 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.29  20:15:16
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Co 02Aug2007                  :
 energy of atom  1       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Co  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.840  0.377  0.666-  75 1.97  67 2.01  79 2.01  73 2.04  69 2.05   2 2.81   3 2.81
   2  0.174  0.289  0.623-  73 1.97  68 2.01  80 2.01  74 2.04  67 2.05   1 2.81   3 2.81
   3  0.507  0.334  0.711-  74 1.97  69 2.01  81 2.01  75 2.04  68 2.05   2 2.81   1 2.81
   4  0.160  0.711  0.334-  78 1.97  70 2.01  82 2.01  76 2.04  72 2.05   5 2.81   6 2.81
   5  0.826  0.666  0.377-  76 1.97  71 2.01  83 2.01  77 2.04  70 2.05   6 2.81   4 2.81
   6  0.493  0.623  0.289-  77 1.97  72 2.01  84 2.01  78 2.04  71 2.05   5 2.81   4 2.81
   7  0.227  0.454  0.911-  37 1.09
   8  0.561  0.457  0.546-  38 1.09
   9  0.894  0.089  0.543-  39 1.09
  10  0.773  0.543  0.089-  40 1.09
  11  0.439  0.911  0.454-  41 1.09
  12  0.106  0.546  0.457-  42 1.09
  13  0.997  0.446  0.450-  49 1.09
  14  0.330  0.003  0.554-  50 1.09
  15  0.664  0.550  0.997-  51 1.09
  16  0.003  0.997  0.550-  52 1.09
  17  0.670  0.450  0.446-  53 1.09
  18  0.336  0.554  0.003-  54 1.09
  19  0.855  0.387  0.510-  55 1.09
  20  0.189  0.124  0.613-  56 1.09
  21  0.522  0.490  0.876-  57 1.09
  22  0.145  0.876  0.490-  58 1.09
  23  0.811  0.510  0.387-  59 1.09
  24  0.478  0.613  0.124-  60 1.09
  25  0.127  0.386  0.561-  67 1.34  55 1.41  32 1.43
  26  0.460  0.175  0.614-  68 1.34  56 1.41  33 1.43
  27  0.793  0.439  0.825-  69 1.34  57 1.41  31 1.43
  28  0.873  0.825  0.439-  70 1.34  58 1.41  35 1.43
  29  0.540  0.561  0.386-  71 1.34  59 1.41  36 1.43
  30  0.207  0.614  0.175-  72 1.34  60 1.41  34 1.43
  31  0.997  0.430  0.837-  37 1.40  27 1.43  61 1.47
  32  0.330  0.406  0.570-  38 1.40  25 1.43  62 1.47
  33  0.663  0.163  0.594-  39 1.40  26 1.43  63 1.47
  34  0.003  0.594  0.163-  40 1.40  30 1.43  64 1.47
  35  0.670  0.837  0.430-  41 1.40  28 1.43  65 1.47
  36  0.337  0.570  0.406-  42 1.40  29 1.43  66 1.47
  37  0.073  0.464  0.905-   7 1.09  43 1.39  31 1.40
  38  0.406  0.441  0.536-   8 1.09  44 1.39  32 1.40
  39  0.740  0.095  0.559-   9 1.09  45 1.39  33 1.40
  40  0.927  0.559  0.095-  10 1.09  46 1.39  34 1.40
  41  0.594  0.905  0.464-  11 1.09  47 1.39  35 1.40
  42  0.260  0.536  0.441-  12 1.09  48 1.39  36 1.40
  43  0.958  0.508  0.964-  37 1.39  51 1.41  46 1.47
  44  0.291  0.457  0.492-  38 1.39  49 1.41  48 1.47
  45  0.625  0.036  0.543-  39 1.39  50 1.41  47 1.47
  46  0.042  0.543  0.036-  40 1.39  54 1.41  43 1.47
  47  0.709  0.964  0.508-  41 1.39  52 1.41  45 1.47
  48  0.375  0.492  0.457-  42 1.39  53 1.41  44 1.47
  49  0.090  0.436  0.484-  13 1.09  55 1.39  44 1.41
  50  0.424  0.048  0.564-  14 1.09  56 1.39  45 1.41
  51  0.757  0.516  0.952-  15 1.09  57 1.39  43 1.41
  52  0.910  0.952  0.516-  16 1.09  58 1.39  47 1.41
  53  0.576  0.484  0.436-  17 1.09  59 1.39  48 1.41
  54  0.243  0.564  0.048-  18 1.09  60 1.39  46 1.41
  55  0.010  0.402  0.518-  19 1.09  49 1.39  25 1.41
  56  0.344  0.115  0.598-  20 1.09  50 1.39  26 1.41
  57  0.677  0.482  0.885-  21 1.09  51 1.39  27 1.41
  58  0.990  0.885  0.482-  22 1.09  52 1.39  28 1.41
  59  0.656  0.518  0.402-  23 1.09  53 1.39  29 1.41
  60  0.323  0.598  0.115-  24 1.09  54 1.39  30 1.41
  61  0.131  0.385  0.779-  81 1.27  73 1.29  31 1.47
  62  0.465  0.394  0.615-  79 1.27  74 1.29  32 1.47
  63  0.798  0.221  0.606-  80 1.27  75 1.29  33 1.47
  64  0.869  0.606  0.221-  84 1.27  76 1.29  34 1.47
  65  0.535  0.779  0.385-  82 1.27  77 1.29  35 1.47
  66  0.202  0.615  0.394-  83 1.27  78 1.29  36 1.47
  67  0.042  0.351  0.589-  25 1.34   1 2.01   2 2.05
  68  0.375  0.239  0.649-  26 1.34   2 2.01   3 2.05
  69  0.708  0.411  0.761-  27 1.34   3 2.01   1 2.05
  70  0.958  0.761  0.411-  28 1.34   4 2.01   5 2.05
  71  0.625  0.589  0.351-  29 1.34   5 2.01   6 2.05
  72  0.292  0.649  0.239-  30 1.34   6 2.01   4 2.05
  73  0.061  0.356  0.716-  61 1.29   2 1.97   1 2.04
  74  0.395  0.360  0.644-  62 1.29   3 1.97   2 2.04
  75  0.728  0.284  0.640-  63 1.29   1 1.97   3 2.04
  76  0.939  0.640  0.284-  64 1.29   5 1.97   4 2.04
  77  0.605  0.716  0.356-  65 1.29   6 1.97   5 2.04
  78  0.272  0.644  0.360-  66 1.29   4 1.97   6 2.04
  79  0.643  0.415  0.625-  62 1.27   1 2.01
  80  0.976  0.210  0.585-  63 1.27   2 2.01
  81  0.310  0.375  0.790-  61 1.27   3 2.01
  82  0.357  0.790  0.375-  65 1.27   4 2.01
  83  0.024  0.625  0.415-  66 1.27   5 2.01
  84  0.690  0.585  0.210-  64 1.27   6 2.01
 

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     0.000000     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
  0.000000  0.000000 -0.036951      2.000000
  0.000001  0.000000 -0.073902      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    230
   number of dos      NEDOS =    301   number of ions     NIONS =     84
   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=  19951
   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  18
 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 =     348.0000    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.               =      33.54       226.35
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.815287  1.540669  9.043690  0.664692
  Thomas-Fermi vector in A             =   1.925347
 
 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           56
 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 :     2817.56
      direct lattice vectors                 reciprocal lattice vectors
    -0.000051478 -0.000010852 -6.765694949     0.000001136  0.000000210 -0.147804476
   -10.964539296-18.991328867 -0.000111175    -0.045602367 -0.026327334  0.000000389
   -10.963950925 18.990989166 -0.000057328    -0.045603183  0.026328747  0.000000305

  length of vectors
     6.765694949 21.929242899 21.928654528     0.147804476  0.052656475  0.052657888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2817.56
      direct lattice vectors                 reciprocal lattice vectors
    -0.000051478 -0.000010852 -6.765694949     0.000001136  0.000000210 -0.147804476
   -10.964539296-18.991328867 -0.000111175    -0.045602367 -0.026327334  0.000000389
   -10.963950925 18.990989166 -0.000057328    -0.045603183  0.026328747  0.000000305

  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
   0.00000028  0.00000005 -0.03695112       0.500
   0.00000057  0.00000010 -0.07390224       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) 
   0.84048423  0.37719047  0.66585459
   0.17380804  0.28866586  0.62280221
   0.50713964  0.33414064  0.71132895
   0.15951824  0.71133372  0.33414554
   0.82618628  0.66586030  0.37719578
   0.49286500  0.62280802  0.28867255
   0.22729923  0.45417914  0.91146005
   0.56068266  0.45728964  0.54582065
   0.89401002  0.08852937  0.54270949
   0.77269735  0.54271733  0.08853786
   0.43931372  0.91147081  0.45418206
   0.10599400  0.54581952  0.45728999
   0.99706603  0.44616165  0.44951968
   0.33040181  0.00336179  0.55383890
   0.66371034  0.55048107  0.99665026
   0.00293505  0.99664267  0.55047785
   0.66960223  0.44951912  0.44616174
   0.33628596  0.55383387  0.00335184
   0.85549346  0.38666040  0.51044125
   0.18884403  0.12378526  0.61333291
   0.52214375  0.48955481  0.87621882
   0.14450467  0.87621677  0.48955704
   0.81116295  0.51044667  0.38666861
   0.47784814  0.61333409  0.12378473
   0.12679333  0.38586435  0.56063263
   0.46009691  0.17476575  0.61412172
   0.79342387  0.43935731  0.82522704
   0.87320713  0.82523132  0.43936568
   0.53990692  0.56063908  0.38587759
   0.20657179  0.61412692  0.17477281
   0.99659004  0.43030815  0.83667176
   0.32995756  0.40635881  0.56968477
   0.66326931  0.16332292  0.59362134
   0.00340610  0.59363270  0.16332714
   0.67004090  0.83667461  0.43031512
   0.33673605  0.56969921  0.40637844
   0.07292768  0.46435331  0.90542873
   0.40629385  0.44107696  0.53564572
   0.73962505  0.09457040  0.55891905
   0.92706847  0.55892258  0.09457025
   0.59370438  0.90543236  0.46435549
   0.26037904  0.53564974  0.44108041
   0.95784518  0.50767902  0.96420936
   0.29118827  0.45652960  0.49231963
   0.62452193  0.03579411  0.54346850
   0.04215347  0.54346847  0.03579060
   0.70881169  0.96421078  0.50767981
   0.37547940  0.49232247  0.45653083
   0.09041994  0.43630193  0.48423198
   0.42376022  0.04792928  0.56369604
   0.75706903  0.51576862  0.95207520
   0.90958204  0.95206958  0.51576652
   0.57624253  0.48422993  0.43630461
   0.24292768  0.56369279  0.04792577
   0.01028802  0.40247034  0.51751578
   0.34361924  0.11504276  0.59752014
   0.67693351  0.48247957  0.88495735
   0.98971414  0.88495346  0.48248319
   0.65638333  0.51751799  0.40247990
   0.32306023  0.59751924  0.11504340
   0.13127735  0.38526302  0.77893195
   0.46463830  0.39367078  0.61473345
   0.79794917  0.22106611  0.60632165
   0.86872228  0.60632813  0.22106781
   0.53535688  0.77893757  0.38526721
   0.20205450  0.61474398  0.39367972
   0.04188147  0.35074368  0.58934366
   0.37517450  0.23860319  0.64924558
   0.70849199  0.41064579  0.76139356
   0.95811766  0.76139792  0.41065153
   0.62482781  0.58935069  0.35075212
   0.29150503  0.64924820  0.23860628
   0.06130034  0.35569707  0.71560995
   0.39462953  0.35992651  0.64430435
   0.72793138  0.28438168  0.64007113
   0.93870069  0.64008589  0.28438971
   0.60536576  0.71562159  0.35569456
   0.27207667  0.64431335  0.35993384
   0.64294179  0.41513517  0.62476027
   0.97624608  0.20962814  0.58484882
   0.30957396  0.37522986  0.79036942
   0.35705284  0.79037624  0.37524159
   0.02375761  0.62477877  0.41515212
   0.69042766  0.58485670  0.20963065
 
 position of ions in cartesian coordinates  (Angst):
 -11.43616000  5.48188000 -5.68654000
  -9.99347000  6.34548000 -1.17600000
 -11.46270000  7.16306000 -3.43123000
 -11.46301000 -7.16342000 -1.07935000
 -11.43645000 -5.48226000 -5.58982000
  -9.99382000 -6.34578000 -3.33466000
 -14.97308000  8.68406000 -1.53794000
 -10.99835000  1.68113000 -3.79349000
  -6.92097000  8.62529000 -6.04864000
  -6.92141000 -8.62551000 -5.22790000
 -14.97351000 -8.68468000 -2.97239000
 -10.99837000 -1.68145000 -0.71721000
  -9.82052000  0.06361000 -6.74592000
  -6.10914000 10.45410000 -2.23543000
 -16.96303000  8.47300000 -4.49058000
 -16.96314000 -8.47345000 -0.02000000
  -9.82050000 -0.06392000 -4.53040000
  -6.10930000-10.45439000 -2.27527000
  -9.83605000  2.35058000 -5.78808000
  -8.08181000  9.29695000 -1.27771000
 -14.97459000  7.34296000 -3.53277000
 -14.97480000 -7.34335000 -0.97780000
  -9.83627000 -2.35085000 -5.48816000
  -8.08212000 -9.29724000 -3.23305000
 -10.37758000  3.31889000 -0.85792000
  -8.64945000  8.34374000 -3.11293000
 -13.86514000  7.32789000 -5.36816000
 -13.86551000 -7.32826000 -5.90797000
 -10.37792000 -3.31909000 -3.65293000
  -8.64983000 -8.34398000 -1.39768000
 -13.89141000  7.71709000 -6.74272000
 -10.70155000  3.10158000 -2.23247000
  -8.29923000  8.17173000 -4.48753000
  -8.29962000 -8.17213000 -0.02312000
 -13.89174000 -7.71746000 -4.53341000
 -10.70202000 -3.10182000 -2.27834000
 -15.01850000  8.37630000 -0.49351000
 -10.70902000  1.79580000 -2.74894000
  -7.16492000  8.81840000 -5.00412000
  -7.16524000 -8.81871000 -6.27233000
 -15.01885000 -8.37680000 -4.01695000
 -10.70915000 -1.79615000 -1.76173000
 -16.13806000  8.66978000 -6.48060000
 -10.40342000  0.67953000 -1.97017000
  -6.35106000  9.64122000 -4.22536000
  -6.35129000 -9.64149000 -0.28526000
 -16.13834000 -8.67031000 -4.79574000
 -10.40349000 -0.67989000 -2.54046000
 -10.09295000  0.91009000 -0.61183000
  -6.70588000  9.79490000 -2.86707000
 -16.09371000  8.28571000 -5.12221000
 -16.09389000 -8.28616000 -6.15409000
 -10.09301000 -0.91032000 -3.89876000
  -6.70610000 -9.79512000 -1.64364000
 -10.08692000  2.18469000 -0.06968000
  -7.81259000  9.16268000 -2.32487000
 -14.99283000  7.64328000 -4.58003000
 -14.99308000 -7.64362000 -6.69623000
 -10.08715000 -2.18487000 -4.44097000
  -7.81287000 -9.16290000 -2.18580000
 -12.76441000  7.47603000 -0.88827000
 -11.05635000  4.19806000 -3.14368000
  -9.07161000  7.31630000 -5.39874000
  -9.07193000 -7.31669000 -5.87759000
 -12.76477000 -7.47646000 -3.62217000
 -11.05668000 -4.19844000 -1.36713000
 -10.30728000  4.53113000 -0.28343000
  -9.73449000  7.79842000 -2.53838000
 -12.85046000  6.66090000 -4.79353000
 -12.85079000 -6.66129000 -6.48244000
 -10.30762000 -4.53143000 -4.22748000
  -9.73479000 -7.79872000 -1.97232000
 -11.74597000  6.83498000 -0.41482000
 -11.01057000  5.40049000 -2.67002000
 -10.13586000  6.75479000 -4.92503000
 -10.13633000 -6.75525000 -6.35105000
 -11.74631000 -6.83562000 -4.09582000
 -11.01091000 -5.40087000 -1.84088000
 -11.40164000  3.98084000 -4.35003000
  -8.71078000  7.12573000 -6.60504000
 -12.77981000  7.88378000 -2.09457000
 -12.78026000 -7.88409000 -2.41582000
 -11.40212000 -3.98123000 -0.16083000
  -8.71110000 -7.12612000 -4.67130000
 


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


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

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

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

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   134787. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23347. kBytes
   fftplans  :       8080. kBytes
   grid      :      22210. kBytes
   one-center:        279. kBytes
   wavefun   :      50871. kBytes
 
     INWAV:  cpu time    6.2027: real time    6.2129
 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          418 (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    0.0057: real time    0.0063


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


    POTLOK:  cpu time    0.3168: real time    0.3253
    SETDIJ:  cpu time    0.0336: real time    0.0369
    TRIAL :  cpu time    6.8483: real time    6.8730
    CORREC:  cpu time    2.2698: real time    2.2722
    CHARGE:  cpu time    0.5243: real time    0.5244
    --------------------------------------------
      LOOP:  cpu time   10.0135: real time   10.0527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6061072E+03  (-0.5863255E-06)
 number of electron     348.0000003 magnetization      18.0000001
 augmentation part       47.3497824 magnetization      12.9754903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.31459410
  Ewald energy   TEWEN  =     42977.51635560
  -Hartree energ DENC   =    -59971.39766984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1239.13118286
  PAW double counting   =     31739.65917613   -32129.50050767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3727.47817060
  atomic energy  EATOM  =     19067.64788560
  ---------------------------------------------------
  free energy    TOTEN  =      -606.10715381 eV

  energy without entropy =     -606.10715381  energy(sigma->0) =     -606.10715381


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




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


    POTLOK:  cpu time    0.3134: real time    0.3135
    SETDIJ:  cpu time    0.0161: real time    0.0161
    TRIAL :  cpu time    6.7572: real time    6.7588
    CORREC:  cpu time    2.2750: real time    2.2757
    CHARGE:  cpu time    0.5248: real time    0.5250
    --------------------------------------------
      LOOP:  cpu time    9.8872: real time    9.8904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5871298E-06  (-0.1917825E-06)
 number of electron     348.0000003 magnetization      18.0000001
 augmentation part       47.3497703 magnetization      12.9754874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       198.31459410
  Ewald energy   TEWEN  =     42977.51635560
  -Hartree energ DENC   =    -59971.40146744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1239.13095070
  PAW double counting   =     31739.67387213   -32129.51772572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3727.47161937
  atomic energy  EATOM  =     19067.64788560
  ---------------------------------------------------
  free energy    TOTEN  =      -606.10715440 eV

  energy without entropy =     -606.10715440  energy(sigma->0) =     -606.10715440


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


  average scaling for gradient   1.0160


 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 -91.6338       2 -91.6354       3 -91.6346       4 -91.6388       5 -91.6320
       6 -91.6330       7 -40.4514       8 -40.4500       9 -40.4509      10 -40.4514
      11 -40.4503      12 -40.4508      13 -40.6040      14 -40.6044      15 -40.6039
      16 -40.6039      17 -40.6042      18 -40.6039      19 -40.4230      20 -40.4238
      21 -40.4230      22 -40.4235      23 -40.4236      24 -40.4230      25 -58.7048
      26 -58.7050      27 -58.7052      28 -58.7049      29 -58.7047      30 -58.7052
      31 -57.5070      32 -57.5066      33 -57.5068      34 -57.5069      35 -57.5066
      36 -57.5066      37 -57.2409      38 -57.2409      39 -57.2408      40 -57.2407
      41 -57.2409      42 -57.2408      43 -57.3412      44 -57.3408      45 -57.3408
      46 -57.3411      47 -57.3408      48 -57.3407      49 -57.2840      50 -57.2840
      51 -57.2843      52 -57.2840      53 -57.2839      54 -57.2842      55 -57.0823
      56 -57.0823      57 -57.0826      58 -57.0825      59 -57.0821      60 -57.0824
      61 -60.2430      62 -60.2425      63 -60.2429      64 -60.2427      65 -60.2429
      66 -60.2429      67 -78.9786      68 -78.9787      69 -78.9786      70 -78.9788
      71 -78.9780      72 -78.9792      73 -79.5141      74 -79.5137      75 -79.5137
      76 -79.5140      77 -79.5133      78 -79.5141      79 -78.9178      80 -78.9182
      81 -78.9181      82 -78.9187      83 -78.9178      84 -78.9177
 
 
 
 E-fermi :  -2.7476     XC(G=0):  -3.2812     alpha+bet : -2.5584


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8448      1.00000
      2     -25.8448      1.00000
      3     -25.6784      1.00000
      4     -25.6783      1.00000
      5     -25.6781      1.00000
      6     -25.6781      1.00000
      7     -23.9521      1.00000
      8     -23.9519      1.00000
      9     -23.9179      1.00000
     10     -23.9178      1.00000
     11     -23.9172      1.00000
     12     -23.9169      1.00000
     13     -23.3439      1.00000
     14     -23.3438      1.00000
     15     -23.3438      1.00000
     16     -23.3437      1.00000
     17     -23.3381      1.00000
     18     -23.3379      1.00000
     19     -19.9762      1.00000
     20     -19.9625      1.00000
     21     -19.9623      1.00000
     22     -19.3686      1.00000
     23     -19.3359      1.00000
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     26     -17.5635      1.00000
     27     -17.5632      1.00000
     28     -17.3291      1.00000
     29     -17.3115      1.00000
     30     -17.3114      1.00000
     31     -17.0486      1.00000
     32     -17.0485      1.00000
     33     -17.0406      1.00000
     34     -15.9802      1.00000
     35     -15.8601      1.00000
     36     -15.8597      1.00000
     37     -14.5555      1.00000
     38     -14.5524      1.00000
     39     -14.5523      1.00000
     40     -14.2386      1.00000
     41     -14.1932      1.00000
     42     -14.1930      1.00000
     43     -13.7720      1.00000
     44     -13.5478      1.00000
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     46     -13.1734      1.00000
     47     -13.1686      1.00000
     48     -13.1684      1.00000
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     50     -12.7751      1.00000
     51     -12.5264      1.00000
     52     -12.5263      1.00000
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     54     -12.3777      1.00000
     55     -11.9254      1.00000
     56     -11.9252      1.00000
     57     -11.6922      1.00000
     58     -11.2729      1.00000
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     60     -11.2437      1.00000
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     66     -10.7788      1.00000
     67     -10.6857      1.00000
     68     -10.6855      1.00000
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     70     -10.2166      1.00000
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     72     -10.1722      1.00000
     73     -10.1144      1.00000
     74     -10.1143      1.00000
     75     -10.0566      1.00000
     76      -9.8723      1.00000
     77      -9.8722      1.00000
     78      -9.8643      1.00000
     79      -9.8061      1.00000
     80      -9.8060      1.00000
     81      -9.5634      1.00000
     82      -9.5634      1.00000
     83      -9.4744      1.00000
     84      -9.4742      1.00000
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     86      -9.3868      1.00000
     87      -9.3774      1.00000
     88      -8.7188      1.00000
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     91      -8.6259      1.00000
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     99      -8.5115      1.00000
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    160      -4.6289      1.00000
    161      -4.6292      1.00000
    162      -4.4945      1.00000
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    165      -4.4464      1.00000
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    168      -4.2777      1.00000
    169      -4.2420      1.00000
    170      -4.2425      1.00000
    171      -4.2154      1.00000
    172      -4.1206      1.00000
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    174      -4.0330      1.00000
    175      -3.6539      1.00000
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    178      -3.4495      1.00000
    179      -3.2908      1.00000
    180      -3.2900      1.00000
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    182      -3.0583      1.00000
    183      -3.0577      1.00000
    184      -0.6756      0.00000
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    186      -0.6502      0.00000
    187      -0.5883      0.00000
    188      -0.5882      0.00000
    189      -0.5800      0.00000
    190       0.0438      0.00000
    191       0.0439      0.00000
    192       0.0943      0.00000
    193       0.8406      0.00000
    194       0.9082      0.00000
    195       0.9282      0.00000
    196       0.9284      0.00000
    197       0.9449      0.00000
    198       1.3980      0.00000
    199       1.3981      0.00000
    200       1.5080      0.00000
    201       1.5085      0.00000
    202       1.5871      0.00000
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    206       1.9034      0.00000
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    210       2.3506      0.00000
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    212       2.4219      0.00000
    213       2.4411      0.00000
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    225       3.5166      0.00000
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    227       3.6478      0.00000
    228       3.6478      0.00000
    229       3.7275      0.00000
    230       3.7278      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.8208      1.00000
      2     -25.8207      1.00000
      3     -25.7112      1.00000
      4     -25.7112      1.00000
      5     -25.6622      1.00000
      6     -25.6622      1.00000
      7     -23.9705      1.00000
      8     -23.9704      1.00000
      9     -23.9652      1.00000
     10     -23.9650      1.00000
     11     -23.9020      1.00000
     12     -23.9018      1.00000
     13     -23.3423      1.00000
     14     -23.3422      1.00000
     15     -23.3315      1.00000
     16     -23.3313      1.00000
     17     -23.3084      1.00000
     18     -23.3084      1.00000
     19     -19.9660      1.00000
     20     -19.9560      1.00000
     21     -19.9557      1.00000
     22     -19.3614      1.00000
     23     -19.3377      1.00000
     24     -19.3365      1.00000
     25     -17.6266      1.00000
     26     -17.5647      1.00000
     27     -17.5608      1.00000
     28     -17.3520      1.00000
     29     -17.3390      1.00000
     30     -17.3358      1.00000
     31     -17.0564      1.00000
     32     -17.0444      1.00000
     33     -17.0433      1.00000
     34     -15.9699      1.00000
     35     -15.8873      1.00000
     36     -15.8605      1.00000
     37     -14.5853      1.00000
     38     -14.5820      1.00000
     39     -14.5490      1.00000
     40     -14.2071      1.00000
     41     -14.1879      1.00000
     42     -14.1378      1.00000
     43     -13.7289      1.00000
     44     -13.5837      1.00000
     45     -13.4851      1.00000
     46     -13.1840      1.00000
     47     -13.1635      1.00000
     48     -13.1625      1.00000
     49     -12.8257      1.00000
     50     -12.6805      1.00000
     51     -12.5997      1.00000
     52     -12.5665      1.00000
     53     -12.4698      1.00000
     54     -12.3260      1.00000
     55     -11.8861      1.00000
     56     -11.8344      1.00000
     57     -11.6372      1.00000
     58     -11.2624      1.00000
     59     -11.2597      1.00000
     60     -11.2378      1.00000
     61     -11.0284      1.00000
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     63     -10.9202      1.00000
     64     -10.8881      1.00000
     65     -10.8621      1.00000
     66     -10.7872      1.00000
     67     -10.6458      1.00000
     68     -10.6102      1.00000
     69     -10.5566      1.00000
     70     -10.3257      1.00000
     71     -10.2663      1.00000
     72     -10.2318      1.00000
     73     -10.0643      1.00000
     74     -10.0404      1.00000
     75      -9.9659      1.00000
     76      -9.8762      1.00000
     77      -9.8419      1.00000
     78      -9.7506      1.00000
     79      -9.7419      1.00000
     80      -9.6467      1.00000
     81      -9.5488      1.00000
     82      -9.5210      1.00000
     83      -9.4194      1.00000
     84      -9.4155      1.00000
     85      -9.4126      1.00000
     86      -9.4058      1.00000
     87      -9.3809      1.00000
     88      -8.8914      1.00000
     89      -8.8783      1.00000
     90      -8.8309      1.00000
     91      -8.8221      1.00000
     92      -8.8144      1.00000
     93      -8.7923      1.00000
     94      -8.6933      1.00000
     95      -8.6698      1.00000
     96      -8.5926      1.00000
     97      -8.5756      1.00000
     98      -8.5348      1.00000
     99      -8.5031      1.00000
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    187      -0.5595      0.00000
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    189      -0.5516      0.00000
    190       0.0698      0.00000
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    193       0.9787      0.00000
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    195       0.9857      0.00000
    196       1.0155      0.00000
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    198       1.4211      0.00000
    199       1.5700      0.00000
    200       1.6026      0.00000
    201       1.6302      0.00000
    202       1.6333      0.00000
    203       1.7236      0.00000
    204       1.8100      0.00000
    205       1.9014      0.00000
    206       1.9117      0.00000
    207       2.0625      0.00000
    208       2.2206      0.00000
    209       2.2987      0.00000
    210       2.3806      0.00000
    211       2.4769      0.00000
    212       2.4987      0.00000
    213       2.4994      0.00000
    214       2.6174      0.00000
    215       2.6585      0.00000
    216       2.7560      0.00000
    217       2.7905      0.00000
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    220       3.0469      0.00000
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    222       3.0939      0.00000
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    224       3.3324      0.00000
    225       3.3880      0.00000
    226       3.3950      0.00000
    227       3.3984      0.00000
    228       3.5584      0.00000
    229       3.7018      0.00000
    230       3.7575      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.7651      1.00000
      2     -25.7650      1.00000
      3     -25.7648      1.00000
      4     -25.7649      1.00000
      5     -25.6572      1.00000
      6     -25.6571      1.00000
      7     -23.9905      1.00000
      8     -23.9903      1.00000
      9     -23.9899      1.00000
     10     -23.9896      1.00000
     11     -23.9056      1.00000
     12     -23.9054      1.00000
     13     -23.3288      1.00000
     14     -23.3288      1.00000
     15     -23.3287      1.00000
     16     -23.3286      1.00000
     17     -23.2834      1.00000
     18     -23.2832      1.00000
     19     -19.9527      1.00000
     20     -19.9525      1.00000
     21     -19.9486      1.00000
     22     -19.3473      1.00000
     23     -19.3471      1.00000
     24     -19.3368      1.00000
     25     -17.5858      1.00000
     26     -17.5855      1.00000
     27     -17.5566      1.00000
     28     -17.3685      1.00000
     29     -17.3684      1.00000
     30     -17.3604      1.00000
     31     -17.0560      1.00000
     32     -17.0559      1.00000
     33     -17.0431      1.00000
     34     -15.9339      1.00000
     35     -15.9335      1.00000
     36     -15.8663      1.00000
     37     -14.6049      1.00000
     38     -14.6049      1.00000
     39     -14.5519      1.00000
     40     -14.1733      1.00000
     41     -14.1733      1.00000
     42     -14.1046      1.00000
     43     -13.6483      1.00000
     44     -13.6480      1.00000
     45     -13.4456      1.00000
     46     -13.1736      1.00000
     47     -13.1722      1.00000
     48     -13.1721      1.00000
     49     -12.7263      1.00000
     50     -12.7262      1.00000
     51     -12.6173      1.00000
     52     -12.5951      1.00000
     53     -12.5948      1.00000
     54     -12.2876      1.00000
     55     -11.8233      1.00000
     56     -11.6790      1.00000
     57     -11.6788      1.00000
     58     -11.2377      1.00000
     59     -11.2206      1.00000
     60     -11.2206      1.00000
     61     -10.9927      1.00000
     62     -10.9926      1.00000
     63     -10.9566      1.00000
     64     -10.9564      1.00000
     65     -10.9343      1.00000
     66     -10.7401      1.00000
     67     -10.5958      1.00000
     68     -10.5956      1.00000
     69     -10.5222      1.00000
     70     -10.3711      1.00000
     71     -10.3708      1.00000
     72     -10.2997      1.00000
     73      -9.9033      1.00000
     74      -9.9006      1.00000
     75      -9.9005      1.00000
     76      -9.8965      1.00000
     77      -9.8171      1.00000
     78      -9.6220      1.00000
     79      -9.6219      1.00000
     80      -9.5661      1.00000
     81      -9.5373      1.00000
     82      -9.5372      1.00000
     83      -9.4986      1.00000
     84      -9.4983      1.00000
     85      -9.3752      1.00000
     86      -9.3456      1.00000
     87      -9.3455      1.00000
     88      -9.0731      1.00000
     89      -9.0731      1.00000
     90      -9.0705      1.00000
     91      -9.0019      1.00000
     92      -9.0018      1.00000
     93      -8.9285      1.00000
     94      -8.7240      1.00000
     95      -8.6973      1.00000
     96      -8.5959      1.00000
     97      -8.5957      1.00000
     98      -8.4874      1.00000
     99      -8.4871      1.00000
    100      -8.3197      1.00000
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    105      -7.7445      1.00000
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    128      -6.5250      1.00000
    129      -6.4705      1.00000
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    131      -6.4575      1.00000
    132      -6.1939      1.00000
    133      -6.1935      1.00000
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    137      -5.8042      1.00000
    138      -5.6767      1.00000
    139      -5.6769      1.00000
    140      -5.6656      1.00000
    141      -5.6657      1.00000
    142      -5.5606      1.00000
    143      -5.5444      1.00000
    144      -5.3660      1.00000
    145      -5.3657      1.00000
    146      -5.1003      1.00000
    147      -5.1002      1.00000
    148      -5.0793      1.00000
    149      -5.0511      1.00000
    150      -4.9570      1.00000
    151      -4.9570      1.00000
    152      -4.8778      1.00000
    153      -4.8777      1.00000
    154      -4.8680      1.00000
    155      -4.7727      1.00000
    156      -4.7727      1.00000
    157      -4.7446      1.00000
    158      -4.7396      1.00000
    159      -4.7394      1.00000
    160      -4.5652      1.00000
    161      -4.5644      1.00000
    162      -4.5099      1.00000
    163      -4.5092      1.00000
    164      -4.4673      1.00000
    165      -4.4549      1.00000
    166      -4.3190      1.00000
    167      -4.3184      1.00000
    168      -4.2903      1.00000
    169      -4.2357      1.00000
    170      -4.2343      1.00000
    171      -4.0733      1.00000
    172      -4.0738      1.00000
    173      -4.0171      1.00000
    174      -3.9277      1.00000
    175      -3.7128      1.00000
    176      -3.7119      1.00000
    177      -3.6257      1.00000
    178      -3.6102      1.00000
    179      -3.6091      1.00000
    180      -3.2409      1.00000
    181      -3.2157      1.00000
    182      -3.2157      1.00000
    183      -3.0371      1.00000
    184      -0.7111      0.00000
    185      -0.7110      0.00000
    186      -0.7026      0.00000
    187      -0.5368      0.00000
    188      -0.5319      0.00000
    189      -0.5318      0.00000
    190       0.1237      0.00000
    191       0.1561      0.00000
    192       0.1562      0.00000
    193       1.0652      0.00000
    194       1.0667      0.00000
    195       1.0668      0.00000
    196       1.3443      0.00000
    197       1.3446      0.00000
    198       1.4381      0.00000
    199       1.4386      0.00000
    200       1.6750      0.00000
    201       1.7549      0.00000
    202       1.7551      0.00000
    203       1.9968      0.00000
    204       2.0515      0.00000
    205       2.0517      0.00000
    206       2.0741      0.00000
    207       2.1724      0.00000
    208       2.2429      0.00000
    209       2.2432      0.00000
    210       2.2539      0.00000
    211       2.2539      0.00000
    212       2.3467      0.00000
    213       2.4302      0.00000
    214       2.6713      0.00000
    215       2.6712      0.00000
    216       2.6855      0.00000
    217       2.8148      0.00000
    218       2.8151      0.00000
    219       2.8354      0.00000
    220       2.9475      0.00000
    221       3.0828      0.00000
    222       3.0830      0.00000
    223       3.1360      0.00000
    224       3.1361      0.00000
    225       3.2084      0.00000
    226       3.2897      0.00000
    227       3.2898      0.00000
    228       3.4763      0.00000
    229       3.4814      0.00000
    230       3.4816      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7128      1.00000
      2     -25.7127      1.00000
      3     -25.5510      1.00000
      4     -25.5508      1.00000
      5     -25.5506      1.00000
      6     -25.5507      1.00000
      7     -23.7531      1.00000
      8     -23.7529      1.00000
      9     -23.7187      1.00000
     10     -23.7187      1.00000
     11     -23.7181      1.00000
     12     -23.7178      1.00000
     13     -23.1890      1.00000
     14     -23.1889      1.00000
     15     -23.1888      1.00000
     16     -23.1888      1.00000
     17     -23.1858      1.00000
     18     -23.1856      1.00000
     19     -19.9524      1.00000
     20     -19.9390      1.00000
     21     -19.9388      1.00000
     22     -19.3359      1.00000
     23     -19.3040      1.00000
     24     -19.3038      1.00000
     25     -17.6058      1.00000
     26     -17.5212      1.00000
     27     -17.5209      1.00000
     28     -17.3033      1.00000
     29     -17.2864      1.00000
     30     -17.2863      1.00000
     31     -17.0198      1.00000
     32     -17.0197      1.00000
     33     -17.0107      1.00000
     34     -15.9322      1.00000
     35     -15.8170      1.00000
     36     -15.8167      1.00000
     37     -14.5044      1.00000
     38     -14.5043      1.00000
     39     -14.5013      1.00000
     40     -14.1643      1.00000
     41     -14.1317      1.00000
     42     -14.1315      1.00000
     43     -13.6996      1.00000
     44     -13.4960      1.00000
     45     -13.4958      1.00000
     46     -13.1284      1.00000
     47     -13.1282      1.00000
     48     -13.1174      1.00000
     49     -12.7063      1.00000
     50     -12.6573      1.00000
     51     -12.4265      1.00000
     52     -12.4264      1.00000
     53     -12.1901      1.00000
     54     -12.1901      1.00000
     55     -11.7744      1.00000
     56     -11.7741      1.00000
     57     -11.5445      1.00000
     58     -11.1464      1.00000
     59     -11.1461      1.00000
     60     -10.9644      1.00000
     61     -10.8732      1.00000
     62     -10.7508      1.00000
     63     -10.7506      1.00000
     64     -10.6767      1.00000
     65     -10.6371      1.00000
     66     -10.6369      1.00000
     67     -10.5520      1.00000
     68     -10.5518      1.00000
     69     -10.4707      1.00000
     70     -10.0986      1.00000
     71     -10.0978      1.00000
     72     -10.0976      1.00000
     73     -10.0243      1.00000
     74     -10.0242      1.00000
     75      -9.9603      1.00000
     76      -9.7608      1.00000
     77      -9.7608      1.00000
     78      -9.7235      1.00000
     79      -9.7166      1.00000
     80      -9.7165      1.00000
     81      -9.4441      1.00000
     82      -9.4441      1.00000
     83      -9.3731      1.00000
     84      -9.3729      1.00000
     85      -9.3506      1.00000
     86      -9.3216      1.00000
     87      -9.3063      1.00000
     88      -8.6146      1.00000
     89      -8.6050      1.00000
     90      -8.6049      1.00000
     91      -8.5672      1.00000
     92      -8.5557      1.00000
     93      -8.5556      1.00000
     94      -8.4276      1.00000
     95      -8.4276      1.00000
     96      -8.3891      1.00000
     97      -8.3814      1.00000
     98      -8.3494      1.00000
     99      -8.3493      1.00000
    100      -8.1649      1.00000
    101      -8.1281      1.00000
    102      -8.1279      1.00000
    103      -7.5827      1.00000
    104      -7.5824      1.00000
    105      -7.5199      1.00000
    106      -7.5198      1.00000
    107      -7.4619      1.00000
    108      -7.3827      1.00000
    109      -7.3135      1.00000
    110      -7.3135      1.00000
    111      -7.2198      1.00000
    112      -7.0726      1.00000
    113      -7.0702      1.00000
    114      -7.0699      1.00000
    115      -6.9645      1.00000
    116      -6.9643      1.00000
    117      -6.8876      1.00000
    118      -6.7685      1.00000
    119      -6.6995      1.00000
    120      -6.6992      1.00000
    121      -6.6333      1.00000
    122      -6.6332      1.00000
    123      -6.3633      1.00000
    124      -6.3631      1.00000
    125      -6.3421      1.00000
    126      -6.1735      1.00000
    127      -6.1734      1.00000
    128      -6.1201      1.00000
    129      -6.1063      1.00000
    130      -5.8211      1.00000
    131      -5.8183      1.00000
    132      -5.6969      1.00000
    133      -5.6967      1.00000
    134      -5.6755      1.00000
    135      -5.6752      1.00000
    136      -5.4140      1.00000
    137      -5.4137      1.00000
    138      -5.3738      1.00000
    139      -5.3735      1.00000
    140      -4.9440      1.00000
    141      -4.9145      1.00000
    142      -4.9125      1.00000
    143      -4.9124      1.00000
    144      -4.8360      1.00000
    145      -4.8359      1.00000
    146      -4.7890      1.00000
    147      -4.7711      1.00000
    148      -4.5999      1.00000
    149      -4.5998      1.00000
    150      -4.5324      1.00000
    151      -3.7451      1.00000
    152      -3.7450      1.00000
    153      -3.5938      1.00000
    154      -3.2038      1.00000
    155      -3.2024      1.00000
    156      -3.1367      1.00000
    157      -3.1353      1.00000
    158      -2.9471      1.00000
    159      -2.9347      1.00000
    160      -2.9174      1.00000
    161      -2.9016      1.00000
    162      -2.8732      1.00000
    163      -2.8725      1.00000
    164      -2.8198      1.00000
    165      -2.8190      1.00000
    166      -2.5100      0.00000
    167      -2.3946      0.00000
    168      -2.2860      0.00000
    169      -2.2854      0.00000
    170      -2.2569      0.00000
    171      -2.2561      0.00000
    172      -1.5573      0.00000
    173      -1.5565      0.00000
    174      -1.5472      0.00000
    175      -1.5464      0.00000
    176      -1.5232      0.00000
    177      -1.5132      0.00000
    178      -1.0044      0.00000
    179      -1.0035      0.00000
    180      -1.0046      0.00000
    181      -0.9729      0.00000
    182      -0.9398      0.00000
    183      -0.9395      0.00000
    184      -0.5613      0.00000
    185      -0.5611      0.00000
    186      -0.5008      0.00000
    187      -0.4570      0.00000
    188      -0.4569      0.00000
    189      -0.4203      0.00000
    190       0.1318      0.00000
    191       0.1320      0.00000
    192       0.1524      0.00000
    193       0.9744      0.00000
    194       0.9878      0.00000
    195       0.9880      0.00000
    196       1.0148      0.00000
    197       1.1844      0.00000
    198       1.4636      0.00000
    199       1.4637      0.00000
    200       1.6187      0.00000
    201       1.6189      0.00000
    202       1.6411      0.00000
    203       1.7192      0.00000
    204       1.7197      0.00000
    205       1.9210      0.00000
    206       2.0783      0.00000
    207       2.0786      0.00000
    208       2.3558      0.00000
    209       2.4070      0.00000
    210       2.4071      0.00000
    211       2.4490      0.00000
    212       2.4683      0.00000
    213       2.4771      0.00000
    214       2.4772      0.00000
    215       2.8251      0.00000
    216       2.8252      0.00000
    217       2.9833      0.00000
    218       3.0296      0.00000
    219       3.0297      0.00000
    220       3.0457      0.00000
    221       3.2717      0.00000
    222       3.2717      0.00000
    223       3.3559      0.00000
    224       3.3561      0.00000
    225       3.5491      0.00000
    226       3.6575      0.00000
    227       3.7536      0.00000
    228       3.7537      0.00000
    229       3.9227      0.00000
    230       3.9228      0.00000

 k-point     2 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6895      1.00000
      2     -25.6895      1.00000
      3     -25.5834      1.00000
      4     -25.5834      1.00000
      5     -25.5343      1.00000
      6     -25.5343      1.00000
      7     -23.7732      1.00000
      8     -23.7731      1.00000
      9     -23.7683      1.00000
     10     -23.7680      1.00000
     11     -23.7040      1.00000
     12     -23.7037      1.00000
     13     -23.1843      1.00000
     14     -23.1841      1.00000
     15     -23.1767      1.00000
     16     -23.1765      1.00000
     17     -23.1544      1.00000
     18     -23.1543      1.00000
     19     -19.9421      1.00000
     20     -19.9323      1.00000
     21     -19.9321      1.00000
     22     -19.3286      1.00000
     23     -19.3054      1.00000
     24     -19.3047      1.00000
     25     -17.5827      1.00000
     26     -17.5217      1.00000
     27     -17.5184      1.00000
     28     -17.3270      1.00000
     29     -17.3145      1.00000
     30     -17.3108      1.00000
     31     -17.0276      1.00000
     32     -17.0149      1.00000
     33     -17.0148      1.00000
     34     -15.9219      1.00000
     35     -15.8420      1.00000
     36     -15.8191      1.00000
     37     -14.5377      1.00000
     38     -14.5282      1.00000
     39     -14.4966      1.00000
     40     -14.1343      1.00000
     41     -14.1276      1.00000
     42     -14.0673      1.00000
     43     -13.6576      1.00000
     44     -13.5207      1.00000
     45     -13.4413      1.00000
     46     -13.1456      1.00000
     47     -13.1141      1.00000
     48     -13.1118      1.00000
     49     -12.7296      1.00000
     50     -12.5752      1.00000
     51     -12.5194      1.00000
     52     -12.4577      1.00000
     53     -12.3017      1.00000
     54     -12.1343      1.00000
     55     -11.7382      1.00000
     56     -11.6796      1.00000
     57     -11.4920      1.00000
     58     -11.1182      1.00000
     59     -11.1090      1.00000
     60     -11.0229      1.00000
     61     -10.8463      1.00000
     62     -10.8011      1.00000
     63     -10.7952      1.00000
     64     -10.7394      1.00000
     65     -10.7166      1.00000
     66     -10.6628      1.00000
     67     -10.4652      1.00000
     68     -10.4387      1.00000
     69     -10.4233      1.00000
     70     -10.1789      1.00000
     71     -10.1785      1.00000
     72     -10.1369      1.00000
     73      -9.9754      1.00000
     74      -9.9508      1.00000
     75      -9.8638      1.00000
     76      -9.7779      1.00000
     77      -9.7368      1.00000
     78      -9.6429      1.00000
     79      -9.6286      1.00000
     80      -9.5698      1.00000
     81      -9.4324      1.00000
     82      -9.4054      1.00000
     83      -9.3581      1.00000
     84      -9.3457      1.00000
     85      -9.3192      1.00000
     86      -9.3099      1.00000
     87      -9.3082      1.00000
     88      -8.8290      1.00000
     89      -8.8155      1.00000
     90      -8.7955      1.00000
     91      -8.7949      1.00000
     92      -8.7904      1.00000
     93      -8.7552      1.00000
     94      -8.4510      1.00000
     95      -8.4150      1.00000
     96      -8.3855      1.00000
     97      -8.3762      1.00000
     98      -8.3574      1.00000
     99      -8.3183      1.00000
    100      -8.1975      1.00000
    101      -8.1892      1.00000
    102      -8.1142      1.00000
    103      -7.5624      1.00000
    104      -7.5548      1.00000
    105      -7.4774      1.00000
    106      -7.4446      1.00000
    107      -7.4420      1.00000
    108      -7.3775      1.00000
    109      -7.2942      1.00000
    110      -7.2159      1.00000
    111      -7.1904      1.00000
    112      -7.1376      1.00000
    113      -7.0684      1.00000
    114      -7.0352      1.00000
    115      -6.9804      1.00000
    116      -6.8266      1.00000
    117      -6.8017      1.00000
    118      -6.7420      1.00000
    119      -6.6793      1.00000
    120      -6.6660      1.00000
    121      -6.6416      1.00000
    122      -6.4487      1.00000
    123      -6.3860      1.00000
    124      -6.3515      1.00000
    125      -6.2093      1.00000
    126      -6.1882      1.00000
    127      -6.1820      1.00000
    128      -6.0790      1.00000
    129      -6.0628      1.00000
    130      -5.8620      1.00000
    131      -5.8488      1.00000
    132      -5.8334      1.00000
    133      -5.8140      1.00000
    134      -5.6676      1.00000
    135      -5.6230      1.00000
    136      -5.4088      1.00000
    137      -5.3543      1.00000
    138      -5.3295      1.00000
    139      -5.2707      1.00000
    140      -4.9689      1.00000
    141      -4.9409      1.00000
    142      -4.9052      1.00000
    143      -4.8813      1.00000
    144      -4.8696      1.00000
    145      -4.8680      1.00000
    146      -4.8671      1.00000
    147      -4.7999      1.00000
    148      -4.6095      1.00000
    149      -4.5470      1.00000
    150      -4.5092      1.00000
    151      -3.7666      1.00000
    152      -3.6275      1.00000
    153      -3.6202      1.00000
    154      -3.3619      1.00000
    155      -3.3467      1.00000
    156      -3.0407      1.00000
    157      -3.0164      1.00000
    158      -3.0024      1.00000
    159      -2.9550      1.00000
    160      -2.9314      1.00000
    161      -2.8929      1.00000
    162      -2.8921      1.00000
    163      -2.8790      1.00000
    164      -2.8598      1.00000
    165      -2.8088      1.00000
    166      -2.4213      0.00000
    167      -2.3742      0.00000
    168      -2.3600      0.00000
    169      -2.3405      0.00000
    170      -2.2521      0.00000
    171      -2.2095      0.00000
    172      -1.5478      0.00000
    173      -1.5429      0.00000
    174      -1.5145      0.00000
    175      -1.5082      0.00000
    176      -1.5008      0.00000
    177      -1.4983      0.00000
    178      -1.1098      0.00000
    179      -1.0821      0.00000
    180      -1.0785      0.00000
    181      -1.0615      0.00000
    182      -1.0511      0.00000
    183      -1.0197      0.00000
    184      -0.5511      0.00000
    185      -0.5100      0.00000
    186      -0.4594      0.00000
    187      -0.4224      0.00000
    188      -0.3816      0.00000
    189      -0.3422      0.00000
    190       0.1687      0.00000
    191       0.1762      0.00000
    192       0.1774      0.00000
    193       1.0490      0.00000
    194       1.0547      0.00000
    195       1.0670      0.00000
    196       1.1954      0.00000
    197       1.3586      0.00000
    198       1.5454      0.00000
    199       1.6617      0.00000
    200       1.6727      0.00000
    201       1.6910      0.00000
    202       1.7288      0.00000
    203       1.7655      0.00000
    204       1.9154      0.00000
    205       2.0277      0.00000
    206       2.0858      0.00000
    207       2.1995      0.00000
    208       2.3397      0.00000
    209       2.3504      0.00000
    210       2.4818      0.00000
    211       2.5131      0.00000
    212       2.5681      0.00000
    213       2.6008      0.00000
    214       2.6401      0.00000
    215       2.6855      0.00000
    216       2.8207      0.00000
    217       2.8392      0.00000
    218       2.8753      0.00000
    219       3.0898      0.00000
    220       3.1176      0.00000
    221       3.1681      0.00000
    222       3.2130      0.00000
    223       3.2892      0.00000
    224       3.3140      0.00000
    225       3.4295      0.00000
    226       3.4905      0.00000
    227       3.5215      0.00000
    228       3.5725      0.00000
    229       3.6758      0.00000
    230       3.8286      0.00000

 k-point     3 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.6357      1.00000
      2     -25.6356      1.00000
      3     -25.6354      1.00000
      4     -25.6354      1.00000
      5     -25.5290      1.00000
      6     -25.5290      1.00000
      7     -23.7949      1.00000
      8     -23.7947      1.00000
      9     -23.7943      1.00000
     10     -23.7940      1.00000
     11     -23.7091      1.00000
     12     -23.7088      1.00000
     13     -23.1706      1.00000
     14     -23.1705      1.00000
     15     -23.1703      1.00000
     16     -23.1702      1.00000
     17     -23.1288      1.00000
     18     -23.1287      1.00000
     19     -19.9287      1.00000
     20     -19.9285      1.00000
     21     -19.9250      1.00000
     22     -19.3147      1.00000
     23     -19.3144      1.00000
     24     -19.3051      1.00000
     25     -17.5419      1.00000
     26     -17.5416      1.00000
     27     -17.5140      1.00000
     28     -17.3443      1.00000
     29     -17.3442      1.00000
     30     -17.3358      1.00000
     31     -17.0271      1.00000
     32     -17.0270      1.00000
     33     -17.0147      1.00000
     34     -15.8867      1.00000
     35     -15.8863      1.00000
     36     -15.8254      1.00000
     37     -14.5541      1.00000
     38     -14.5541      1.00000
     39     -14.4969      1.00000
     40     -14.1070      1.00000
     41     -14.1069      1.00000
     42     -14.0277      1.00000
     43     -13.5774      1.00000
     44     -13.5771      1.00000
     45     -13.4043      1.00000
     46     -13.1302      1.00000
     47     -13.1300      1.00000
     48     -13.1165      1.00000
     49     -12.6455      1.00000
     50     -12.6454      1.00000
     51     -12.5057      1.00000
     52     -12.4611      1.00000
     53     -12.4607      1.00000
     54     -12.1036      1.00000
     55     -11.6777      1.00000
     56     -11.5240      1.00000
     57     -11.5238      1.00000
     58     -11.1044      1.00000
     59     -11.0067      1.00000
     60     -11.0066      1.00000
     61     -10.8581      1.00000
     62     -10.8579      1.00000
     63     -10.8255      1.00000
     64     -10.7856      1.00000
     65     -10.7855      1.00000
     66     -10.6037      1.00000
     67     -10.4084      1.00000
     68     -10.4083      1.00000
     69     -10.4073      1.00000
     70     -10.2565      1.00000
     71     -10.2563      1.00000
     72     -10.2066      1.00000
     73      -9.8255      1.00000
     74      -9.8138      1.00000
     75      -9.7974      1.00000
     76      -9.7973      1.00000
     77      -9.6946      1.00000
     78      -9.5269      1.00000
     79      -9.5268      1.00000
     80      -9.4730      1.00000
     81      -9.4618      1.00000
     82      -9.4618      1.00000
     83      -9.4166      1.00000
     84      -9.4164      1.00000
     85      -9.2684      1.00000
     86      -9.2587      1.00000
     87      -9.2586      1.00000
     88      -9.0449      1.00000
     89      -9.0447      1.00000
     90      -9.0447      1.00000
     91      -8.9536      1.00000
     92      -8.9535      1.00000
     93      -8.8741      1.00000
     94      -8.4463      1.00000
     95      -8.4460      1.00000
     96      -8.4393      1.00000
     97      -8.3828      1.00000
     98      -8.3048      1.00000
     99      -8.3046      1.00000
    100      -8.1940      1.00000
    101      -8.1937      1.00000
    102      -8.1278      1.00000
    103      -7.4901      1.00000
    104      -7.4757      1.00000
    105      -7.4755      1.00000
    106      -7.4368      1.00000
    107      -7.3841      1.00000
    108      -7.3840      1.00000
    109      -7.2374      1.00000
    110      -7.2213      1.00000
    111      -7.2113      1.00000
    112      -7.2111      1.00000
    113      -7.0284      1.00000
    114      -7.0281      1.00000
    115      -6.9953      1.00000
    116      -6.7141      1.00000
    117      -6.7138      1.00000
    118      -6.7056      1.00000
    119      -6.6100      1.00000
    120      -6.6099      1.00000
    121      -6.5718      1.00000
    122      -6.4153      1.00000
    123      -6.4151      1.00000
    124      -6.2869      1.00000
    125      -6.2390      1.00000
    126      -6.1663      1.00000
    127      -6.1663      1.00000
    128      -6.1454      1.00000
    129      -6.1454      1.00000
    130      -5.9733      1.00000
    131      -5.9709      1.00000
    132      -5.6543      1.00000
    133      -5.6540      1.00000
    134      -5.6451      1.00000
    135      -5.6449      1.00000
    136      -5.4584      1.00000
    137      -5.3059      1.00000
    138      -5.1606      1.00000
    139      -5.1603      1.00000
    140      -5.1087      1.00000
    141      -5.1084      1.00000
    142      -4.9395      1.00000
    143      -4.9169      1.00000
    144      -4.9169      1.00000
    145      -4.8526      1.00000
    146      -4.8175      1.00000
    147      -4.8174      1.00000
    148      -4.5892      1.00000
    149      -4.5892      1.00000
    150      -4.4428      1.00000
    151      -3.7036      1.00000
    152      -3.7034      1.00000
    153      -3.5472      1.00000
    154      -3.4047      1.00000
    155      -3.4041      1.00000
    156      -3.0424      1.00000
    157      -3.0418      1.00000
    158      -2.9830      1.00000
    159      -2.9834      1.00000
    160      -2.9283      1.00000
    161      -2.9205      1.00000
    162      -2.9116      1.00000
    163      -2.9124      1.00000
    164      -2.8291      1.00000
    165      -2.8297      1.00000
    166      -2.3814      0.00000
    167      -2.3811      0.00000
    168      -2.3412      0.00000
    169      -2.3409      0.00000
    170      -2.2624      0.00000
    171      -2.2186      0.00000
    172      -1.5131      0.00000
    173      -1.5123      0.00000
    174      -1.5056      0.00000
    175      -1.5048      0.00000
    176      -1.4638      0.00000
    177      -1.4615      0.00000
    178      -1.1613      0.00000
    179      -1.1617      0.00000
    180      -1.1525      0.00000
    181      -1.1530      0.00000
    182      -1.1244      0.00000
    183      -1.1142      0.00000
    184      -0.5363      0.00000
    185      -0.5365      0.00000
    186      -0.3946      0.00000
    187      -0.3769      0.00000
    188      -0.3769      0.00000
    189      -0.2929      0.00000
    190       0.2300      0.00000
    191       0.2301      0.00000
    192       0.2504      0.00000
    193       1.1405      0.00000
    194       1.1407      0.00000
    195       1.1630      0.00000
    196       1.5481      0.00000
    197       1.5484      0.00000
    198       1.7210      0.00000
    199       1.7213      0.00000
    200       1.7326      0.00000
    201       1.8251      0.00000
    202       1.8252      0.00000
    203       2.0845      0.00000
    204       2.0987      0.00000
    205       2.0989      0.00000
    206       2.1261      0.00000
    207       2.2832      0.00000
    208       2.2834      0.00000
    209       2.3220      0.00000
    210       2.3310      0.00000
    211       2.3312      0.00000
    212       2.4578      0.00000
    213       2.4979      0.00000
    214       2.7457      0.00000
    215       2.7457      0.00000
    216       2.8214      0.00000
    217       2.8746      0.00000
    218       2.8802      0.00000
    219       2.8805      0.00000
    220       3.0298      0.00000
    221       3.1428      0.00000
    222       3.1432      0.00000
    223       3.1673      0.00000
    224       3.1673      0.00000
    225       3.2241      0.00000
    226       3.3049      0.00000
    227       3.3050      0.00000
    228       3.5564      0.00000
    229       3.5565      0.00000
    230       3.5733      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-10.087   0.003  -0.046  -0.212  -0.029 -10.379   0.003  -0.044
  0.003 -10.117   0.008   0.112  -0.080   0.003 -10.408   0.008
 -0.046   0.008 -10.013   0.117   0.163  -0.044   0.008 -10.308
 -0.212   0.112   0.117  -9.882   0.178  -0.205   0.107   0.113
 -0.029  -0.080   0.163   0.178  -9.641  -0.028  -0.077   0.158
-10.379   0.003  -0.044  -0.205  -0.028 -10.624   0.002  -0.042
  0.003 -10.408   0.008   0.107  -0.077   0.002 -10.651   0.007
 -0.044   0.008 -10.308   0.113   0.158  -0.042   0.007 -10.555
 -0.205   0.107   0.113 -10.181   0.172  -0.197   0.103   0.108
 -0.028  -0.077   0.158   0.172  -9.950  -0.027  -0.074   0.152
 -0.027   0.012   0.020  -0.034   0.005  -0.026   0.012   0.019
 -0.049   0.021   0.035  -0.060   0.008  -0.048   0.020   0.034
 -0.005  -0.006   0.001   0.001   0.007  -0.005  -0.006   0.001
  0.001  -0.006  -0.008  -0.006  -0.000   0.001  -0.006  -0.008
 -0.000   0.001   0.004  -0.007  -0.008  -0.000   0.001   0.004
 -0.004  -0.006  -0.001   0.002   0.007  -0.004  -0.006  -0.001
  0.002  -0.007  -0.010  -0.006  -0.000   0.002  -0.006  -0.009
  0.003   0.002   0.004  -0.007  -0.008   0.003   0.002   0.003
 pseudopotential strength for first ion, spin component:           2
 -7.776   0.098  -0.033   0.084   0.014  -8.163   0.094  -0.032
  0.098  -7.841  -0.060  -0.036   0.135   0.094  -8.227  -0.058
 -0.033  -0.060  -8.029  -0.013  -0.049  -0.032  -0.058  -8.408
  0.084  -0.036  -0.013  -8.106  -0.013   0.082  -0.035  -0.013
  0.014   0.135  -0.049  -0.013  -8.083   0.013   0.131  -0.048
 -8.163   0.094  -0.032   0.082   0.013  -8.500   0.091  -0.031
  0.094  -8.227  -0.058  -0.035   0.131   0.091  -8.561  -0.056
 -0.032  -0.058  -8.408  -0.013  -0.048  -0.031  -0.056  -8.737
  0.082  -0.035  -0.013  -8.483  -0.012   0.080  -0.034  -0.013
  0.013   0.131  -0.048  -0.012  -8.461   0.013   0.127  -0.046
  0.004   0.008   0.004  -0.003   0.006   0.005   0.007   0.004
  0.008   0.014   0.007  -0.005   0.010   0.009   0.013   0.006
 -0.017  -0.012   0.011  -0.005   0.007  -0.016  -0.012   0.011
 -0.005  -0.007  -0.007  -0.015  -0.000  -0.005  -0.007  -0.007
 -0.020  -0.005   0.009  -0.013  -0.013  -0.019  -0.005   0.009
 -0.020  -0.014   0.014  -0.006   0.008  -0.019  -0.014   0.013
 -0.006  -0.008  -0.008  -0.017  -0.000  -0.006  -0.008  -0.008
 -0.024  -0.006   0.010  -0.014  -0.015  -0.023  -0.006   0.010
 total augmentation occupancy for first ion, spin component:           1
  6.180  -0.464  -0.174   1.583  -0.266  -4.568   0.356   0.218  -1.830   0.178   0.256   0.010  -0.194  -0.252  -0.454   0.011
 -0.464   8.274  -1.126  -1.409   1.486   0.357  -6.593   1.165   1.480  -1.684   0.109   0.035  -0.224   0.015  -0.274   0.020
 -0.174  -1.126   4.527  -0.039  -0.050   0.213   1.170  -2.607   0.162   0.284  -0.152   0.051   0.208   0.219   0.053  -0.005
  1.583  -1.409  -0.039   5.810  -0.342  -1.864   1.490   0.167  -3.675   0.518   0.428  -0.070  -0.285  -0.173  -0.159   0.031
 -0.266   1.486  -0.050  -0.342   5.033   0.173  -1.662   0.280   0.508  -2.664   0.472  -0.048  -0.100   0.038  -0.034   0.014
 -4.568   0.357   0.213  -1.864   0.173   4.239  -0.329  -0.263   1.905  -0.127  -0.291   0.016   0.224   0.257   0.490  -0.026
  0.356  -6.593   1.170   1.490  -1.662  -0.329   6.241  -1.177  -1.475   1.716  -0.133  -0.009   0.230  -0.021   0.276  -0.032
  0.218   1.165  -2.607   0.167   0.280  -0.263  -1.177   2.190  -0.190  -0.356   0.147  -0.039  -0.235  -0.203  -0.056   0.021
 -1.830   1.480   0.162  -3.675   0.508   1.905  -1.475  -0.190   3.205  -0.547  -0.374   0.071   0.271   0.189   0.163  -0.039
  0.178  -1.684   0.284   0.518  -2.664  -0.127   1.716  -0.356  -0.547   2.119  -0.446   0.077   0.094  -0.038   0.045  -0.011
  0.256   0.109  -0.152   0.428   0.472  -0.291  -0.133   0.147  -0.374  -0.446   1.942  -0.374   0.107   0.043   0.115  -0.028
  0.010   0.035   0.051  -0.070  -0.048   0.016  -0.009  -0.039   0.071   0.077  -0.374   0.090  -0.031  -0.006  -0.030   0.007
 -0.194  -0.224   0.208  -0.285  -0.100   0.224   0.230  -0.235   0.271   0.094   0.107  -0.031   0.308  -0.019  -0.032  -0.051
 -0.252   0.015   0.219  -0.173   0.038   0.257  -0.021  -0.203   0.189  -0.038   0.043  -0.006  -0.019   0.292  -0.030   0.003
 -0.454  -0.274   0.053  -0.159  -0.034   0.490   0.276  -0.056   0.163   0.045   0.115  -0.030  -0.032  -0.030   0.232   0.005
  0.011   0.020  -0.005   0.031   0.014  -0.026  -0.032   0.021  -0.039  -0.011  -0.028   0.007  -0.051   0.003   0.005   0.010
  0.026   0.013  -0.038   0.016  -0.011  -0.035  -0.013   0.037  -0.029   0.010  -0.009   0.001   0.003  -0.048   0.006  -0.000
  0.035   0.028   0.006   0.000  -0.008  -0.058  -0.038   0.001  -0.015  -0.003  -0.028   0.006   0.005   0.006  -0.035  -0.001
 total augmentation occupancy for first ion, spin component:           2
  4.308  -0.368   0.101   1.272  -0.044  -2.390   0.366  -0.071  -0.803   0.078   0.117   0.046  -0.076  -0.081  -0.154  -0.018
 -0.368   5.438  -0.739  -1.221   1.229   0.366  -3.334   0.547   0.875  -0.805   0.008   0.052  -0.053   0.041  -0.078  -0.013
  0.101  -0.739   2.926  -0.195  -0.697  -0.067   0.542  -1.538   0.041   0.373  -0.054   0.006   0.077   0.040   0.018   0.013
  1.272  -1.221  -0.195   2.855  -0.798  -0.765   0.862   0.038  -1.670   0.462   0.055  -0.004  -0.035  -0.040  -0.049  -0.011
 -0.044   1.229  -0.697  -0.798   1.964   0.084  -0.827   0.375   0.475  -1.145   0.006   0.029  -0.035   0.001  -0.016  -0.003
 -2.390   0.366  -0.067  -0.765   0.084   1.253  -0.297   0.051   0.507  -0.085  -0.055  -0.031   0.038   0.047   0.078   0.011
  0.366  -3.334   0.542   0.862  -0.827  -0.297   1.984  -0.388  -0.615   0.552  -0.001  -0.033   0.033  -0.028   0.043   0.008
 -0.071   0.547  -1.538   0.038   0.375   0.051  -0.388   0.712   0.015  -0.211   0.028  -0.001  -0.037  -0.022  -0.013  -0.009
 -0.803   0.875   0.041  -1.670   0.475   0.507  -0.615   0.015   0.876  -0.287  -0.033  -0.003   0.021   0.023   0.030   0.008
  0.078  -0.805   0.373   0.462  -1.145  -0.085   0.552  -0.211  -0.287   0.557  -0.002  -0.024   0.020  -0.001   0.008   0.002
  0.117   0.008  -0.054   0.055   0.006  -0.055  -0.001   0.028  -0.033  -0.002  -0.157   0.072  -0.014  -0.007  -0.016   0.002
  0.046   0.052   0.006  -0.004   0.029  -0.031  -0.033  -0.001  -0.003  -0.024   0.072  -0.017   0.002   0.001   0.001  -0.001
 -0.076  -0.053   0.077  -0.035  -0.035   0.038   0.033  -0.037   0.021   0.020  -0.014   0.002  -0.001   0.003   0.007   0.005
 -0.081   0.041   0.040  -0.040   0.001   0.047  -0.028  -0.022   0.023  -0.001  -0.007   0.001   0.003  -0.004   0.004  -0.000
 -0.154  -0.078   0.018  -0.049  -0.016   0.078   0.043  -0.013   0.030   0.008  -0.016   0.001   0.007   0.004   0.005  -0.000
 -0.018  -0.013   0.013  -0.011  -0.003   0.011   0.008  -0.009   0.008   0.002   0.002  -0.001   0.005  -0.000  -0.000  -0.001
 -0.010   0.002  -0.002  -0.011   0.002   0.007  -0.003  -0.000   0.007  -0.001   0.001  -0.000  -0.000   0.005  -0.000   0.000
 -0.027  -0.009   0.010  -0.011  -0.006   0.018   0.007  -0.006   0.008   0.004   0.002  -0.001  -0.000  -0.000   0.004   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.308   0.394   7.159   7.861
  2        0.308   0.394   7.159   7.861
  3        0.308   0.394   7.159   7.862
  4        0.308   0.394   7.159   7.861
  5        0.308   0.394   7.159   7.861
  6        0.308   0.394   7.159   7.862
  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   0.048   0.000   0.690
 13        0.648   0.046   0.000   0.694
 14        0.648   0.046   0.000   0.694
 15        0.648   0.046   0.000   0.694
 16        0.648   0.046   0.000   0.694
 17        0.648   0.046   0.000   0.694
 18        0.648   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.854   1.711   0.000   2.565
 26        0.854   1.711   0.000   2.565
 27        0.854   1.711   0.000   2.565
 28        0.854   1.711   0.000   2.565
 29        0.854   1.711   0.000   2.565
 30        0.854   1.711   0.000   2.565
 31        0.859   1.791   0.000   2.650
 32        0.859   1.791   0.000   2.650
 33        0.859   1.791   0.000   2.650
 34        0.859   1.791   0.000   2.650
 35        0.859   1.791   0.000   2.650
 36        0.859   1.791   0.000   2.650
 37        0.871   1.769   0.000   2.640
 38        0.871   1.768   0.000   2.640
 39        0.871   1.769   0.000   2.640
 40        0.871   1.769   0.000   2.640
 41        0.871   1.768   0.000   2.640
 42        0.871   1.769   0.000   2.640
 43        0.860   1.779   0.000   2.639
 44        0.860   1.779   0.000   2.639
 45        0.860   1.779   0.000   2.639
 46        0.860   1.779   0.000   2.639
 47        0.860   1.779   0.000   2.639
 48        0.860   1.779   0.000   2.639
 49        0.871   1.764   0.000   2.635
 50        0.871   1.764   0.000   2.635
 51        0.871   1.764   0.000   2.635
 52        0.871   1.764   0.000   2.635
 53        0.871   1.764   0.000   2.635
 54        0.871   1.764   0.000   2.635
 55        0.871   1.784   0.000   2.654
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.654
 58        0.871   1.784   0.000   2.654
 59        0.871   1.784   0.000   2.655
 60        0.871   1.784   0.000   2.654
 61        0.863   1.701   0.000   2.564
 62        0.863   1.701   0.000   2.564
 63        0.863   1.701   0.000   2.564
 64        0.863   1.701   0.000   2.564
 65        0.863   1.701   0.000   2.564
 66        0.863   1.701   0.000   2.564
 67        1.550   3.557   0.000   5.107
 68        1.550   3.557   0.000   5.106
 69        1.550   3.557   0.000   5.107
 70        1.550   3.557   0.000   5.107
 71        1.550   3.557   0.000   5.106
 72        1.550   3.557   0.000   5.107
 73        1.562   3.601   0.000   5.164
 74        1.562   3.601   0.000   5.164
 75        1.562   3.601   0.000   5.164
 76        1.562   3.601   0.000   5.164
 77        1.562   3.601   0.000   5.164
 78        1.562   3.601   0.000   5.164
 79        1.571   3.562   0.000   5.133
 80        1.571   3.562   0.000   5.133
 81        1.571   3.562   0.000   5.133
 82        1.571   3.562   0.000   5.133
 83        1.571   3.562   0.000   5.133
 84        1.571   3.562   0.000   5.133
------------------------------------------------
tot       77.829 141.313  42.953 262.095
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.019   2.495   2.525
  2        0.011   0.019   2.495   2.525
  3        0.011   0.019   2.495   2.525
  4        0.011   0.019   2.495   2.525
  5        0.011   0.019   2.495   2.525
  6        0.011   0.019   2.495   2.525
  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        0.000  -0.001   0.000  -0.001
 28        0.000  -0.001   0.000  -0.001
 29        0.000  -0.001   0.000  -0.001
 30        0.000  -0.001   0.000  -0.001
 31        0.003   0.016   0.000   0.019
 32        0.003   0.016   0.000   0.019
 33        0.003   0.016   0.000   0.019
 34        0.003   0.016   0.000   0.019
 35        0.003   0.016   0.000   0.019
 36        0.003   0.016   0.000   0.019
 37        0.000   0.001   0.000   0.001
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 41        0.000   0.001   0.000   0.001
 42        0.000   0.001   0.000   0.001
 43        0.001   0.009   0.000   0.010
 44        0.001   0.009   0.000   0.010
 45        0.001   0.009   0.000   0.010
 46        0.001   0.009   0.000   0.010
 47        0.001   0.009   0.000   0.010
 48        0.001   0.009   0.000   0.010
 49        0.000  -0.003   0.000  -0.003
 50        0.000  -0.003   0.000  -0.003
 51        0.000  -0.003   0.000  -0.003
 52        0.000  -0.003   0.000  -0.003
 53        0.000  -0.003   0.000  -0.003
 54        0.000  -0.003   0.000  -0.003
 55        0.002   0.012   0.000   0.014
 56        0.002   0.012   0.000   0.014
 57        0.002   0.012   0.000   0.014
 58        0.002   0.012   0.000   0.014
 59        0.002   0.012   0.000   0.014
 60        0.002   0.012   0.000   0.014
 61        0.000  -0.003   0.000  -0.002
 62        0.000  -0.003   0.000  -0.002
 63        0.000  -0.003   0.000  -0.002
 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        0.014   0.128   0.000   0.142
 68        0.014   0.128   0.000   0.142
 69        0.014   0.128   0.000   0.142
 70        0.014   0.128   0.000   0.142
 71        0.014   0.128   0.000   0.142
 72        0.014   0.128   0.000   0.142
 73        0.015   0.108   0.000   0.122
 74        0.015   0.108   0.000   0.122
 75        0.015   0.108   0.000   0.122
 76        0.015   0.108   0.000   0.122
 77        0.015   0.108   0.000   0.122
 78        0.015   0.108   0.000   0.122
 79        0.004   0.056   0.000   0.060
 80        0.004   0.056   0.000   0.060
 81        0.004   0.056   0.000   0.060
 82        0.004   0.056   0.000   0.060
 83        0.004   0.056   0.000   0.060
 84        0.004   0.056   0.000   0.060
------------------------------------------------
tot        0.299   2.059  14.970  17.328
 
    FORLOC:  cpu time    0.0471: real time    0.0471
    FORNL :  cpu time    6.4449: real time    6.4707
    STRESS:  cpu time    8.1364: real time    8.1645
    FORCOR:  cpu time    0.3103: real time    0.3121
    OFIELD:  cpu time    0.0020: real time    0.0054

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

         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)   -5.72582

 E6    (eV) :    -3.9272
 E8    (eV) :    -1.7986
 % E8        : 31.41
    FORVDW:  cpu time    0.4057: real time    0.5850

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   198.31459   198.31459   198.31459
  Ewald   -4979.05203 -4976.99682 52933.50830     1.14354     0.15448     0.36896
  Hartree  2091.07362  2092.95548 55787.37059     1.03836     0.11793     0.37719
  E(xc)   -1506.90805 -1506.90742 -1494.48409     0.00040     0.00017    -0.00011
  Local   -1868.50876 -1872.43685************    -2.17584    -0.26700    -0.75323
  n-local  -666.54896  -666.55130  -685.88238    -0.00218    -0.00092     0.00111
  augment  1061.76007  1061.75748  1048.79370    -0.00013     0.00028    -0.00079
  Kinetic  5673.01050  5673.00467  5478.46519    -0.00301    -0.00457     0.00284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.17240    -3.17248    -5.02645    -0.00005     0.00001    -0.00003
  -------------------------------------------------------------------------------------
  Total      -0.03142    -0.03265     0.07615     0.00109     0.00039    -0.00405
  in kB      -0.01786    -0.01856     0.04330     0.00062     0.00022    -0.00230
  external pressure =        0.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2817.56
      direct lattice vectors                 reciprocal lattice vectors
    -0.000051478 -0.000010852 -6.765694949     0.000001136  0.000000210 -0.147804476
   -10.964539296-18.991328867 -0.000111175    -0.045602367 -0.026327334  0.000000389
   -10.963950925 18.990989166 -0.000057328    -0.045603183  0.026328747  0.000000305

  length of vectors
     6.765694949 21.929242899 21.928654528     0.147804476  0.052656475  0.052657888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.294E+03 0.436E+03 0.291E+02   -.293E+03 -.435E+03 -.280E+02   -.151E+01 -.108E+01 -.122E+01
   -.524E+03 0.371E+02 0.291E+02   0.523E+03 -.364E+02 -.280E+02   0.168E+01 -.771E+00 -.122E+01
   0.230E+03 -.473E+03 0.291E+02   -.230E+03 0.471E+03 -.280E+02   -.176E+00 0.185E+01 -.121E+01
   0.230E+03 0.473E+03 -.291E+02   -.230E+03 -.471E+03 0.280E+02   -.174E+00 -.185E+01 0.121E+01
   0.294E+03 -.436E+03 -.291E+02   -.293E+03 0.435E+03 0.280E+02   -.151E+01 0.108E+01 0.121E+01
   -.524E+03 -.372E+02 -.291E+02   0.523E+03 0.365E+02 0.280E+02   0.169E+01 0.770E+00 0.122E+01
   0.227E+02 -.465E+02 0.557E+02   -.224E+02 0.482E+02 -.613E+02   -.338E+00 -.168E+01 0.561E+01
   0.289E+02 0.429E+02 0.557E+02   -.305E+02 -.435E+02 -.613E+02   0.162E+01 0.546E+00 0.561E+01
   -.516E+02 0.354E+01 0.557E+02   0.529E+02 -.467E+01 -.613E+02   -.128E+01 0.113E+01 0.561E+01
   -.516E+02 -.354E+01 -.557E+02   0.529E+02 0.468E+01 0.613E+02   -.128E+01 -.113E+01 -.561E+01
   0.227E+02 0.465E+02 -.557E+02   -.224E+02 -.482E+02 0.613E+02   -.338E+00 0.168E+01 -.561E+01
   0.289E+02 -.429E+02 -.557E+02   -.305E+02 0.435E+02 0.613E+02   0.162E+01 -.546E+00 -.561E+01
   -.494E+02 0.396E+02 -.379E+02   0.508E+02 -.441E+02 0.412E+02   -.147E+01 0.448E+01 -.333E+01
   -.959E+01 -.626E+02 -.379E+02   0.127E+02 0.661E+02 0.412E+02   -.314E+01 -.351E+01 -.333E+01
   0.590E+02 0.230E+02 -.379E+02   -.636E+02 -.220E+02 0.412E+02   0.461E+01 -.966E+00 -.333E+01
   0.590E+02 -.230E+02 0.379E+02   -.636E+02 0.220E+02 -.412E+02   0.461E+01 0.966E+00 0.333E+01
   -.494E+02 -.396E+02 0.379E+02   0.509E+02 0.441E+02 -.412E+02   -.147E+01 -.448E+01 0.333E+01
   -.959E+01 0.626E+02 0.379E+02   0.127E+02 -.661E+02 -.412E+02   -.314E+01 0.351E+01 0.333E+01
   -.575E+02 0.393E+02 -.532E+02   0.588E+02 -.384E+02 0.587E+02   -.131E+01 -.956E+00 -.560E+01
   -.532E+01 -.694E+02 -.532E+02   0.382E+01 0.701E+02 0.588E+02   0.149E+01 -.661E+00 -.560E+01
   0.628E+02 0.301E+02 -.532E+02   -.626E+02 -.317E+02 0.588E+02   -.170E+00 0.162E+01 -.560E+01
   0.628E+02 -.301E+02 0.532E+02   -.626E+02 0.317E+02 -.588E+02   -.170E+00 -.162E+01 0.560E+01
   -.575E+02 -.393E+02 0.532E+02   0.588E+02 0.384E+02 -.588E+02   -.131E+01 0.956E+00 0.560E+01
   -.532E+01 0.694E+02 0.532E+02   0.383E+01 -.701E+02 -.588E+02   0.149E+01 0.661E+00 0.560E+01
   -.822E+02 0.248E+03 -.425E+01   0.819E+02 -.254E+03 0.234E+01   0.247E+00 0.554E+01 0.192E+01
   -.174E+03 -.195E+03 -.426E+01   0.179E+03 0.198E+03 0.234E+01   -.492E+01 -.256E+01 0.192E+01
   0.256E+03 -.531E+02 -.426E+01   -.261E+03 0.560E+02 0.234E+01   0.467E+01 -.298E+01 0.192E+01
   0.256E+03 0.531E+02 0.425E+01   -.261E+03 -.560E+02 -.233E+01   0.467E+01 0.298E+01 -.192E+01
   -.821E+02 -.248E+03 0.427E+01   0.819E+02 0.254E+03 -.235E+01   0.244E+00 -.554E+01 -.191E+01
   -.174E+03 0.195E+03 0.426E+01   0.179E+03 -.198E+03 -.234E+01   -.492E+01 0.255E+01 -.192E+01
   0.185E+03 -.886E+02 0.231E+02   -.186E+03 0.890E+02 -.227E+02   0.990E+00 -.379E+00 -.495E+00
   -.157E+02 0.204E+03 0.232E+02   0.159E+02 -.205E+03 -.227E+02   -.167E+00 0.104E+01 -.495E+00
   -.169E+03 -.116E+03 0.231E+02   0.170E+03 0.116E+03 -.226E+02   -.825E+00 -.665E+00 -.495E+00
   -.169E+03 0.116E+03 -.231E+02   0.170E+03 -.116E+03 0.227E+02   -.824E+00 0.668E+00 0.495E+00
   0.185E+03 0.886E+02 -.232E+02   -.186E+03 -.890E+02 0.227E+02   0.989E+00 0.378E+00 0.495E+00
   -.156E+02 -.204E+03 -.231E+02   0.158E+02 0.205E+03 0.226E+02   -.164E+00 -.105E+01 0.495E+00
   0.117E+03 -.916E+02 0.101E+03   -.118E+03 0.924E+02 -.102E+03   0.516E+00 -.752E+00 0.146E+01
   0.208E+02 0.147E+03 0.101E+03   -.212E+02 -.148E+03 -.102E+03   0.394E+00 0.821E+00 0.146E+01
   -.138E+03 -.556E+02 0.101E+03   0.139E+03 0.557E+02 -.102E+03   -.907E+00 -.708E-01 0.146E+01
   -.138E+03 0.556E+02 -.101E+03   0.139E+03 -.557E+02 0.102E+03   -.909E+00 0.710E-01 -.146E+01
   0.117E+03 0.916E+02 -.101E+03   -.118E+03 -.924E+02 0.102E+03   0.515E+00 0.751E+00 -.146E+01
   0.208E+02 -.147E+03 -.101E+03   -.212E+02 0.148E+03 0.102E+03   0.392E+00 -.820E+00 -.146E+01
   0.878E+02 -.135E+01 0.383E+01   -.881E+02 0.152E+01 -.392E+01   0.289E+00 -.171E+00 0.982E-01
   -.427E+02 0.767E+02 0.384E+01   0.427E+02 -.770E+02 -.393E+01   0.351E-02 0.337E+00 0.973E-01
   -.451E+02 -.753E+02 0.386E+01   0.454E+02 0.755E+02 -.395E+01   -.292E+00 -.163E+00 0.971E-01
   -.450E+02 0.753E+02 -.383E+01   0.454E+02 -.755E+02 0.392E+01   -.293E+00 0.164E+00 -.976E-01
   0.878E+02 0.135E+01 -.383E+01   -.881E+02 -.153E+01 0.393E+01   0.291E+00 0.171E+00 -.973E-01
   -.427E+02 -.767E+02 -.386E+01   0.427E+02 0.770E+02 0.395E+01   0.445E-02 -.336E+00 -.973E-01
   -.118E+03 0.139E+03 -.940E+02   0.118E+03 -.140E+03 0.944E+02   -.203E+00 0.753E+00 -.364E+00
   -.616E+02 -.172E+03 -.940E+02   0.622E+02 0.173E+03 0.944E+02   -.552E+00 -.554E+00 -.363E+00
   0.180E+03 0.327E+02 -.940E+02   -.181E+03 -.325E+02 0.944E+02   0.756E+00 -.201E+00 -.364E+00
   0.180E+03 -.327E+02 0.940E+02   -.181E+03 0.325E+02 -.944E+02   0.754E+00 0.200E+00 0.364E+00
   -.118E+03 -.139E+03 0.940E+02   0.119E+03 0.140E+03 -.944E+02   -.204E+00 -.756E+00 0.363E+00
   -.616E+02 0.172E+03 0.940E+02   0.622E+02 -.173E+03 -.944E+02   -.551E+00 0.554E+00 0.364E+00
   -.137E+03 0.169E+03 -.119E+03   0.138E+03 -.169E+03 0.121E+03   -.445E+00 -.989E-02 -.168E+01
   -.776E+02 -.203E+03 -.119E+03   0.774E+02 0.204E+03 0.121E+03   0.228E+00 -.382E+00 -.168E+01
   0.215E+03 0.344E+02 -.119E+03   -.215E+03 -.348E+02 0.121E+03   0.215E+00 0.389E+00 -.168E+01
   0.215E+03 -.344E+02 0.119E+03   -.215E+03 0.348E+02 -.121E+03   0.214E+00 -.390E+00 0.168E+01
   -.137E+03 -.169E+03 0.119E+03   0.138E+03 0.169E+03 -.121E+03   -.444E+00 0.682E-02 0.168E+01
   -.776E+02 0.203E+03 0.119E+03   0.774E+02 -.204E+03 -.121E+03   0.229E+00 0.380E+00 0.168E+01
   0.243E+03 -.163E+03 -.326E+02   -.248E+03 0.165E+03 0.356E+02   0.550E+01 -.143E+01 -.297E+01
   0.201E+02 0.292E+03 -.326E+02   -.186E+02 -.297E+03 0.356E+02   -.152E+01 0.548E+01 -.297E+01
   -.263E+03 -.129E+03 -.326E+02   0.267E+03 0.133E+03 0.356E+02   -.399E+01 -.405E+01 -.297E+01
   -.263E+03 0.129E+03 0.326E+02   0.267E+03 -.133E+03 -.356E+02   -.399E+01 0.405E+01 0.297E+01
   0.243E+03 0.163E+03 0.326E+02   -.248E+03 -.165E+03 -.356E+02   0.550E+01 0.143E+01 0.297E+01
   0.201E+02 -.292E+03 0.326E+02   -.186E+02 0.297E+03 -.356E+02   -.152E+01 -.548E+01 0.297E+01
   -.246E+03 0.324E+03 -.639E+02   0.254E+03 -.300E+03 0.804E+02   -.773E+01 -.244E+02 -.166E+02
   -.158E+03 -.375E+03 -.639E+02   0.133E+03 0.370E+03 0.804E+02   0.250E+02 0.549E+01 -.166E+02
   0.404E+03 0.509E+02 -.638E+02   -.387E+03 -.698E+02 0.804E+02   -.172E+02 0.189E+02 -.166E+02
   0.404E+03 -.509E+02 0.639E+02   -.387E+03 0.698E+02 -.804E+02   -.173E+02 -.189E+02 0.166E+02
   -.246E+03 -.325E+03 0.639E+02   0.254E+03 0.300E+03 -.804E+02   -.773E+01 0.244E+02 0.166E+02
   -.158E+03 0.375E+03 0.638E+02   0.133E+03 -.370E+03 -.804E+02   0.250E+02 -.549E+01 0.166E+02
   0.159E+03 -.141E+03 -.328E+02   -.134E+03 0.127E+03 0.479E+02   -.253E+02 0.139E+02 -.151E+02
   0.428E+02 0.208E+03 -.328E+02   -.434E+02 -.180E+03 0.480E+02   0.641E+00 -.289E+02 -.152E+02
   -.202E+03 -.672E+02 -.328E+02   0.177E+03 0.522E+02 0.479E+02   0.247E+02 0.150E+02 -.152E+02
   -.202E+03 0.672E+02 0.328E+02   0.177E+03 -.523E+02 -.479E+02   0.247E+02 -.150E+02 0.151E+02
   0.159E+03 0.141E+03 0.328E+02   -.134E+03 -.127E+03 -.480E+02   -.253E+02 -.139E+02 0.152E+02
   0.428E+02 -.208E+03 0.328E+02   -.434E+02 0.180E+03 -.479E+02   0.648E+00 0.289E+02 0.152E+02
   0.216E+03 0.493E+03 0.123E+03   -.229E+03 -.511E+03 -.162E+03   0.124E+02 0.183E+02 0.384E+02
   -.535E+03 -.589E+02 0.123E+03   0.557E+03 0.572E+02 -.162E+03   -.220E+02 0.164E+01 0.384E+02
   0.318E+03 -.434E+03 0.123E+03   -.328E+03 0.454E+03 -.162E+03   0.960E+01 -.199E+02 0.384E+02
   0.318E+03 0.434E+03 -.123E+03   -.328E+03 -.454E+03 0.162E+03   0.961E+01 0.199E+02 -.384E+02
   0.216E+03 -.493E+03 -.123E+03   -.229E+03 0.511E+03 0.162E+03   0.124E+02 -.183E+02 -.384E+02
   -.535E+03 0.589E+02 -.123E+03   0.557E+03 -.572E+02 0.162E+03   -.220E+02 -.164E+01 -.384E+02
 -----------------------------------------------------------------------------------------------
   0.194E-04 0.908E-03 0.443E-02   0.000E+00 -.711E-13 0.313E-12   0.322E-02 0.541E-03 0.415E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.43616      5.48188     -5.68654         0.004592     -0.010575     -0.016418
     -9.99347      6.34548     -1.17600         0.003913      0.008692     -0.017494
    -11.46270      7.16306     -3.43123        -0.011387      0.000833     -0.013030
    -11.46301     -7.16342     -1.07935        -0.009952     -0.001397      0.014869
    -11.43645     -5.48226     -5.58982         0.005986      0.010212      0.014968
     -9.99382     -6.34578     -3.33466         0.007021     -0.010470      0.016206
    -14.97308      8.68406     -1.53794        -0.003783      0.012921     -0.000327
    -10.99835      1.68113     -3.79349        -0.008189     -0.008977      0.004521
     -6.92097      8.62529     -6.04864         0.011778     -0.002821      0.002892
     -6.92141     -8.62551     -5.22790         0.012905      0.003224      0.000016
    -14.97351     -8.68468     -2.97239        -0.003756     -0.011349     -0.004934
    -10.99837     -1.68145     -0.71721        -0.008567      0.008681     -0.002995
     -9.82052      0.06361     -6.74592        -0.001081      0.004379      0.002775
     -6.10914     10.45410     -2.23543        -0.002710     -0.002197      0.002535
    -16.96303      8.47300     -4.49058         0.004966     -0.001800      0.001682
    -16.96314     -8.47345     -0.02000         0.004471      0.001504     -0.002934
     -9.82050     -0.06392     -4.53040        -0.000634     -0.003627     -0.002670
     -6.10930    -10.45439     -2.27527        -0.004184      0.003713     -0.001641
     -9.83605      2.35058     -5.78808         0.009194      0.008369     -0.008645
     -8.08181      9.29695     -1.27771        -0.012222      0.004846     -0.004201
    -14.97459      7.34296     -3.53277         0.002271     -0.012087     -0.007960
    -14.97480     -7.34335     -0.97780         0.002543      0.012499      0.007548
     -9.83627     -2.35085     -5.48816         0.010304     -0.007937      0.004859
     -8.08212     -9.29724     -3.23305        -0.011434     -0.004341      0.007724
    -10.37758      3.31889     -0.85792         0.008931     -0.001370     -0.001413
     -8.64945      8.34374     -3.11293        -0.004553      0.006029     -0.004039
    -13.86514      7.32789     -5.36816        -0.007393     -0.006583     -0.001453
    -13.86551     -7.32826     -5.90797        -0.004946      0.006557      0.001371
    -10.37792     -3.31909     -3.65293         0.006506     -0.002756      0.005107
     -8.64983     -8.34398     -1.39768        -0.001511     -0.008189      0.001147
    -13.89141      7.71709     -6.74272         0.002919      0.005672     -0.007499
    -10.70155      3.10158     -2.23247        -0.005978     -0.004027     -0.009705
     -8.29923      8.17173     -4.48753         0.000696     -0.005236     -0.007152
     -8.29962     -8.17213     -0.02312         0.001690      0.005200      0.007072
    -13.89174     -7.71746     -4.53341         0.001835     -0.006660      0.009318
    -10.70202     -3.10182     -2.27834        -0.004980     -0.001225      0.007325
    -15.01850      8.37630     -0.49351         0.001257      0.004072     -0.002892
    -10.70902      1.79580     -2.74894        -0.004771     -0.002992     -0.003038
     -7.16492      8.81840     -5.00412         0.005548     -0.003142     -0.003459
     -7.16524     -8.81871     -6.27233         0.003405      0.003947      0.001654
    -15.01885     -8.37680     -4.01695        -0.000100     -0.006748      0.004369
    -10.70915     -1.79615     -1.76173        -0.005579      0.004337      0.003040
    -16.13806      8.66978     -6.48060         0.001120     -0.001769      0.007543
    -10.40342      0.67953     -1.97017         0.000268      0.005606      0.004652
     -6.35106      9.64122     -4.22536        -0.001419      0.000373      0.003702
     -6.35129     -9.64149     -0.28526        -0.002287     -0.000684     -0.006922
    -16.13834     -8.67031     -4.79574         0.004620      0.002372     -0.005118
    -10.40349     -0.67989     -2.54046         0.000252     -0.002813     -0.004170
    -10.09295      0.91009     -0.61183         0.004283     -0.000374      0.007089
     -6.70588      9.79490     -2.86707        -0.002807      0.003203      0.007982
    -16.09371      8.28571     -5.12221        -0.001403     -0.004165      0.007322
    -16.09389     -8.28616     -6.15409        -0.001929      0.002933     -0.007245
    -10.09301     -0.91032     -3.89876         0.004461     -0.000903     -0.008254
     -6.70610     -9.79512     -1.64364        -0.001647     -0.003195     -0.006935
    -10.08692      2.18469     -0.06968         0.007079     -0.002471      0.003274
     -7.81259      9.16268     -2.32487        -0.003453      0.005344      0.000376
    -14.99283      7.64328     -4.58003        -0.004148     -0.005754      0.001282
    -14.99308     -7.64362     -6.69623        -0.005366      0.004952     -0.001088
    -10.08715     -2.18487     -4.44097         0.007281      0.000422     -0.002540
     -7.81287     -9.16290     -2.18580        -0.004070     -0.006955     -0.003330
    -12.76441      7.47603     -0.88827         0.007401      0.004023     -0.008107
    -11.05635      4.19806     -3.14368        -0.005833      0.004685     -0.007319
     -9.07161      7.31630     -5.39874         0.001561     -0.007644     -0.007035
     -9.07193     -7.31669     -5.87759        -0.001373      0.007168      0.008564
    -12.76477     -7.47646     -3.62217         0.007035     -0.003106      0.006053
    -11.05668     -4.19844     -1.36713        -0.008898     -0.004047      0.005411
    -10.30728      4.53113     -0.28343         0.018048      0.013638     -0.008630
     -9.73449      7.79842     -2.53838        -0.018668      0.011058     -0.007524
    -12.85046      6.66090     -4.79353        -0.000356     -0.021051     -0.007282
    -12.85079     -6.66129     -6.48244         0.001797      0.023535      0.006453
    -10.30762     -4.53143     -4.22748         0.018488     -0.009476      0.006835
     -9.73479     -7.79872     -1.97232        -0.018093     -0.009411      0.006114
    -11.74597      6.83498     -0.41482         0.000471     -0.003409     -0.006363
    -11.01057      5.40049     -2.67002        -0.000725      0.003386     -0.006930
    -10.13586      6.75479     -4.92503        -0.003339     -0.001521     -0.007196
    -10.13633     -6.75525     -6.35105        -0.001311      0.001177      0.004984
    -11.74631     -6.83562     -4.09582         0.002317      0.004203      0.009923
    -11.01091     -5.40087     -1.84088         0.003593      0.000390      0.011672
    -11.40164      3.98084     -4.35003        -0.013467     -0.006937     -0.006877
     -8.71078      7.12573     -6.60504         0.010504     -0.010201     -0.002344
    -12.77981      7.88378     -2.09457         0.003602      0.014686     -0.004526
    -12.78026     -7.88409     -2.41582         0.001302     -0.012859      0.006463
    -11.40212     -3.98123     -0.16083        -0.013058      0.006092      0.006424
     -8.71110     -7.12612     -4.67130         0.013142      0.010321      0.006513
 -----------------------------------------------------------------------------------
    total drift:                                0.003244      0.001448      0.008578


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -611.83297753 eV

  energy  without entropy=     -611.83297753  energy(sigma->0) =     -611.83297753
 


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


    POTLOK:  cpu time    0.3987: real time    0.3991


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


 stress matrix after NEB project (eV)
     -0.03142      0.00109     -0.00405
      0.00109     -0.03265      0.00039
     -0.00405      0.00039      0.07615
  FORCES: max atom, RMS     0.024470    0.012389
  FORCE total and by dimension    0.113543    0.023535
  Stress total and by dimension    0.088808    0.076149
 writing wavefunctions
     LOOP+:  cpu time   69.7116: real time   70.1847
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.308   0.394   7.159   7.861
  2        0.308   0.394   7.159   7.861
  3        0.308   0.394   7.159   7.862
  4        0.308   0.394   7.159   7.861
  5        0.308   0.394   7.159   7.861
  6        0.308   0.394   7.159   7.862
  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   0.048   0.000   0.690
 13        0.648   0.046   0.000   0.694
 14        0.648   0.046   0.000   0.694
 15        0.648   0.046   0.000   0.694
 16        0.648   0.046   0.000   0.694
 17        0.648   0.046   0.000   0.694
 18        0.648   0.046   0.000   0.694
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.854   1.711   0.000   2.565
 26        0.854   1.711   0.000   2.565
 27        0.854   1.711   0.000   2.565
 28        0.854   1.711   0.000   2.565
 29        0.854   1.711   0.000   2.565
 30        0.854   1.711   0.000   2.565
 31        0.859   1.791   0.000   2.650
 32        0.859   1.791   0.000   2.650
 33        0.859   1.791   0.000   2.650
 34        0.859   1.791   0.000   2.650
 35        0.859   1.791   0.000   2.650
 36        0.859   1.791   0.000   2.650
 37        0.871   1.769   0.000   2.640
 38        0.871   1.768   0.000   2.640
 39        0.871   1.769   0.000   2.640
 40        0.871   1.769   0.000   2.640
 41        0.871   1.768   0.000   2.640
 42        0.871   1.769   0.000   2.640
 43        0.860   1.779   0.000   2.639
 44        0.860   1.779   0.000   2.639
 45        0.860   1.779   0.000   2.639
 46        0.860   1.779   0.000   2.639
 47        0.860   1.779   0.000   2.639
 48        0.860   1.779   0.000   2.639
 49        0.871   1.764   0.000   2.635
 50        0.871   1.764   0.000   2.635
 51        0.871   1.764   0.000   2.635
 52        0.871   1.764   0.000   2.635
 53        0.871   1.764   0.000   2.635
 54        0.871   1.764   0.000   2.635
 55        0.871   1.784   0.000   2.654
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.654
 58        0.871   1.784   0.000   2.654
 59        0.871   1.784   0.000   2.655
 60        0.871   1.784   0.000   2.654
 61        0.863   1.701   0.000   2.564
 62        0.863   1.701   0.000   2.564
 63        0.863   1.701   0.000   2.564
 64        0.863   1.701   0.000   2.564
 65        0.863   1.701   0.000   2.564
 66        0.863   1.701   0.000   2.564
 67        1.550   3.557   0.000   5.107
 68        1.550   3.557   0.000   5.106
 69        1.550   3.557   0.000   5.107
 70        1.550   3.557   0.000   5.107
 71        1.550   3.557   0.000   5.106
 72        1.550   3.557   0.000   5.107
 73        1.562   3.601   0.000   5.164
 74        1.562   3.601   0.000   5.164
 75        1.562   3.601   0.000   5.164
 76        1.562   3.601   0.000   5.164
 77        1.562   3.601   0.000   5.164
 78        1.562   3.601   0.000   5.164
 79        1.571   3.562   0.000   5.133
 80        1.571   3.562   0.000   5.133
 81        1.571   3.562   0.000   5.133
 82        1.571   3.562   0.000   5.133
 83        1.571   3.562   0.000   5.133
 84        1.571   3.562   0.000   5.133
------------------------------------------------
tot       77.829 141.313  42.953 262.095
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.011   0.019   2.495   2.525
  2        0.011   0.019   2.495   2.525
  3        0.011   0.019   2.495   2.525
  4        0.011   0.019   2.495   2.525
  5        0.011   0.019   2.495   2.525
  6        0.011   0.019   2.495   2.525
  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        0.000  -0.001   0.000  -0.001
 28        0.000  -0.001   0.000  -0.001
 29        0.000  -0.001   0.000  -0.001
 30        0.000  -0.001   0.000  -0.001
 31        0.003   0.016   0.000   0.019
 32        0.003   0.016   0.000   0.019
 33        0.003   0.016   0.000   0.019
 34        0.003   0.016   0.000   0.019
 35        0.003   0.016   0.000   0.019
 36        0.003   0.016   0.000   0.019
 37        0.000   0.001   0.000   0.001
 38        0.000   0.001   0.000   0.001
 39        0.000   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 41        0.000   0.001   0.000   0.001
 42        0.000   0.001   0.000   0.001
 43        0.001   0.009   0.000   0.010
 44        0.001   0.009   0.000   0.010
 45        0.001   0.009   0.000   0.010
 46        0.001   0.009   0.000   0.010
 47        0.001   0.009   0.000   0.010
 48        0.001   0.009   0.000   0.010
 49        0.000  -0.003   0.000  -0.003
 50        0.000  -0.003   0.000  -0.003
 51        0.000  -0.003   0.000  -0.003
 52        0.000  -0.003   0.000  -0.003
 53        0.000  -0.003   0.000  -0.003
 54        0.000  -0.003   0.000  -0.003
 55        0.002   0.012   0.000   0.014
 56        0.002   0.012   0.000   0.014
 57        0.002   0.012   0.000   0.014
 58        0.002   0.012   0.000   0.014
 59        0.002   0.012   0.000   0.014
 60        0.002   0.012   0.000   0.014
 61        0.000  -0.003   0.000  -0.002
 62        0.000  -0.003   0.000  -0.002
 63        0.000  -0.003   0.000  -0.002
 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        0.014   0.128   0.000   0.142
 68        0.014   0.128   0.000   0.142
 69        0.014   0.128   0.000   0.142
 70        0.014   0.128   0.000   0.142
 71        0.014   0.128   0.000   0.142
 72        0.014   0.128   0.000   0.142
 73        0.015   0.108   0.000   0.122
 74        0.015   0.108   0.000   0.122
 75        0.015   0.108   0.000   0.122
 76        0.015   0.108   0.000   0.122
 77        0.015   0.108   0.000   0.122
 78        0.015   0.108   0.000   0.122
 79        0.004   0.056   0.000   0.060
 80        0.004   0.056   0.000   0.060
 81        0.004   0.056   0.000   0.060
 82        0.004   0.056   0.000   0.060
 83        0.004   0.056   0.000   0.060
 84        0.004   0.056   0.000   0.060
------------------------------------------------
tot        0.299   2.059  14.970  17.328
 

 total amount of memory used by VASP on root node   134787. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23347. kBytes
   fftplans  :       8080. kBytes
   grid      :      22210. kBytes
   one-center:        279. kBytes
   wavefun   :      50871. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      141.065
                            User time (sec):      137.554
                          System time (sec):        3.511
                         Elapsed time (sec):      144.319
  
                   Maximum memory used (kb):      284712.
                   Average memory used (kb):           0.
  
                          Minor page faults:        77163
                          Major page faults:            6
                 Voluntary context switches:        27510
