000   2.630
 45        0.860   1.772   0.000   2.632
 46        0.859   1.773   0.000   2.632
 47        0.859   1.775   0.000   2.634
 48        0.858   1.773   0.000   2.632
 49        0.871   1.764   0.000   2.635
 50        0.870   1.762   0.000   2.633
 51        0.870   1.764   0.000   2.634
 52        0.871   1.762   0.000   2.633
 53        0.871   1.763   0.000   2.633
 54        0.871   1.762   0.000   2.633
 55        0.871   1.785   0.000   2.656
 56        0.871   1.780   0.000   2.651
 57        0.871   1.779   0.000   2.651
 58        0.871   1.782   0.000   2.653
 59        0.871   1.783   0.000   2.653
 60        0.871   1.783   0.000   2.653
 61        0.864   1.702   0.000   2.566
 62        0.860   1.690   0.000   2.550
 63        0.862   1.698   0.000   2.561
 64        0.862   1.699   0.000   2.561
 65        0.862   1.699   0.000   2.561
 66        0.862   1.697   0.000   2.559
 67        1.551   3.563   0.000   5.114
 68        1.555   3.545   0.000   5.100
 69        1.557   3.529   0.000   5.086
 70        1.550   3.554   0.000   5.104
 71        1.550   3.554   0.000   5.104
 72        1.550   3.554   0.000   5.103
 73        1.563   3.597   0.000   5.160
 74        1.566   3.575   0.000   5.140
 75        1.566   3.586   0.000   5.152
 76        1.562   3.600   0.000   5.162
 77        1.562   3.599   0.000   5.161
 78        1.562   3.599   0.000   5.161
 79        1.572   3.569   0.000   5.141
 80        1.572   3.563   0.000   5.135
 81        1.577   3.552   0.000   5.129
 82        1.571   3.560   0.000   5.131
 83        1.571   3.559   0.000   5.131
 84        1.571   3.561   0.000   5.132
 85        1.606   3.241   0.000   4.846
------------------------------------------------
tot       79.533 144.504  42.988 267.025
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.013   0.022   2.509   2.544
  2        0.012   0.022   2.409   2.444
  3        0.010   0.011   2.001   2.022
  4        0.010   0.019   2.493   2.522
  5        0.010   0.019   2.495   2.525
  6        0.010   0.019   2.497   2.527
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000  -0.000   0.000   0.000
 14        0.000  -0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.001   0.000  -0.001
 26        0.000   0.001   0.000   0.001
 27        0.001   0.004   0.000   0.004
 28        0.000  -0.003   0.000  -0.003
 29        0.000  -0.001   0.000  -0.000
 30        0.000  -0.004   0.000  -0.004
 31        0.002   0.008   0.000   0.010
 32        0.002   0.014   0.000   0.016
 33        0.002   0.011   0.000   0.013
 34        0.003   0.017   0.000   0.020
 35        0.003   0.016   0.000   0.019
 36        0.003   0.016   0.000   0.019
 37        0.001   0.003   0.000   0.003
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.002
 40        0.000  -0.003   0.000  -0.003
 41        0.000  -0.001   0.000  -0.001
 42        0.000   0.001   0.000   0.002
 43       -0.000  -0.004   0.000  -0.004
 44        0.001   0.011   0.000   0.012
 45        0.000   0.003   0.000   0.003
 46        0.001   0.010   0.000   0.011
 47        0.001   0.009   0.000   0.009
 48        0.000   0.009   0.000   0.010
 49        0.000  -0.002   0.000  -0.002
 50        0.000  -0.001   0.000  -0.000
 51        0.000   0.002   0.000   0.002
 52       -0.000  -0.004   0.000  -0.004
 53        0.000  -0.002   0.000  -0.002
 54       -0.000  -0.005   0.000  -0.005
 55        0.002   0.013   0.000   0.015
 56        0.001   0.006   0.000   0.007
 57        0.001   0.001   0.000   0.002
 58        0.002   0.012   0.000   0.013
 59        0.002   0.012   0.000   0.013
 60        0.002   0.013   0.000   0.014
 61        0.001  -0.001   0.000  -0.000
 62        0.001   0.002   0.000   0.003
 63        0.000   0.001   0.000   0.001
 64        0.000  -0.003   0.000  -0.002
 65        0.000  -0.003   0.000  -0.002
 66        0.000  -0.003   0.000  -0.002
 67        0.013   0.127   0.000   0.140
 68        0.013   0.078   0.000   0.091
 69        0.011   0.081   0.000   0.092
 70        0.014   0.124   0.000   0.138
 71        0.014   0.128   0.000   0.142
 72        0.014   0.127   0.000   0.141
 73        0.014   0.103   0.000   0.117
 74        0.009   0.028   0.000   0.037
 75        0.015   0.110   0.000   0.125
 76        0.015   0.108   0.000   0.122
 77        0.015   0.107   0.000   0.122
 78        0.015   0.107   0.000   0.122
 79        0.005   0.059   0.000   0.063
 80        0.004   0.060   0.000   0.065
 81        0.006   0.067   0.000   0.073
 82        0.004   0.054   0.000   0.059
 83        0.004   0.055   0.000   0.059
 84        0.004   0.056   0.000   0.060
 85        0.008   0.648   0.000   0.656
------------------------------------------------
tot        0.298   2.495  14.404  17.198
 

 total amount of memory used by VASP on root node   180574. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16811. kBytes
   fftplans  :      10706. kBytes
   grid      :      30836. kBytes
   one-center:        217. kBytes
   wavefun   :      92004. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      153.314
                            User time (sec):      150.811
                          System time (sec):        2.503
                         Elapsed time (sec):      156.406
  
                   Maximum memory used (kb):      311904.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96627
                          Major page faults:            5
                 Voluntary context switches:        36289
