 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.29  22:31:52
 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 Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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: Fe  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: Fe  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.832  0.375  0.666-  73 2.02  75 2.04  79 2.04  69 2.04  67 2.15   3 2.80   2 2.80
   2  0.165  0.290  0.625-  74 2.02  73 2.04  80 2.04  67 2.04  68 2.15   3 2.80   1 2.80
   3  0.499  0.334  0.710-  75 2.02  74 2.04  81 2.04  68 2.04  69 2.15   2 2.80   1 2.80
   4  0.168  0.710  0.334-  76 2.02  78 2.04  82 2.04  72 2.04  70 2.15   6 2.80   5 2.80
   5  0.835  0.666  0.375-  77 2.02  76 2.04  83 2.04  70 2.04  71 2.15   4 2.80   6 2.80
   6  0.501  0.625  0.290-  78 2.02  77 2.04  84 2.04  71 2.04  72 2.15   4 2.80   5 2.80
   7  0.221  0.453  0.911-  37 1.09
   8  0.554  0.457  0.547-  38 1.09
   9  0.887  0.089  0.543-  39 1.09
  10  0.779  0.543  0.089-  40 1.09
  11  0.446  0.911  0.453-  41 1.09
  12  0.113  0.547  0.457-  42 1.09
  13  0.002  0.447  0.449-  49 1.09
  14  0.335  0.002  0.553-  50 1.09
  15  0.668  0.551  0.998-  51 1.09
  16  0.998  0.998  0.551-  52 1.09
  17  0.665  0.449  0.447-  53 1.09
  18  0.332  0.553  0.002-  54 1.09
  19  0.861  0.386  0.507-  55 1.09
  20  0.194  0.122  0.614-  56 1.09
  21  0.528  0.493  0.878-  57 1.09
  22  0.139  0.878  0.493-  58 1.09
  23  0.806  0.507  0.386-  59 1.09
  24  0.472  0.614  0.122-  60 1.09
  25  0.127  0.383  0.557-  67 1.34  55 1.41  32 1.44
  26  0.460  0.174  0.617-  68 1.34  56 1.41  33 1.44
  27  0.793  0.443  0.826-  69 1.34  57 1.41  31 1.44
  28  0.873  0.826  0.443-  70 1.34  58 1.41  35 1.44
  29  0.540  0.557  0.383-  71 1.34  59 1.41  36 1.44
  30  0.207  0.617  0.174-  72 1.34  60 1.41  34 1.44
  31  0.994  0.433  0.837-  37 1.41  27 1.44  61 1.46
  32  0.328  0.403  0.567-  38 1.41  25 1.44  62 1.46
  33  0.661  0.163  0.597-  39 1.41  26 1.44  63 1.46
  34  0.006  0.597  0.163-  40 1.41  30 1.44  64 1.46
  35  0.672  0.837  0.433-  41 1.41  28 1.44  65 1.46
  36  0.339  0.567  0.403-  42 1.41  29 1.44  66 1.46
  37  0.069  0.464  0.905-   7 1.09  43 1.39  31 1.41
  38  0.402  0.441  0.536-   8 1.09  44 1.39  32 1.41
  39  0.735  0.095  0.559-   9 1.09  45 1.39  33 1.41
  40  0.931  0.559  0.095-  10 1.09  46 1.39  34 1.41
  41  0.598  0.905  0.464-  11 1.09  47 1.39  35 1.41
  42  0.265  0.536  0.441-  12 1.09  48 1.39  36 1.41
  43  0.957  0.507  0.964-  37 1.39  51 1.42  46 1.48
  44  0.291  0.458  0.493-  38 1.39  49 1.42  48 1.48
  45  0.624  0.036  0.542-  39 1.39  50 1.42  47 1.48
  46  0.043  0.542  0.036-  40 1.39  54 1.42  43 1.48
  47  0.709  0.964  0.507-  41 1.39  52 1.42  45 1.48
  48  0.376  0.493  0.458-  42 1.39  53 1.42  44 1.48
  49  0.093  0.437  0.484-  13 1.09  55 1.38  44 1.42
  50  0.426  0.047  0.563-  14 1.09  56 1.38  45 1.42
  51  0.759  0.516  0.953-  15 1.09  57 1.38  43 1.42
  52  0.907  0.953  0.516-  16 1.09  58 1.38  47 1.42
  53  0.574  0.484  0.437-  17 1.09  59 1.38  48 1.42
  54  0.241  0.563  0.047-  18 1.09  60 1.38  46 1.42
  55  0.013  0.402  0.515-  19 1.09  49 1.38  25 1.41
  56  0.347  0.114  0.598-  20 1.09  50 1.38  26 1.41
  57  0.680  0.485  0.886-  21 1.09  51 1.38  27 1.41
  58  0.987  0.886  0.485-  22 1.09  52 1.38  28 1.41
  59  0.653  0.515  0.402-  23 1.09  53 1.38  29 1.41
  60  0.320  0.598  0.114-  24 1.09  54 1.38  30 1.41
  61  0.133  0.394  0.780-  81 1.28  73 1.31  31 1.46
  62  0.466  0.386  0.606-  79 1.28  74 1.31  32 1.46
  63  0.799  0.220  0.614-  80 1.28  75 1.31  33 1.46
  64  0.867  0.614  0.220-  84 1.28  76 1.31  34 1.46
  65  0.534  0.780  0.394-  82 1.28  77 1.31  35 1.46
  66  0.201  0.606  0.386-  83 1.28  78 1.31  36 1.46
  67  0.041  0.346  0.583-  25 1.34   2 2.04   1 2.15
  68  0.374  0.237  0.654-  26 1.34   3 2.04   2 2.15
  69  0.707  0.417  0.763-  27 1.34   1 2.04   3 2.15
  70  0.959  0.763  0.417-  28 1.34   5 2.04   4 2.15
  71  0.626  0.583  0.346-  29 1.34   6 2.04   5 2.15
  72  0.293  0.654  0.237-  30 1.34   4 2.04   6 2.15
  73  0.081  0.377  0.716-  61 1.31   1 2.02   2 2.04
  74  0.415  0.339  0.623-  62 1.31   2 2.02   3 2.04
  75  0.748  0.284  0.661-  63 1.31   3 2.02   1 2.04
  76  0.919  0.661  0.284-  64 1.31   4 2.02   5 2.04
  77  0.585  0.716  0.377-  65 1.31   5 2.02   6 2.04
  78  0.252  0.623  0.339-  66 1.31   6 2.02   4 2.04
  79  0.636  0.412  0.622-  62 1.28   1 2.04
  80  0.969  0.210  0.588-  63 1.28   2 2.04
  81  0.303  0.378  0.790-  61 1.28   3 2.04
  82  0.364  0.790  0.378-  65 1.28   4 2.04
  83  0.031  0.622  0.412-  66 1.28   5 2.04
  84  0.697  0.588  0.210-  64 1.28   6 2.04
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000 -0.000000 -0.036393      2.000000
  0.000000 -0.000000 -0.072786      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=  19074
   dimension x,y,z NGX =    54 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   108 NGYF=  336 NGZF=  336
   support grid    NGXF=   108 NGYF=  336 NGZF=  336
   ions per type =               6  18  42  18
 NGX,Y,Z   is equivalent  to a cutoff of  13.07, 12.70, 12.70 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.14, 25.40, 25.40 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  164 NGZ =  164
 SYSTEM =  unknown system                          
 POSCAR =  Fe  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.  12.77 40.88 40.88*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=  -0.108E-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 =  55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   8.00  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 =     342.0000    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.               =      34.24       231.06
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.805034  1.521294  8.817662  0.648080
  Thomas-Fermi vector in A             =   1.913203
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


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


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


  energy-cutoff  :      520.00
  volume of cell :     2876.13
      direct lattice vectors                 reciprocal lattice vectors
     0.000026702  0.000000000 -6.869500000     0.000000384 -0.000000222 -0.145571002
   -10.993763287-19.041626822  0.000000000    -0.045480214 -0.026258328 -0.000000177
   -10.993848312 19.041675904 -0.000058072    -0.045480097  0.026258125 -0.000000177

  length of vectors
     6.869500000 21.987414201 21.987499220     0.145571002  0.052516185  0.052515982


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2876.13
      direct lattice vectors                 reciprocal lattice vectors
     0.000026702  0.000000000 -6.869500000     0.000000384 -0.000000222 -0.145571002
   -10.993763287-19.041626822  0.000000000    -0.045480214 -0.026258328 -0.000000177
   -10.993848312 19.041675904 -0.000058072    -0.045480097  0.026258125 -0.000000177

  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
   0.00000010 -0.00000006 -0.03639275       0.500
   0.00000019 -0.00000011 -0.07278550       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) 
   0.83208113  0.37532934  0.66582329
   0.16541724  0.29049442  0.62467276
   0.49874791  0.33417779  0.70950786
   0.16791915  0.70950765  0.33417646
   0.83458450  0.66582250  0.37532692
   0.50124945  0.62467291  0.29049221
   0.22066629  0.45344059  0.91087553
   0.55400950  0.45743450  0.54655731
   0.88734093  0.08912489  0.54257214
   0.77932234  0.54256877  0.08912514
   0.44599515  0.91087723  0.45344298
   0.11266518  0.54655516  0.45743082
   0.00172267  0.44727986  0.44937778
   0.33505028  0.00209897  0.55272487
   0.66837500  0.55061534  0.99790018
   0.99828634  0.99790063  0.55061915
   0.66495582  0.44937683  0.44727607
   0.33161364  0.55271623  0.00209730
   0.86090116  0.38572468  0.50742988
   0.19423602  0.12170605  0.61428423
   0.52755499  0.49256593  0.87829489
   0.13910640  0.87829414  0.49256690
   0.80577009  0.50742469  0.38571613
   0.47243510  0.61427484  0.12170264
   0.12677890  0.38265328  0.55694000
   0.46011415  0.17428745  0.61735410
   0.79343796  0.44306066  0.82571334
   0.87322575  0.82571368  0.44305983
   0.53989050  0.55693673  0.38264707
   0.20655504  0.61734987  0.17428539
   0.99440591  0.43316718  0.83656595
   0.32774832  0.40339962  0.56683325
   0.66108092  0.16343422  0.59660733
   0.00558563  0.59660436  0.16343349
   0.67225487  0.83656680  0.43316685
   0.33892373  0.56682988  0.40339428
   0.06879211  0.46424046  0.90541472
   0.40213100  0.44117374  0.53575881
   0.73546219  0.09458588  0.55883206
   0.93120089  0.55882802  0.09458488
   0.59787074  0.90541537  0.46424178
   0.26454245  0.53575630  0.44117028
   0.95723910  0.50683646  0.96446714
   0.29058321  0.45762884  0.49316077
   0.62391273  0.03553247  0.54237432
   0.04275099  0.54237006  0.03553197
   0.70942144  0.96446781  0.50683964
   0.37609483  0.49315989  0.45762656
   0.09275666  0.43691256  0.48385688
   0.42608739  0.04694586  0.56309306
   0.75941257  0.51613940  0.95305444
   0.90725090  0.95305486  0.51614180
   0.57391872  0.48385474  0.43690805
   0.24057898  0.56308610  0.04694363
   0.01323387  0.40175985  0.51541530
   0.34656747  0.11365599  0.59824750
   0.67989352  0.48458200  0.88634371
   0.98676932  0.88634348  0.48458244
   0.65343717  0.51541160  0.40175326
   0.32009948  0.59824021  0.11365422
   0.13253581  0.39394470  0.77955312
   0.46587449  0.38560894  0.60605703
   0.79920727  0.22044856  0.61439651
   0.86745865  0.61439613  0.22044761
   0.53412725  0.77955284  0.39394349
   0.20079447  0.60605396  0.38560489
   0.04060065  0.34602961  0.58310186
   0.37393435  0.23707295  0.65397629
   0.70726191  0.41690002  0.76292836
   0.95940255  0.76292828  0.41689794
   0.62606884  0.58309949  0.34602432
   0.29273255  0.65397381  0.23707027
   0.08116725  0.37696689  0.71581372
   0.41450671  0.33884710  0.62303445
   0.74783632  0.28418732  0.66115446
   0.91882721  0.66115696  0.28418633
   0.58549503  0.71581353  0.37696546
   0.25216250  0.62303451  0.33884521
   0.63598572  0.41220099  0.62216675
   0.96932031  0.20996544  0.58780559
   0.30264708  0.37783586  0.79003547
   0.36401602  0.79003604  0.37783499
   0.03068288  0.62216256  0.41219624
   0.69734738  0.58780507  0.20996549
 
 position of ions in cartesian coordinates  (Angst):
 -11.44622000  5.53151000 -5.71602000
 -10.06118000  6.36333000 -1.13637000
 -11.47408000  7.14693000 -3.42619000
 -11.47404000 -7.14690000 -1.15354000
 -11.44616000 -5.53149000 -5.73320000
 -10.06112000 -6.36333000 -3.44335000
 -14.99904000  8.71035000 -1.51592000
 -11.03768000  1.69707000 -3.80580000
  -6.94475000  8.63440000 -6.09562000
  -6.94468000 -8.63430000 -5.35356000
 -14.99904000 -8.71027000 -3.06379000
 -11.03762000 -1.69705000 -0.77398000
  -9.85768000  0.03997000 -0.01186000
  -6.09964000 10.48484000 -2.30166000
 -17.02408000  8.51708000 -4.59146000
 -17.02408000 -8.51694000 -6.85776000
  -9.85761000 -0.03998000 -4.56794000
  -6.09948000-10.48468000 -2.27802000
  -9.81915000  2.31749000 -5.91399000
  -8.09135000  9.37952000 -1.33434000
 -15.07098000  7.34495000 -3.62409000
 -15.07096000 -7.34485000 -0.95562000
  -9.81899000 -2.31751000 -5.53526000
  -8.09116000 -9.37937000 -3.24540000
 -10.32971000  3.31873000 -0.87094000
  -8.70316000  8.43674000 -3.16079000
 -13.94865000  7.28637000 -5.45057000
 -13.94861000 -7.28633000 -5.99865000
 -10.32958000 -3.31874000 -3.70880000
  -8.70306000 -8.43666000 -1.41894000
 -13.95919000  7.68141000 -6.83112000
 -10.66655000  3.11207000 -2.25150000
  -8.35575000  8.24835000 -4.54133000
  -8.35569000 -8.24827000 -0.03838000
 -13.95917000 -7.68137000 -4.61808000
 -10.66644000 -3.11206000 -2.32826000
 -15.05774000  8.40072000 -0.47262000
 -10.74020000  1.80108000 -2.76247000
  -7.18355000  8.84003000 -5.05229000
  -7.18345000 -8.83994000 -6.39689000
 -15.05771000 -8.40064000 -4.10710000
 -10.74013000 -1.80105000 -1.81730000
 -16.17522000  8.71408000 -6.57581000
 -10.45279000  0.67661000 -1.99619000
  -6.35340000  9.65112000 -4.28600000
  -6.35332000 -9.65102000 -0.29368000
 -16.17523000 -8.71396000 -4.87340000
 -10.45275000 -0.67659000 -2.58361000
 -10.12276000  0.89392000 -0.63722000
  -6.70666000  9.82831000 -2.92704000
 -16.15203000  8.31962000 -5.21684000
 -16.15202000 -8.31951000 -6.23239000
 -10.12267000 -0.89392000 -3.94256000
  -6.70652000 -9.82819000 -1.65266000
 -10.08325000  2.16421000 -0.09094000
  -7.82654000  9.22744000 -2.38078000
 -15.07169000  7.65024000 -4.67058000
 -15.07165000 -7.65016000 -6.77864000
 -10.08311000 -2.16422000 -4.48881000
  -7.82640000 -9.22730000 -2.19893000
 -12.90122000  7.34265000 -0.91050000
 -10.90218000  4.19772000 -3.20036000
  -9.17812000  7.50144000 -5.49019000
  -9.17807000 -7.50141000 -5.95902000
 -12.90116000 -7.34261000 -3.66921000
 -10.90209000 -4.19769000 -1.37938000
 -10.21470000  4.51427000 -0.27894000
  -9.79603000  7.93855000 -2.56878000
 -12.97080000  6.58898000 -4.85858000
 -12.97074000 -6.58896000 -6.59064000
 -10.21458000 -4.51428000 -4.30080000
  -9.79594000 -7.93851000 -2.01094000
 -12.01383000  6.45223000 -0.55762000
 -10.57474000  5.41142000 -2.84749000
 -10.39290000  7.17810000 -5.13730000
 -10.39288000 -7.17812000 -6.31190000
 -12.01377000 -6.45220000 -4.02208000
 -10.57470000 -5.41141000 -1.73225000
 -11.37163000  3.99812000 -4.36894000
  -8.77053000  7.19472000 -6.65878000
 -12.83936000  7.84899000 -2.07908000
 -12.83932000 -7.84896000 -2.50063000
 -11.37153000 -3.99808000 -0.21080000
  -8.77050000 -7.19467000 -4.79044000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   77431
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:   77456
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:   77558

 maximum and minimum number of plane-waves per node :      7782     7695

 maximum number of plane-waves:     77558
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   40   IZMAX=   40
   IXMIN=  -13   IYMIN=  -40   IZMIN=  -40

 NGX is ok and might be reduce to  52
 NGY is ok and might be reduce to 162
 NGZ is ok and might be reduce to 162

 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   153100. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23838. kBytes
   fftplans  :      11690. kBytes
   grid      :      35363. kBytes
   one-center:        279. kBytes
   wavefun   :      51930. kBytes
 
     INWAV:  cpu time    6.2497: real time    6.2510
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 81   NGZ = 81
  (NGX  =108   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          774 (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    0.0052: real time    0.0079


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


    POTLOK:  cpu time    0.4824: real time    0.4845
    SETDIJ:  cpu time    0.0319: real time    0.0403
    TRIAL :  cpu time    7.7051: real time    7.7581
    CORREC:  cpu time    2.8660: real time    2.8768
    CHARGE:  cpu time    0.6161: real time    0.6174
    --------------------------------------------
      LOOP:  cpu time   11.7241: real time   11.8000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6169448E+03  (-0.4722261E-06)
 number of electron     342.0000005 magnetization      24.0000000
 augmentation part       41.4791601 magnetization      16.8728995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       218.98559978
  Ewald energy   TEWEN  =     40176.21411390
  -Hartree energ DENC   =    -56066.67099301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1171.79752451
  PAW double counting   =     30639.37333711   -30763.03630622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3746.94692934
  atomic energy  EATOM  =     17753.33883657
  ---------------------------------------------------
  free energy    TOTEN  =      -616.94481671 eV

  energy without entropy =     -616.94481671  energy(sigma->0) =     -616.94481671


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




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


    POTLOK:  cpu time    0.4797: real time    0.4808
    SETDIJ:  cpu time    0.0170: real time    0.0170
    TRIAL :  cpu time    7.7539: real time    7.7848
    CORREC:  cpu time    2.8302: real time    2.8389
    CHARGE:  cpu time    0.6161: real time    0.6165
    --------------------------------------------
      LOOP:  cpu time   11.6977: real time   11.7393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4752401E-06  (-0.3800165E-06)
 number of electron     342.0000005 magnetization      24.0000000
 augmentation part       41.4791881 magnetization      16.8729100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       218.98559978
  Ewald energy   TEWEN  =     40176.21411390
  -Hartree energ DENC   =    -56066.67695484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1171.79753683
  PAW double counting   =     30639.40162426   -30763.06623203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3746.93934164
  atomic energy  EATOM  =     17753.33883657
  ---------------------------------------------------
  free energy    TOTEN  =      -616.94481719 eV

  energy without entropy =     -616.94481719  energy(sigma->0) =     -616.94481719


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


  average scaling for gradient   1.0091


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -52.6043       2 -52.6051       3 -52.6069       4 -52.6051       5 -52.6037
       6 -52.6062       7 -40.5434       8 -40.5429       9 -40.5431      10 -40.5432
      11 -40.5431      12 -40.5431      13 -40.6890      14 -40.6889      15 -40.6893
      16 -40.6892      17 -40.6890      18 -40.6894      19 -40.5228      20 -40.5230
      21 -40.5229      22 -40.5226      23 -40.5228      24 -40.5230      25 -58.8176
      26 -58.8180      27 -58.8178      28 -58.8176      29 -58.8178      30 -58.8180
      31 -57.6258      32 -57.6255      33 -57.6255      34 -57.6258      35 -57.6256
      36 -57.6255      37 -57.3254      38 -57.3251      39 -57.3253      40 -57.3255
      41 -57.3251      42 -57.3253      43 -57.4076      44 -57.4073      45 -57.4074
      46 -57.4077      47 -57.4075      48 -57.4073      49 -57.3846      50 -57.3847
      51 -57.3848      52 -57.3850      53 -57.3846      54 -57.3850      55 -57.1618
      56 -57.1619      57 -57.1620      58 -57.1619      59 -57.1622      60 -57.1621
      61 -60.4496      62 -60.4493      63 -60.4493      64 -60.4492      65 -60.4494
      66 -60.4493      67 -78.9255      68 -78.9261      69 -78.9258      70 -78.9253
      71 -78.9254      72 -78.9259      73 -79.7190      74 -79.7189      75 -79.7188
      76 -79.7186      77 -79.7184      78 -79.7188      79 -79.1493      80 -79.1494
      81 -79.1496      82 -79.1494      83 -79.1492      84 -79.1493
 
 
 
 E-fermi :  -2.3983     XC(G=0):  -3.2466     alpha+bet : -2.4284


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9997      1.00000
      2     -25.9997      1.00000
      3     -25.8737      1.00000
      4     -25.8738      1.00000
      5     -25.8737      1.00000
      6     -25.8738      1.00000
      7     -23.9619      1.00000
      8     -23.9618      1.00000
      9     -23.9260      1.00000
     10     -23.9258      1.00000
     11     -23.9257      1.00000
     12     -23.9257      1.00000
     13     -23.4839      1.00000
     14     -23.4838      1.00000
     15     -23.4838      1.00000
     16     -23.4838      1.00000
     17     -23.4775      1.00000
     18     -23.4774      1.00000
     19     -20.0446      1.00000
     20     -20.0325      1.00000
     21     -20.0325      1.00000
     22     -19.4348      1.00000
     23     -19.4061      1.00000
     24     -19.4063      1.00000
     25     -17.7296      1.00000
     26     -17.6608      1.00000
     27     -17.6609      1.00000
     28     -17.4400      1.00000
     29     -17.4312      1.00000
     30     -17.4313      1.00000
     31     -17.1368      1.00000
     32     -17.1366      1.00000
     33     -17.1283      1.00000
     34     -16.0332      1.00000
     35     -15.9302      1.00000
     36     -15.9301      1.00000
     37     -14.6755      1.00000
     38     -14.6753      1.00000
     39     -14.6471      1.00000
     40     -14.3263      1.00000
     41     -14.3258      1.00000
     42     -14.3257      1.00000
     43     -13.7917      1.00000
     44     -13.5894      1.00000
     45     -13.5894      1.00000
     46     -13.2769      1.00000
     47     -13.2635      1.00000
     48     -13.2635      1.00000
     49     -12.8891      1.00000
     50     -12.8740      1.00000
     51     -12.6620      1.00000
     52     -12.6620      1.00000
     53     -12.5197      1.00000
     54     -12.5196      1.00000
     55     -12.0281      1.00000
     56     -12.0282      1.00000
     57     -11.7963      1.00000
     58     -11.3018      1.00000
     59     -11.3018      1.00000
     60     -11.2325      1.00000
     61     -11.0578      1.00000
     62     -11.0355      1.00000
     63     -11.0355      1.00000
     64     -10.9195      1.00000
     65     -10.8892      1.00000
     66     -10.8892      1.00000
     67     -10.7647      1.00000
     68     -10.7123      1.00000
     69     -10.7123      1.00000
     70     -10.3682      1.00000
     71     -10.3682      1.00000
     72     -10.3144      1.00000
     73     -10.2541      1.00000
     74     -10.2541      1.00000
     75     -10.1803      1.00000
     76     -10.0404      1.00000
     77     -10.0404      1.00000
     78     -10.0129      1.00000
     79      -9.9563      1.00000
     80      -9.9563      1.00000
     81      -9.6278      1.00000
     82      -9.6278      1.00000
     83      -9.6188      1.00000
     84      -9.6121      1.00000
     85      -9.4744      1.00000
     86      -9.4743      1.00000
     87      -9.4414      1.00000
     88      -8.7907      1.00000
     89      -8.7894      1.00000
     90      -8.7894      1.00000
     91      -8.7152      1.00000
     92      -8.7152      1.00000
     93      -8.7100      1.00000
     94      -8.6386      1.00000
     95      -8.6299      1.00000
     96      -8.6192      1.00000
     97      -8.6192      1.00000
     98      -8.5414      1.00000
     99      -8.5414      1.00000
    100      -8.3458      1.00000
    101      -8.3091      1.00000
    102      -8.3090      1.00000
    103      -7.9867      1.00000
    104      -7.9868      1.00000
    105      -7.8267      1.00000
    106      -7.8266      1.00000
    107      -7.8248      1.00000
    108      -7.7588      1.00000
    109      -7.7588      1.00000
    110      -7.7529      1.00000
    111      -7.6248      1.00000
    112      -7.5221      1.00000
    113      -7.5222      1.00000
    114      -7.3937      1.00000
    115      -7.3648      1.00000
    116      -7.3649      1.00000
    117      -7.1987      1.00000
    118      -7.1580      1.00000
    119      -7.1579      1.00000
    120      -7.0964      1.00000
    121      -7.0964      1.00000
    122      -7.0756      1.00000
    123      -7.0179      1.00000
    124      -6.8822      1.00000
    125      -6.8589      1.00000
    126      -6.8589      1.00000
    127      -6.5689      1.00000
    128      -6.5689      1.00000
    129      -6.5570      1.00000
    130      -6.4458      1.00000
    131      -6.4456      1.00000
    132      -6.4390      1.00000
    133      -6.4368      1.00000
    134      -6.3728      1.00000
    135      -6.3726      1.00000
    136      -6.1207      1.00000
    137      -6.1206      1.00000
    138      -6.0703      1.00000
    139      -6.0704      1.00000
    140      -5.8555      1.00000
    141      -5.8029      1.00000
    142      -5.7616      1.00000
    143      -5.7621      1.00000
    144      -5.5855      1.00000
    145      -5.5861      1.00000
    146      -5.4780      1.00000
    147      -5.4193      1.00000
    148      -5.2903      1.00000
    149      -5.2904      1.00000
    150      -5.2641      1.00000
    151      -5.2644      1.00000
    152      -5.2581      1.00000
    153      -5.2512      1.00000
    154      -5.0710      1.00000
    155      -5.0710      1.00000
    156      -4.9913      1.00000
    157      -4.9914      1.00000
    158      -4.9411      1.00000
    159      -4.8996      1.00000
    160      -4.8970      1.00000
    161      -4.7823      1.00000
    162      -4.7604      1.00000
    163      -4.7604      1.00000
    164      -4.6145      1.00000
    165      -4.6145      1.00000
    166      -4.4955      1.00000
    167      -4.4957      1.00000
    168      -4.4921      1.00000
    169      -4.4699      1.00000
    170      -4.4702      1.00000
    171      -4.4154      1.00000
    172      -4.2063      1.00000
    173      -4.2065      1.00000
    174      -4.1117      1.00000
    175      -3.6628      1.00000
    176      -3.6625      1.00000
    177      -3.6486      1.00000
    178      -3.4757      1.00000
    179      -3.2724      1.00000
    180      -3.2726      1.00000
    181      -3.1978      1.00000
    182      -3.0677      1.00000
    183      -3.0682      1.00000
    184      -0.8471      0.00000
    185      -0.8470      0.00000
    186      -0.8401      0.00000
    187      -0.7686      0.00000
    188      -0.7686      0.00000
    189      -0.7650      0.00000
    190      -0.0020      0.00000
    191      -0.0018      0.00000
    192       0.0054      0.00000
    193       0.6978      0.00000
    194       0.7668      0.00000
    195       0.7744      0.00000
    196       0.7746      0.00000
    197       0.8195      0.00000
    198       1.2728      0.00000
    199       1.2730      0.00000
    200       1.3658      0.00000
    201       1.3661      0.00000
    202       1.4423      0.00000
    203       1.5265      0.00000
    204       1.5271      0.00000
    205       1.6188      0.00000
    206       1.8124      0.00000
    207       1.8127      0.00000
    208       2.1932      0.00000
    209       2.2062      0.00000
    210       2.2062      0.00000
    211       2.2099      0.00000
    212       2.2808      0.00000
    213       2.2842      0.00000
    214       2.2843      0.00000
    215       2.5785      0.00000
    216       2.6589      0.00000
    217       2.6591      0.00000
    218       2.6804      0.00000
    219       2.6805      0.00000
    220       2.7595      0.00000
    221       2.9879      0.00000
    222       2.9879      0.00000
    223       3.1357      0.00000
    224       3.1359      0.00000
    225       3.1650      0.00000
    226       3.2711      0.00000
    227       3.2712      0.00000
    228       3.3614      0.00000
    229       3.4922      0.00000
    230       3.4927      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9801      1.00000
      2     -25.9802      1.00000
      3     -25.8947      1.00000
      4     -25.8948      1.00000
      5     -25.8677      1.00000
      6     -25.8678      1.00000
      7     -23.9778      1.00000
      8     -23.9776      1.00000
      9     -23.9711      1.00000
     10     -23.9710      1.00000
     11     -23.9067      1.00000
     12     -23.9064      1.00000
     13     -23.4807      1.00000
     14     -23.4806      1.00000
     15     -23.4716      1.00000
     16     -23.4714      1.00000
     17     -23.4563      1.00000
     18     -23.4563      1.00000
     19     -20.0361      1.00000
     20     -20.0273      1.00000
     21     -20.0267      1.00000
     22     -19.4290      1.00000
     23     -19.4087      1.00000
     24     -19.4065      1.00000
     25     -17.7103      1.00000
     26     -17.6613      1.00000
     27     -17.6572      1.00000
     28     -17.4595      1.00000
     29     -17.4530      1.00000
     30     -17.4514      1.00000
     31     -17.1413      1.00000
     32     -17.1324      1.00000
     33     -17.1305      1.00000
     34     -16.0242      1.00000
     35     -15.9552      1.00000
     36     -15.9268      1.00000
     37     -14.6897      1.00000
     38     -14.6885      1.00000
     39     -14.6713      1.00000
     40     -14.3025      1.00000
     41     -14.3025      1.00000
     42     -14.3020      1.00000
     43     -13.7544      1.00000
     44     -13.6259      1.00000
     45     -13.5244      1.00000
     46     -13.2730      1.00000
     47     -13.2658      1.00000
     48     -13.2632      1.00000
     49     -12.9198      1.00000
     50     -12.7940      1.00000
     51     -12.7258      1.00000
     52     -12.6750      1.00000
     53     -12.6085      1.00000
     54     -12.4668      1.00000
     55     -11.9983      1.00000
     56     -11.9612      1.00000
     57     -11.7738      1.00000
     58     -11.3018      1.00000
     59     -11.2989      1.00000
     60     -11.2409      1.00000
     61     -11.0829      1.00000
     62     -11.0211      1.00000
     63     -11.0017      1.00000
     64     -10.9654      1.00000
     65     -10.9637      1.00000
     66     -10.9140      1.00000
     67     -10.7278      1.00000
     68     -10.7066      1.00000
     69     -10.5918      1.00000
     70     -10.4385      1.00000
     71     -10.3892      1.00000
     72     -10.3201      1.00000
     73     -10.2484      1.00000
     74     -10.2142      1.00000
     75     -10.1300      1.00000
     76     -10.0546      1.00000
     77      -9.9681      1.00000
     78      -9.9647      1.00000
     79      -9.9430      1.00000
     80      -9.8265      1.00000
     81      -9.6523      1.00000
     82      -9.6401      1.00000
     83      -9.6349      1.00000
     84      -9.6170      1.00000
     85      -9.4585      1.00000
     86      -9.4319      1.00000
     87      -9.4228      1.00000
     88      -8.9901      1.00000
     89      -8.9337      1.00000
     90      -8.9098      1.00000
     91      -8.8997      1.00000
     92      -8.8850      1.00000
     93      -8.8840      1.00000
     94      -8.6431      1.00000
     95      -8.6163      1.00000
     96      -8.6114      1.00000
     97      -8.5937      1.00000
     98      -8.5359      1.00000
     99      -8.5164      1.00000
    100      -8.3986      1.00000
    101      -8.3789      1.00000
    102      -8.2674      1.00000
    103      -8.0216      1.00000
    104      -7.9682      1.00000
    105      -7.9359      1.00000
    106      -7.8914      1.00000
    107      -7.8170      1.00000
    108      -7.7530      1.00000
    109      -7.6590      1.00000
    110      -7.6519      1.00000
    111      -7.6009      1.00000
    112      -7.5661      1.00000
    113      -7.4576      1.00000
    114      -7.3898      1.00000
    115      -7.3752      1.00000
    116      -7.2620      1.00000
    117      -7.2558      1.00000
    118      -7.1567      1.00000
    119      -7.0455      1.00000
    120      -7.0388      1.00000
    121      -6.9241      1.00000
    122      -6.9167      1.00000
    123      -6.8783      1.00000
    124      -6.8110      1.00000
    125      -6.7983      1.00000
    126      -6.7488      1.00000
    127      -6.7441      1.00000
    128      -6.6334      1.00000
    129      -6.5930      1.00000
    130      -6.5760      1.00000
    131      -6.4826      1.00000
    132      -6.4733      1.00000
    133      -6.4504      1.00000
    134      -6.2996      1.00000
    135      -6.1868      1.00000
    136      -6.1497      1.00000
    137      -6.0997      1.00000
    138      -6.0357      1.00000
    139      -5.9902      1.00000
    140      -5.8446      1.00000
    141      -5.7653      1.00000
    142      -5.7515      1.00000
    143      -5.7288      1.00000
    144      -5.6519      1.00000
    145      -5.5817      1.00000
    146      -5.5242      1.00000
    147      -5.4590      1.00000
    148      -5.4025      1.00000
    149      -5.3874      1.00000
    150      -5.3117      1.00000
    151      -5.2717      1.00000
    152      -5.2612      1.00000
    153      -5.1973      1.00000
    154      -5.0648      1.00000
    155      -5.0403      1.00000
    156      -5.0116      1.00000
    157      -5.0099      1.00000
    158      -5.0040      1.00000
    159      -4.9500      1.00000
    160      -4.7992      1.00000
    161      -4.7953      1.00000
    162      -4.7385      1.00000
    163      -4.7159      1.00000
    164      -4.6645      1.00000
    165      -4.6015      1.00000
    166      -4.5329      1.00000
    167      -4.5093      1.00000
    168      -4.4871      1.00000
    169      -4.4586      1.00000
    170      -4.4055      1.00000
    171      -4.3427      1.00000
    172      -4.2940      1.00000
    173      -4.1277      1.00000
    174      -4.1118      1.00000
    175      -3.6833      1.00000
    176      -3.6736      1.00000
    177      -3.6464      1.00000
    178      -3.5179      1.00000
    179      -3.4524      1.00000
    180      -3.2225      1.00000
    181      -3.2034      1.00000
    182      -3.1904      1.00000
    183      -2.9987      1.00000
    184      -0.8720      0.00000
    185      -0.8718      0.00000
    186      -0.8669      0.00000
    187      -0.7540      0.00000
    188      -0.7465      0.00000
    189      -0.7451      0.00000
    190       0.0200      0.00000
    191       0.0332      0.00000
    192       0.0363      0.00000
    193       0.8274      0.00000
    194       0.8568      0.00000
    195       0.8652      0.00000
    196       0.8851      0.00000
    197       0.9630      0.00000
    198       1.3104      0.00000
    199       1.4542      0.00000
    200       1.4748      0.00000
    201       1.4810      0.00000
    202       1.5040      0.00000
    203       1.5797      0.00000
    204       1.6973      0.00000
    205       1.7267      0.00000
    206       1.7679      0.00000
    207       1.9423      0.00000
    208       2.0627      0.00000
    209       2.0970      0.00000
    210       2.1465      0.00000
    211       2.2321      0.00000
    212       2.3211      0.00000
    213       2.4034      0.00000
    214       2.4580      0.00000
    215       2.4852      0.00000
    216       2.5107      0.00000
    217       2.5627      0.00000
    218       2.6339      0.00000
    219       2.7268      0.00000
    220       2.7831      0.00000
    221       2.8719      0.00000
    222       2.9145      0.00000
    223       3.0692      0.00000
    224       3.0826      0.00000
    225       3.1420      0.00000
    226       3.1447      0.00000
    227       3.2049      0.00000
    228       3.3631      0.00000
    229       3.4982      0.00000
    230       3.5023      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9355      1.00000
      2     -25.9356      1.00000
      3     -25.9356      1.00000
      4     -25.9356      1.00000
      5     -25.8669      1.00000
      6     -25.8670      1.00000
      7     -23.9943      1.00000
      8     -23.9941      1.00000
      9     -23.9941      1.00000
     10     -23.9941      1.00000
     11     -23.9070      1.00000
     12     -23.9068      1.00000
     13     -23.4690      1.00000
     14     -23.4690      1.00000
     15     -23.4688      1.00000
     16     -23.4688      1.00000
     17     -23.4361      1.00000
     18     -23.4361      1.00000
     19     -20.0248      1.00000
     20     -20.0248      1.00000
     21     -20.0207      1.00000
     22     -19.4173      1.00000
     23     -19.4174      1.00000
     24     -19.4069      1.00000
     25     -17.6766      1.00000
     26     -17.6768      1.00000
     27     -17.6525      1.00000
     28     -17.4745      1.00000
     29     -17.4746      1.00000
     30     -17.4737      1.00000
     31     -17.1392      1.00000
     32     -17.1390      1.00000
     33     -17.1316      1.00000
     34     -15.9941      1.00000
     35     -15.9940      1.00000
     36     -15.9297      1.00000
     37     -14.6990      1.00000
     38     -14.6973      1.00000
     39     -14.6971      1.00000
     40     -14.2848      1.00000
     41     -14.2805      1.00000
     42     -14.2806      1.00000
     43     -13.6800      1.00000
     44     -13.6801      1.00000
     45     -13.4837      1.00000
     46     -13.2756      1.00000
     47     -13.2663      1.00000
     48     -13.2663      1.00000
     49     -12.8285      1.00000
     50     -12.8285      1.00000
     51     -12.7224      1.00000
     52     -12.7224      1.00000
     53     -12.7103      1.00000
     54     -12.4260      1.00000
     55     -11.9532      1.00000
     56     -11.8340      1.00000
     57     -11.8341      1.00000
     58     -11.3366      1.00000
     59     -11.2265      1.00000
     60     -11.2266      1.00000
     61     -11.0581      1.00000
     62     -11.0582      1.00000
     63     -11.0226      1.00000
     64     -11.0227      1.00000
     65     -10.9358      1.00000
     66     -10.9196      1.00000
     67     -10.6899      1.00000
     68     -10.6899      1.00000
     69     -10.5450      1.00000
     70     -10.4909      1.00000
     71     -10.4910      1.00000
     72     -10.3735      1.00000
     73     -10.1183      1.00000
     74     -10.1182      1.00000
     75     -10.0905      1.00000
     76     -10.0660      1.00000
     77      -9.9367      1.00000
     78      -9.9062      1.00000
     79      -9.9062      1.00000
     80      -9.7038      1.00000
     81      -9.7038      1.00000
     82      -9.6715      1.00000
     83      -9.6714      1.00000
     84      -9.6339      1.00000
     85      -9.4542      1.00000
     86      -9.3959      1.00000
     87      -9.3959      1.00000
     88      -9.1104      1.00000
     89      -9.1012      1.00000
     90      -9.1012      1.00000
     91      -9.0584      1.00000
     92      -9.0584      1.00000
     93      -8.9787      1.00000
     94      -8.6376      1.00000
     95      -8.6376      1.00000
     96      -8.5959      1.00000
     97      -8.5293      1.00000
     98      -8.5294      1.00000
     99      -8.5245      1.00000
    100      -8.4013      1.00000
    101      -8.4013      1.00000
    102      -8.2566      1.00000
    103      -8.0565      1.00000
    104      -8.0565      1.00000
    105      -7.9405      1.00000
    106      -7.9404      1.00000
    107      -7.7807      1.00000
    108      -7.7406      1.00000
    109      -7.6045      1.00000
    110      -7.6015      1.00000
    111      -7.5495      1.00000
    112      -7.5494      1.00000
    113      -7.4237      1.00000
    114      -7.3794      1.00000
    115      -7.3690      1.00000
    116      -7.3691      1.00000
    117      -7.1599      1.00000
    118      -7.1599      1.00000
    119      -7.0839      1.00000
    120      -6.9155      1.00000
    121      -6.8840      1.00000
    122      -6.8840      1.00000
    123      -6.8364      1.00000
    124      -6.6970      1.00000
    125      -6.6969      1.00000
    126      -6.6963      1.00000
    127      -6.6615      1.00000
    128      -6.6614      1.00000
    129      -6.6290      1.00000
    130      -6.5957      1.00000
    131      -6.5957      1.00000
    132      -6.2877      1.00000
    133      -6.2877      1.00000
    134      -6.2452      1.00000
    135      -6.2451      1.00000
    136      -6.0925      1.00000
    137      -6.0126      1.00000
    138      -5.9961      1.00000
    139      -5.9965      1.00000
    140      -5.9024      1.00000
    141      -5.9027      1.00000
    142      -5.7344      1.00000
    143      -5.7348      1.00000
    144      -5.6961      1.00000
    145      -5.6875      1.00000
    146      -5.5169      1.00000
    147      -5.5145      1.00000
    148      -5.5149      1.00000
    149      -5.4915      1.00000
    150      -5.2521      1.00000
    151      -5.2519      1.00000
    152      -5.2215      1.00000
    153      -5.2218      1.00000
    154      -5.0590      1.00000
    155      -5.0591      1.00000
    156      -5.0229      1.00000
    157      -4.9917      1.00000
    158      -4.9919      1.00000
    159      -4.9447      1.00000
    160      -4.8359      1.00000
    161      -4.7269      1.00000
    162      -4.7269      1.00000
    163      -4.6961      1.00000
    164      -4.6960      1.00000
    165      -4.5973      1.00000
    166      -4.5700      1.00000
    167      -4.5700      1.00000
    168      -4.4641      1.00000
    169      -4.4166      1.00000
    170      -4.4168      1.00000
    171      -4.3145      1.00000
    172      -4.1852      1.00000
    173      -4.1852      1.00000
    174      -4.0976      1.00000
    175      -3.7102      1.00000
    176      -3.7104      1.00000
    177      -3.6521      1.00000
    178      -3.5588      1.00000
    179      -3.5590      1.00000
    180      -3.2519      1.00000
    181      -3.2522      1.00000
    182      -3.1728      1.00000
    183      -2.9837      1.00000
    184      -0.9001      0.00000
    185      -0.9000      0.00000
    186      -0.8805      0.00000
    187      -0.7428      0.00000
    188      -0.7428      0.00000
    189      -0.7285      0.00000
    190       0.0618      0.00000
    191       0.0834      0.00000
    192       0.0832      0.00000
    193       0.9080      0.00000
    194       0.9583      0.00000
    195       0.9582      0.00000
    196       1.2758      0.00000
    197       1.2760      0.00000
    198       1.3600      0.00000
    199       1.3602      0.00000
    200       1.5134      0.00000
    201       1.5173      0.00000
    202       1.5174      0.00000
    203       1.8370      0.00000
    204       1.8867      0.00000
    205       1.8869      0.00000
    206       1.9242      0.00000
    207       1.9495      0.00000
    208       1.9496      0.00000
    209       2.0519      0.00000
    210       2.0520      0.00000
    211       2.0874      0.00000
    212       2.2105      0.00000
    213       2.2802      0.00000
    214       2.3851      0.00000
    215       2.3854      0.00000
    216       2.5470      0.00000
    217       2.7044      0.00000
    218       2.7044      0.00000
    219       2.7047      0.00000
    220       2.8261      0.00000
    221       2.9327      0.00000
    222       2.9330      0.00000
    223       2.9839      0.00000
    224       2.9845      0.00000
    225       3.0008      0.00000
    226       3.0853      0.00000
    227       3.0855      0.00000
    228       3.1695      0.00000
    229       3.1698      0.00000
    230       3.3402      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8831      1.00000
      2     -25.8831      1.00000
      3     -25.7626      1.00000
      4     -25.7627      1.00000
      5     -25.7627      1.00000
      6     -25.7628      1.00000
      7     -23.7905      1.00000
      8     -23.7904      1.00000
      9     -23.7545      1.00000
     10     -23.7544      1.00000
     11     -23.7542      1.00000
     12     -23.7542      1.00000
     13     -23.3439      1.00000
     14     -23.3439      1.00000
     15     -23.3438      1.00000
     16     -23.3438      1.00000
     17     -23.3398      1.00000
     18     -23.3396      1.00000
     19     -20.0259      1.00000
     20     -20.0143      1.00000
     21     -20.0143      1.00000
     22     -19.4081      1.00000
     23     -19.3806      1.00000
     24     -19.3807      1.00000
     25     -17.6941      1.00000
     26     -17.6279      1.00000
     27     -17.6281      1.00000
     28     -17.4212      1.00000
     29     -17.4133      1.00000
     30     -17.4134      1.00000
     31     -17.1137      1.00000
     32     -17.1135      1.00000
     33     -17.1042      1.00000
     34     -15.9931      1.00000
     35     -15.8968      1.00000
     36     -15.8967      1.00000
     37     -14.6369      1.00000
     38     -14.6367      1.00000
     39     -14.6012      1.00000
     40     -14.2755      1.00000
     41     -14.2754      1.00000
     42     -14.2607      1.00000
     43     -13.7208      1.00000
     44     -13.5453      1.00000
     45     -13.5453      1.00000
     46     -13.2297      1.00000
     47     -13.2297      1.00000
     48     -13.2249      1.00000
     49     -12.8137      1.00000
     50     -12.7338      1.00000
     51     -12.5568      1.00000
     52     -12.5568      1.00000
     53     -12.3345      1.00000
     54     -12.3345      1.00000
     55     -11.8783      1.00000
     56     -11.8783      1.00000
     57     -11.6651      1.00000
     58     -11.1716      1.00000
     59     -11.1716      1.00000
     60     -10.9583      1.00000
     61     -10.9137      1.00000
     62     -10.8678      1.00000
     63     -10.8678      1.00000
     64     -10.7887      1.00000
     65     -10.7380      1.00000
     66     -10.7380      1.00000
     67     -10.5790      1.00000
     68     -10.5790      1.00000
     69     -10.5769      1.00000
     70     -10.2474      1.00000
     71     -10.2359      1.00000
     72     -10.2359      1.00000
     73     -10.1486      1.00000
     74     -10.1487      1.00000
     75     -10.0967      1.00000
     76      -9.9225      1.00000
     77      -9.9226      1.00000
     78      -9.8937      1.00000
     79      -9.8280      1.00000
     80      -9.8279      1.00000
     81      -9.5498      1.00000
     82      -9.5190      1.00000
     83      -9.5080      1.00000
     84      -9.5080      1.00000
     85      -9.3669      1.00000
     86      -9.3668      1.00000
     87      -9.3410      1.00000
     88      -8.7217      1.00000
     89      -8.7217      1.00000
     90      -8.7059      1.00000
     91      -8.6915      1.00000
     92      -8.6860      1.00000
     93      -8.6860      1.00000
     94      -8.4827      1.00000
     95      -8.4699      1.00000
     96      -8.4699      1.00000
     97      -8.4359      1.00000
     98      -8.3493      1.00000
     99      -8.3494      1.00000
    100      -8.2339      1.00000
    101      -8.2184      1.00000
    102      -8.2184      1.00000
    103      -7.7163      1.00000
    104      -7.7163      1.00000
    105      -7.6198      1.00000
    106      -7.6198      1.00000
    107      -7.5780      1.00000
    108      -7.5426      1.00000
    109      -7.3723      1.00000
    110      -7.3723      1.00000
    111      -7.2560      1.00000
    112      -7.2411      1.00000
    113      -7.1989      1.00000
    114      -7.1988      1.00000
    115      -7.0204      1.00000
    116      -7.0204      1.00000
    117      -6.9641      1.00000
    118      -6.8763      1.00000
    119      -6.8465      1.00000
    120      -6.8466      1.00000
    121      -6.7128      1.00000
    122      -6.7129      1.00000
    123      -6.5198      1.00000
    124      -6.5198      1.00000
    125      -6.2774      1.00000
    126      -6.2516      1.00000
    127      -6.2516      1.00000
    128      -6.1899      1.00000
    129      -6.1887      1.00000
    130      -6.0673      1.00000
    131      -6.0371      1.00000
    132      -5.8780      1.00000
    133      -5.8779      1.00000
    134      -5.8758      1.00000
    135      -5.8757      1.00000
    136      -5.4711      1.00000
    137      -5.4710      1.00000
    138      -5.4117      1.00000
    139      -5.4116      1.00000
    140      -5.1974      1.00000
    141      -5.1440      1.00000
    142      -4.9758      1.00000
    143      -4.9758      1.00000
    144      -4.9395      1.00000
    145      -4.9375      1.00000
    146      -4.9375      1.00000
    147      -4.9278      1.00000
    148      -4.5773      1.00000
    149      -4.5772      1.00000
    150      -4.5423      1.00000
    151      -3.6347      1.00000
    152      -3.6348      1.00000
    153      -3.5965      1.00000
    154      -2.8437      1.00000
    155      -2.8445      1.00000
    156      -2.8097      1.00000
    157      -2.8105      1.00000
    158      -2.4583      1.00000
    159      -2.4538      1.00000
    160      -1.9934      0.00000
    161      -1.9114      0.00000
    162      -1.9109      0.00000
    163      -1.8899      0.00000
    164      -1.8894      0.00000
    165      -1.8872      0.00000
    166      -1.7863      0.00000
    167      -1.7861      0.00000
    168      -1.6874      0.00000
    169      -1.6872      0.00000
    170      -1.6844      0.00000
    171      -1.6842      0.00000
    172      -1.2919      0.00000
    173      -1.2796      0.00000
    174      -1.2202      0.00000
    175      -1.2211      0.00000
    176      -1.2056      0.00000
    177      -1.2065      0.00000
    178      -0.7015      0.00000
    179      -0.6595      0.00000
    180      -0.6595      0.00000
    181      -0.6343      0.00000
    182      -0.5921      0.00000
    183      -0.5921      0.00000
    184      -0.3613      0.00000
    185      -0.3611      0.00000
    186      -0.3048      0.00000
    187      -0.2684      0.00000
    188      -0.2530      0.00000
    189      -0.2532      0.00000
    190       0.1145      0.00000
    191       0.1791      0.00000
    192       0.1795      0.00000
    193       0.8426      0.00000
    194       0.8427      0.00000
    195       0.8773      0.00000
    196       0.9303      0.00000
    197       1.1230      0.00000
    198       1.3404      0.00000
    199       1.3404      0.00000
    200       1.4722      0.00000
    201       1.4722      0.00000
    202       1.4912      0.00000
    203       1.6095      0.00000
    204       1.6100      0.00000
    205       1.8196      0.00000
    206       2.0130      0.00000
    207       2.0133      0.00000
    208       2.2261      0.00000
    209       2.2451      0.00000
    210       2.2873      0.00000
    211       2.2874      0.00000
    212       2.3184      0.00000
    213       2.3312      0.00000
    214       2.3313      0.00000
    215       2.6902      0.00000
    216       2.6903      0.00000
    217       2.8118      0.00000
    218       2.8651      0.00000
    219       2.9266      0.00000
    220       2.9267      0.00000
    221       3.1511      0.00000
    222       3.1512      0.00000
    223       3.2528      0.00000
    224       3.2528      0.00000
    225       3.3047      0.00000
    226       3.5318      0.00000
    227       3.5857      0.00000
    228       3.5858      0.00000
    229       3.6799      0.00000
    230       3.6813      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8645      1.00000
      2     -25.8646      1.00000
      3     -25.7832      1.00000
      4     -25.7834      1.00000
      5     -25.7560      1.00000
      6     -25.7561      1.00000
      7     -23.8077      1.00000
      8     -23.8075      1.00000
      9     -23.8015      1.00000
     10     -23.8013      1.00000
     11     -23.7352      1.00000
     12     -23.7349      1.00000
     13     -23.3374      1.00000
     14     -23.3373      1.00000
     15     -23.3317      1.00000
     16     -23.3314      1.00000
     17     -23.3191      1.00000
     18     -23.3190      1.00000
     19     -20.0173      1.00000
     20     -20.0089      1.00000
     21     -20.0086      1.00000
     22     -19.4024      1.00000
     23     -19.3828      1.00000
     24     -19.3812      1.00000
     25     -17.6751      1.00000
     26     -17.6279      1.00000
     27     -17.6243      1.00000
     28     -17.4415      1.00000
     29     -17.4350      1.00000
     30     -17.4341      1.00000
     31     -17.1180      1.00000
     32     -17.1094      1.00000
     33     -17.1067      1.00000
     34     -15.9847      1.00000
     35     -15.9195      1.00000
     36     -15.8952      1.00000
     37     -14.6520      1.00000
     38     -14.6449      1.00000
     39     -14.6260      1.00000
     40     -14.2529      1.00000
     41     -14.2428      1.00000
     42     -14.2391      1.00000
     43     -13.6843      1.00000
     44     -13.5698      1.00000
     45     -13.4884      1.00000
     46     -13.2396      1.00000
     47     -13.2229      1.00000
     48     -13.2177      1.00000
     49     -12.8183      1.00000
     50     -12.6741      1.00000
     51     -12.6383      1.00000
     52     -12.5721      1.00000
     53     -12.4311      1.00000
     54     -12.2848      1.00000
     55     -11.8555      1.00000
     56     -11.7994      1.00000
     57     -11.6375      1.00000
     58     -11.1659      1.00000
     59     -11.1541      1.00000
     60     -11.0090      1.00000
     61     -10.9061      1.00000
     62     -10.8857      1.00000
     63     -10.8498      1.00000
     64     -10.8356      1.00000
     65     -10.7770      1.00000
     66     -10.7517      1.00000
     67     -10.5633      1.00000
     68     -10.5226      1.00000
     69     -10.4760      1.00000
     70     -10.3104      1.00000
     71     -10.2769      1.00000
     72     -10.2076      1.00000
     73     -10.1460      1.00000
     74     -10.1199      1.00000
     75     -10.0383      1.00000
     76      -9.9471      1.00000
     77      -9.8542      1.00000
     78      -9.8409      1.00000
     79      -9.8205      1.00000
     80      -9.7142      1.00000
     81      -9.5730      1.00000
     82      -9.5396      1.00000
     83      -9.5282      1.00000
     84      -9.4990      1.00000
     85      -9.3554      1.00000
     86      -9.3286      1.00000
     87      -9.3214      1.00000
     88      -8.9201      1.00000
     89      -8.8829      1.00000
     90      -8.8810      1.00000
     91      -8.8758      1.00000
     92      -8.8592      1.00000
     93      -8.8356      1.00000
     94      -8.4711      1.00000
     95      -8.4540      1.00000
     96      -8.4478      1.00000
     97      -8.4046      1.00000
     98      -8.3434      1.00000
     99      -8.3310      1.00000
    100      -8.2847      1.00000
    101      -8.2591      1.00000
    102      -8.1902      1.00000
    103      -7.6836      1.00000
    104      -7.6494      1.00000
    105      -7.6350      1.00000
    106      -7.5564      1.00000
    107      -7.5160      1.00000
    108      -7.4779      1.00000
    109      -7.3920      1.00000
    110      -7.3083      1.00000
    111      -7.2834      1.00000
    112      -7.2226      1.00000
    113      -7.2223      1.00000
    114      -7.1686      1.00000
    115      -7.0234      1.00000
    116      -6.9377      1.00000
    117      -6.9061      1.00000
    118      -6.8482      1.00000
    119      -6.8349      1.00000
    120      -6.7973      1.00000
    121      -6.7363      1.00000
    122      -6.6073      1.00000
    123      -6.4815      1.00000
    124      -6.3411      1.00000
    125      -6.3221      1.00000
    126      -6.2698      1.00000
    127      -6.2679      1.00000
    128      -6.2023      1.00000
    129      -6.1763      1.00000
    130      -6.0795      1.00000
    131      -6.0743      1.00000
    132      -6.0126      1.00000
    133      -5.9898      1.00000
    134      -5.7581      1.00000
    135      -5.7552      1.00000
    136      -5.4755      1.00000
    137      -5.4753      1.00000
    138      -5.4399      1.00000
    139      -5.3911      1.00000
    140      -5.1975      1.00000
    141      -5.1471      1.00000
    142      -4.9920      1.00000
    143      -4.9869      1.00000
    144      -4.9743      1.00000
    145      -4.9539      1.00000
    146      -4.9508      1.00000
    147      -4.9307      1.00000
    148      -4.5886      1.00000
    149      -4.5471      1.00000
    150      -4.5054      1.00000
    151      -3.6529      1.00000
    152      -3.5929      1.00000
    153      -3.5548      1.00000
    154      -3.0373      1.00000
    155      -3.0341      1.00000
    156      -2.6701      1.00000
    157      -2.6119      1.00000
    158      -2.5978      1.00000
    159      -2.5866      1.00000
    160      -2.0179      0.00000
    161      -1.9994      0.00000
    162      -1.9436      0.00000
    163      -1.8808      0.00000
    164      -1.8757      0.00000
    165      -1.8710      0.00000
    166      -1.7029      0.00000
    167      -1.6848      0.00000
    168      -1.6810      0.00000
    169      -1.6756      0.00000
    170      -1.6313      0.00000
    171      -1.6119      0.00000
    172      -1.3180      0.00000
    173      -1.2989      0.00000
    174      -1.2559      0.00000
    175      -1.2396      0.00000
    176      -1.2370      0.00000
    177      -1.2339      0.00000
    178      -0.7516      0.00000
    179      -0.7304      0.00000
    180      -0.6504      0.00000
    181      -0.6378      0.00000
    182      -0.5853      0.00000
    183      -0.5184      0.00000
    184      -0.3528      0.00000
    185      -0.3339      0.00000
    186      -0.3336      0.00000
    187      -0.2938      0.00000
    188      -0.2738      0.00000
    189      -0.2233      0.00000
    190       0.1582      0.00000
    191       0.1827      0.00000
    192       0.2174      0.00000
    193       0.9045      0.00000
    194       0.9473      0.00000
    195       0.9496      0.00000
    196       1.1127      0.00000
    197       1.3024      0.00000
    198       1.4249      0.00000
    199       1.5263      0.00000
    200       1.5335      0.00000
    201       1.5407      0.00000
    202       1.5765      0.00000
    203       1.6940      0.00000
    204       1.8074      0.00000
    205       1.9193      0.00000
    206       1.9788      0.00000
    207       2.0931      0.00000
    208       2.1330      0.00000
    209       2.2397      0.00000
    210       2.3445      0.00000
    211       2.3677      0.00000
    212       2.4316      0.00000
    213       2.4670      0.00000
    214       2.5118      0.00000
    215       2.5312      0.00000
    216       2.6321      0.00000
    217       2.6921      0.00000
    218       2.7169      0.00000
    219       2.9334      0.00000
    220       2.9786      0.00000
    221       3.0232      0.00000
    222       3.0286      0.00000
    223       3.1557      0.00000
    224       3.1689      0.00000
    225       3.2456      0.00000
    226       3.2644      0.00000
    227       3.3580      0.00000
    228       3.4090      0.00000
    229       3.5303      0.00000
    230       3.6500      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8221      1.00000
      2     -25.8222      1.00000
      3     -25.8222      1.00000
      4     -25.8223      1.00000
      5     -25.7548      1.00000
      6     -25.7550      1.00000
      7     -23.8254      1.00000
      8     -23.8252      1.00000
      9     -23.8252      1.00000
     10     -23.8252      1.00000
     11     -23.7363      1.00000
     12     -23.7360      1.00000
     13     -23.3258      1.00000
     14     -23.3258      1.00000
     15     -23.3256      1.00000
     16     -23.3256      1.00000
     17     -23.2994      1.00000
     18     -23.2994      1.00000
     19     -20.0061      1.00000
     20     -20.0062      1.00000
     21     -20.0026      1.00000
     22     -19.3910      1.00000
     23     -19.3911      1.00000
     24     -19.3817      1.00000
     25     -17.6422      1.00000
     26     -17.6423      1.00000
     27     -17.6194      1.00000
     28     -17.4574      1.00000
     29     -17.4575      1.00000
     30     -17.4559      1.00000
     31     -17.1157      1.00000
     32     -17.1156      1.00000
     33     -17.1088      1.00000
     34     -15.9562      1.00000
     35     -15.9560      1.00000
     36     -15.8987      1.00000
     37     -14.6556      1.00000
     38     -14.6555      1.00000
     39     -14.6523      1.00000
     40     -14.2247      1.00000
     41     -14.2247      1.00000
     42     -14.2190      1.00000
     43     -13.6127      1.00000
     44     -13.6127      1.00000
     45     -13.4501      1.00000
     46     -13.2287      1.00000
     47     -13.2288      1.00000
     48     -13.2260      1.00000
     49     -12.7432      1.00000
     50     -12.7432      1.00000
     51     -12.6088      1.00000
     52     -12.5730      1.00000
     53     -12.5730      1.00000
     54     -12.2539      1.00000
     55     -11.8132      1.00000
     56     -11.6763      1.00000
     57     -11.6763      1.00000
     58     -11.1944      1.00000
     59     -11.0321      1.00000
     60     -11.0321      1.00000
     61     -10.9392      1.00000
     62     -10.9392      1.00000
     63     -10.8238      1.00000
     64     -10.8139      1.00000
     65     -10.8139      1.00000
     66     -10.7494      1.00000
     67     -10.5028      1.00000
     68     -10.5028      1.00000
     69     -10.4376      1.00000
     70     -10.3727      1.00000
     71     -10.3726      1.00000
     72     -10.2707      1.00000
     73     -10.0210      1.00000
     74     -10.0210      1.00000
     75      -9.9979      1.00000
     76      -9.9607      1.00000
     77      -9.8126      1.00000
     78      -9.8126      1.00000
     79      -9.7868      1.00000
     80      -9.6092      1.00000
     81      -9.6092      1.00000
     82      -9.5572      1.00000
     83      -9.5571      1.00000
     84      -9.5367      1.00000
     85      -9.3479      1.00000
     86      -9.2943      1.00000
     87      -9.2943      1.00000
     88      -9.0893      1.00000
     89      -9.0740      1.00000
     90      -9.0738      1.00000
     91      -9.0085      1.00000
     92      -9.0086      1.00000
     93      -8.9272      1.00000
     94      -8.4941      1.00000
     95      -8.4940      1.00000
     96      -8.4132      1.00000
     97      -8.3468      1.00000
     98      -8.3468      1.00000
     99      -8.3105      1.00000
    100      -8.2618      1.00000
    101      -8.2618      1.00000
    102      -8.1944      1.00000
    103      -7.6591      1.00000
    104      -7.6590      1.00000
    105      -7.5207      1.00000
    106      -7.5082      1.00000
    107      -7.4980      1.00000
    108      -7.4979      1.00000
    109      -7.3537      1.00000
    110      -7.3065      1.00000
    111      -7.2696      1.00000
    112      -7.2696      1.00000
    113      -7.1969      1.00000
    114      -7.1968      1.00000
    115      -7.0310      1.00000
    116      -6.8700      1.00000
    117      -6.8700      1.00000
    118      -6.8077      1.00000
    119      -6.7361      1.00000
    120      -6.7362      1.00000
    121      -6.7025      1.00000
    122      -6.5273      1.00000
    123      -6.4373      1.00000
    124      -6.4373      1.00000
    125      -6.3438      1.00000
    126      -6.2418      1.00000
    127      -6.2418      1.00000
    128      -6.2174      1.00000
    129      -6.2174      1.00000
    130      -6.1744      1.00000
    131      -6.1595      1.00000
    132      -5.8304      1.00000
    133      -5.8304      1.00000
    134      -5.8184      1.00000
    135      -5.8184      1.00000
    136      -5.5217      1.00000
    137      -5.4531      1.00000
    138      -5.3152      1.00000
    139      -5.3153      1.00000
    140      -5.2633      1.00000
    141      -5.2634      1.00000
    142      -5.0221      1.00000
    143      -5.0185      1.00000
    144      -5.0186      1.00000
    145      -4.9432      1.00000
    146      -4.9402      1.00000
    147      -4.9402      1.00000
    148      -4.5657      1.00000
    149      -4.5655      1.00000
    150      -4.4603      1.00000
    151      -3.6157      1.00000
    152      -3.6156      1.00000
    153      -3.5057      1.00000
    154      -3.1073      1.00000
    155      -3.0991      1.00000
    156      -2.6801      1.00000
    157      -2.6800      1.00000
    158      -2.6483      1.00000
    159      -2.6482      1.00000
    160      -1.9626      0.00000
    161      -1.9630      0.00000
    162      -1.9166      0.00000
    163      -1.9164      0.00000
    164      -1.9170      0.00000
    165      -1.9100      0.00000
    166      -1.6583      0.00000
    167      -1.6587      0.00000
    168      -1.6453      0.00000
    169      -1.6450      0.00000
    170      -1.5923      0.00000
    171      -1.5737      0.00000
    172      -1.2999      0.00000
    173      -1.2999      0.00000
    174      -1.2827      0.00000
    175      -1.2827      0.00000
    176      -1.2806      0.00000
    177      -1.2547      0.00000
    178      -0.7751      0.00000
    179      -0.7748      0.00000
    180      -0.6628      0.00000
    181      -0.6632      0.00000
    182      -0.5654      0.00000
    183      -0.4714      0.00000
    184      -0.3556      0.00000
    185      -0.3561      0.00000
    186      -0.3518      0.00000
    187      -0.3062      0.00000
    188      -0.3069      0.00000
    189      -0.2084      0.00000
    190       0.2225      0.00000
    191       0.2224      0.00000
    192       0.2860      0.00000
    193       1.0002      0.00000
    194       1.0425      0.00000
    195       1.0425      0.00000
    196       1.4648      0.00000
    197       1.4649      0.00000
    198       1.5760      0.00000
    199       1.6496      0.00000
    200       1.6496      0.00000
    201       1.7333      0.00000
    202       1.7335      0.00000
    203       1.9221      0.00000
    204       1.9533      0.00000
    205       1.9534      0.00000
    206       1.9865      0.00000
    207       2.0883      0.00000
    208       2.0883      0.00000
    209       2.1371      0.00000
    210       2.1373      0.00000
    211       2.2139      0.00000
    212       2.3398      0.00000
    213       2.3675      0.00000
    214       2.5417      0.00000
    215       2.5418      0.00000
    216       2.7411      0.00000
    217       2.7445      0.00000
    218       2.8103      0.00000
    219       2.8105      0.00000
    220       2.9315      0.00000
    221       2.9863      0.00000
    222       2.9865      0.00000
    223       3.0377      0.00000
    224       3.0520      0.00000
    225       3.0524      0.00000
    226       3.1690      0.00000
    227       3.1693      0.00000
    228       3.3034      0.00000
    229       3.3036      0.00000
    230       3.4728      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
-12.074  -0.125   0.081  -0.078   0.066 -12.427  -0.122   0.079
 -0.125 -11.912   0.110   0.051  -0.059  -0.122 -12.270   0.107
  0.081   0.110 -11.823  -0.022  -0.020   0.079   0.107 -12.184
 -0.078   0.051  -0.022 -11.931  -0.186  -0.076   0.049  -0.021
  0.066  -0.059  -0.020  -0.186 -12.137   0.064  -0.057  -0.020
-12.427  -0.122   0.079  -0.076   0.064 -12.743  -0.118   0.077
 -0.122 -12.270   0.107   0.049  -0.057  -0.118 -12.590   0.104
  0.079   0.107 -12.184  -0.021  -0.020   0.077   0.104 -12.506
 -0.076   0.049  -0.021 -12.288  -0.181  -0.074   0.047  -0.020
  0.064  -0.057  -0.020  -0.181 -12.489   0.063  -0.055  -0.019
 -0.000  -0.011  -0.037   0.043  -0.006  -0.000  -0.011  -0.036
 -0.001  -0.021  -0.068   0.080  -0.012  -0.001  -0.021  -0.067
  0.010  -0.001   0.006  -0.000   0.012   0.010  -0.001   0.006
 -0.000  -0.007  -0.001   0.010  -0.002  -0.001  -0.007  -0.001
 -0.005  -0.000  -0.004  -0.004   0.007  -0.005  -0.001  -0.004
  0.013   0.001   0.004   0.000   0.012   0.013   0.001   0.004
  0.000  -0.006  -0.001   0.010  -0.002   0.000  -0.006  -0.001
 -0.002   0.000  -0.005  -0.003   0.007  -0.002   0.000  -0.005
 pseudopotential strength for first ion, spin component:           2
 -9.543  -0.073  -0.038   0.104  -0.081  -9.978  -0.071  -0.037
 -0.073  -9.429  -0.120  -0.117   0.061  -0.071  -9.867  -0.118
 -0.038  -0.120  -9.449  -0.085   0.026  -0.037  -0.118  -9.886
  0.104  -0.117  -0.085  -9.418  -0.001   0.102  -0.114  -0.083
 -0.081   0.061   0.026  -0.001  -9.479  -0.080   0.060   0.025
 -9.978  -0.071  -0.037   0.102  -0.080 -10.373  -0.069  -0.037
 -0.071  -9.867  -0.118  -0.114   0.060  -0.069 -10.264  -0.115
 -0.037  -0.118  -9.886  -0.083   0.025  -0.037  -0.115 -10.283
  0.102  -0.114  -0.083  -9.856  -0.001   0.100  -0.112  -0.082
 -0.080   0.060   0.025  -0.001  -9.915  -0.078   0.058   0.025
  0.011   0.006  -0.005   0.009   0.004   0.010   0.006  -0.004
  0.020   0.011  -0.008   0.015   0.008   0.020   0.011  -0.006
  0.000  -0.012   0.016  -0.004   0.014   0.000  -0.011   0.016
 -0.004  -0.015  -0.000   0.009   0.003  -0.004  -0.015  -0.001
 -0.029  -0.004  -0.002  -0.006   0.013  -0.028  -0.004  -0.002
 -0.000  -0.013   0.018  -0.004   0.015  -0.000  -0.013   0.017
 -0.004  -0.018  -0.000   0.010   0.003  -0.004  -0.017  -0.001
 -0.033  -0.004  -0.002  -0.006   0.014  -0.032  -0.004  -0.002
 total augmentation occupancy for first ion, spin component:           1
  6.630  -0.279  -0.252   1.231  -0.934  -4.769   0.208   0.366  -1.320   0.977   0.361   0.006  -0.190  -0.148  -0.436   0.015
 -0.279   8.137  -1.658  -1.982   1.279   0.212  -6.247   1.764   1.977  -1.308   0.392  -0.015  -0.318  -0.026  -0.158   0.024
 -0.252  -1.658   5.367   0.758  -0.078   0.332   1.755  -3.448  -0.679   0.064  -0.137   0.004   0.199   0.323   0.075   0.003
  1.231  -1.982   0.758   5.912  -0.843  -1.298   1.991  -0.675  -4.025   0.748   0.035   0.024  -0.148   0.093  -0.073   0.014
 -0.934   1.279  -0.078  -0.843   4.866   0.970  -1.316   0.072   0.745  -3.013   0.486  -0.058  -0.051   0.109   0.179   0.011
 -4.769   0.212   0.332  -1.298   0.970   4.208  -0.194  -0.372   1.277  -0.931  -0.368   0.024   0.198   0.145   0.469  -0.020
  0.208  -6.247   1.755   1.991  -1.316  -0.194   5.711  -1.724  -1.900   1.275  -0.398   0.036   0.320   0.054   0.154  -0.037
  0.366   1.764  -3.448  -0.675   0.072  -0.372  -1.724   2.942   0.648  -0.091   0.200  -0.031  -0.214  -0.291  -0.070   0.012
 -1.320   1.977  -0.679  -4.025   0.745   1.277  -1.900   0.648   3.465  -0.784  -0.104   0.010   0.142  -0.083   0.067  -0.021
  0.977  -1.308   0.064   0.748  -3.013  -0.931   1.275  -0.091  -0.784   2.370  -0.482   0.079   0.052  -0.121  -0.188  -0.006
  0.361   0.392  -0.137   0.035   0.486  -0.368  -0.398   0.200  -0.104  -0.482   1.808  -0.312   0.129   0.026  -0.004  -0.027
  0.006  -0.015   0.004   0.024  -0.058   0.024   0.036  -0.031   0.010   0.079  -0.312   0.069  -0.031  -0.001  -0.001   0.006
 -0.190  -0.318   0.199  -0.148  -0.051   0.198   0.320  -0.214   0.142   0.052   0.129  -0.031   0.254  -0.032  -0.032  -0.037
 -0.148  -0.026   0.323   0.093   0.109   0.145   0.054  -0.291  -0.083  -0.121   0.026  -0.001  -0.032   0.256  -0.014   0.005
 -0.436  -0.158   0.075  -0.073   0.179   0.469   0.154  -0.070   0.067  -0.188  -0.004  -0.001  -0.032  -0.014   0.188   0.005
  0.015   0.024   0.003   0.014   0.011  -0.020  -0.037   0.012  -0.021  -0.006  -0.027   0.006  -0.037   0.005   0.005   0.007
  0.009   0.006  -0.044  -0.003  -0.014  -0.016  -0.013   0.046   0.009   0.018  -0.003  -0.000   0.004  -0.037   0.003  -0.001
  0.017   0.014  -0.009  -0.000  -0.004  -0.042  -0.020   0.009  -0.005   0.015   0.001  -0.001   0.005   0.003  -0.024  -0.001
 total augmentation occupancy for first ion, spin component:           2
  4.793  -0.287  -0.113   0.793  -0.657  -2.706   0.272  -0.001  -0.512   0.426   0.066   0.055  -0.082  -0.050  -0.143  -0.009
 -0.287   5.523  -1.202  -1.449   0.860   0.268  -3.341   0.804   1.058  -0.616   0.116   0.036  -0.089  -0.005  -0.044  -0.019
 -0.113  -1.202   3.846   0.471  -0.070   0.040   0.817  -2.079  -0.409   0.095   0.034  -0.053   0.072   0.055   0.029   0.020
  0.793  -1.449   0.471   4.342  -0.303  -0.536   1.041  -0.414  -2.405   0.338  -0.083   0.058  -0.022   0.005  -0.011  -0.004
 -0.657   0.860  -0.070  -0.303   3.877   0.432  -0.607   0.085   0.343  -1.960   0.074   0.029  -0.041   0.037   0.057   0.008
 -2.706   0.268   0.040  -0.536   0.432   1.442  -0.214   0.004   0.375  -0.299  -0.026  -0.041   0.042   0.031   0.072   0.007
  0.272  -3.341   0.817   1.041  -0.607  -0.214   1.935  -0.574  -0.769   0.443  -0.059  -0.030   0.052  -0.008   0.025   0.014
 -0.001   0.804  -2.079  -0.414   0.085   0.004  -0.574   1.018   0.311  -0.076  -0.035   0.027  -0.039  -0.038  -0.018  -0.014
 -0.512   1.058  -0.409  -2.405   0.343   0.375  -0.769   0.311   1.265  -0.248   0.074  -0.029   0.007  -0.007   0.012   0.004
  0.426  -0.616   0.095   0.338  -1.960  -0.299   0.443  -0.076  -0.248   0.955  -0.026  -0.024   0.019  -0.013  -0.028  -0.004
  0.066   0.116   0.034  -0.083   0.074  -0.026  -0.059  -0.035   0.074  -0.026  -0.169   0.083  -0.022  -0.005  -0.006   0.003
  0.055   0.036  -0.053   0.058   0.029  -0.041  -0.030   0.027  -0.029  -0.024   0.083  -0.018   0.003   0.001  -0.001  -0.002
 -0.082  -0.089   0.072  -0.022  -0.041   0.042   0.052  -0.039   0.007   0.019  -0.022   0.003   0.002   0.002   0.004   0.006
 -0.050  -0.005   0.055   0.005   0.037   0.031  -0.008  -0.038  -0.007  -0.013  -0.005   0.001   0.002  -0.006   0.005  -0.000
 -0.143  -0.044   0.029  -0.011   0.057   0.072   0.025  -0.018   0.012  -0.028  -0.006  -0.001   0.004   0.005   0.006  -0.000
 -0.009  -0.019   0.020  -0.004   0.008   0.007   0.014  -0.014   0.004  -0.004   0.003  -0.002   0.006  -0.000  -0.000  -0.001
 -0.007  -0.010   0.003   0.009   0.003   0.005   0.006  -0.005  -0.006  -0.002   0.001  -0.000  -0.001   0.005  -0.000   0.000
 -0.037  -0.004   0.001  -0.010   0.015   0.026   0.003  -0.001   0.007  -0.011   0.000  -0.000  -0.000  -0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.293   0.379   6.084   6.757
  2        0.293   0.379   6.084   6.757
  3        0.293   0.379   6.084   6.757
  4        0.293   0.379   6.084   6.757
  5        0.293   0.379   6.084   6.757
  6        0.293   0.379   6.084   6.757
  7        0.643   0.048   0.000   0.690
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.643   0.048   0.000   0.690
 11        0.643   0.048   0.000   0.690
 12        0.643   0.048   0.000   0.690
 13        0.647   0.046   0.000   0.693
 14        0.647   0.046   0.000   0.693
 15        0.647   0.046   0.000   0.693
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.693
 19        0.642   0.046   0.000   0.688
 20        0.642   0.046   0.000   0.688
 21        0.642   0.046   0.000   0.688
 22        0.642   0.046   0.000   0.688
 23        0.642   0.046   0.000   0.688
 24        0.642   0.046   0.000   0.688
 25        0.852   1.706   0.000   2.558
 26        0.852   1.706   0.000   2.558
 27        0.852   1.706   0.000   2.558
 28        0.852   1.706   0.000   2.558
 29        0.852   1.706   0.000   2.558
 30        0.852   1.706   0.000   2.558
 31        0.857   1.789   0.000   2.646
 32        0.857   1.789   0.000   2.646
 33        0.857   1.789   0.000   2.646
 34        0.857   1.789   0.000   2.646
 35        0.857   1.789   0.000   2.646
 36        0.857   1.789   0.000   2.646
 37        0.872   1.768   0.000   2.640
 38        0.872   1.768   0.000   2.640
 39        0.872   1.768   0.000   2.640
 40        0.872   1.768   0.000   2.640
 41        0.872   1.768   0.000   2.640
 42        0.872   1.768   0.000   2.640
 43        0.860   1.780   0.000   2.640
 44        0.860   1.780   0.000   2.640
 45        0.860   1.780   0.000   2.640
 46        0.860   1.780   0.000   2.640
 47        0.860   1.780   0.000   2.640
 48        0.860   1.780   0.000   2.640
 49        0.871   1.762   0.000   2.633
 50        0.871   1.762   0.000   2.633
 51        0.871   1.762   0.000   2.633
 52        0.871   1.762   0.000   2.633
 53        0.871   1.762   0.000   2.633
 54        0.871   1.762   0.000   2.633
 55        0.871   1.783   0.000   2.654
 56        0.871   1.783   0.000   2.654
 57        0.871   1.783   0.000   2.654
 58        0.871   1.783   0.000   2.654
 59        0.871   1.783   0.000   2.654
 60        0.871   1.783   0.000   2.654
 61        0.862   1.693   0.000   2.555
 62        0.862   1.693   0.000   2.555
 63        0.862   1.693   0.000   2.555
 64        0.862   1.693   0.000   2.555
 65        0.862   1.693   0.000   2.555
 66        0.862   1.693   0.000   2.555
 67        1.552   3.555   0.000   5.106
 68        1.552   3.555   0.000   5.106
 69        1.552   3.555   0.000   5.106
 70        1.552   3.555   0.000   5.106
 71        1.552   3.555   0.000   5.106
 72        1.552   3.555   0.000   5.106
 73        1.563   3.596   0.000   5.160
 74        1.563   3.596   0.000   5.160
 75        1.563   3.596   0.000   5.160
 76        1.563   3.596   0.000   5.160
 77        1.563   3.596   0.000   5.160
 78        1.563   3.596   0.000   5.160
 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       77.724 141.085  36.506 255.316
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.024   3.504   3.547
  2        0.019   0.024   3.504   3.547
  3        0.019   0.024   3.504   3.547
  4        0.019   0.024   3.504   3.547
  5        0.019   0.024   3.504   3.547
  6        0.019   0.024   3.504   3.547
  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  -0.000
 26        0.000  -0.001   0.000  -0.000
 27        0.000  -0.001   0.000  -0.000
 28        0.000  -0.001   0.000  -0.000
 29        0.000  -0.001   0.000  -0.000
 30        0.000  -0.001   0.000  -0.000
 31        0.002   0.013   0.000   0.015
 32        0.002   0.013   0.000   0.015
 33        0.002   0.013   0.000   0.015
 34        0.002   0.013   0.000   0.015
 35        0.002   0.013   0.000   0.015
 36        0.002   0.013   0.000   0.015
 37        0.000  -0.002   0.000  -0.002
 38        0.000  -0.002   0.000  -0.002
 39        0.000  -0.002   0.000  -0.002
 40        0.000  -0.002   0.000  -0.002
 41        0.000  -0.002   0.000  -0.002
 42        0.000  -0.002   0.000  -0.002
 43        0.000   0.008   0.000   0.008
 44        0.000   0.008   0.000   0.008
 45        0.000   0.008   0.000   0.008
 46        0.000   0.008   0.000   0.008
 47        0.000   0.008   0.000   0.008
 48        0.000   0.008   0.000   0.008
 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   0.010   0.000   0.011
 56        0.002   0.010   0.000   0.011
 57        0.002   0.010   0.000   0.011
 58        0.002   0.010   0.000   0.011
 59        0.002   0.010   0.000   0.011
 60        0.002   0.010   0.000   0.011
 61        0.001  -0.005   0.000  -0.004
 62        0.001  -0.005   0.000  -0.004
 63        0.001  -0.005   0.000  -0.004
 64        0.001  -0.005   0.000  -0.004
 65        0.001  -0.005   0.000  -0.004
 66        0.001  -0.005   0.000  -0.004
 67        0.013   0.108   0.000   0.121
 68        0.013   0.108   0.000   0.121
 69        0.013   0.108   0.000   0.121
 70        0.013   0.108   0.000   0.121
 71        0.013   0.108   0.000   0.121
 72        0.013   0.108   0.000   0.121
 73        0.013   0.090   0.000   0.103
 74        0.013   0.090   0.000   0.103
 75        0.013   0.090   0.000   0.103
 76        0.013   0.090   0.000   0.103
 77        0.013   0.090   0.000   0.103
 78        0.013   0.090   0.000   0.103
 79        0.004   0.046   0.000   0.050
 80        0.004   0.046   0.000   0.050
 81        0.004   0.046   0.000   0.050
 82        0.004   0.046   0.000   0.050
 83        0.004   0.046   0.000   0.050
 84        0.004   0.046   0.000   0.050
------------------------------------------------
tot        0.325   1.726  21.026  23.078
 
    FORLOC:  cpu time    0.0510: real time    0.0510
    FORNL :  cpu time    6.7111: real time    6.7188
    STRESS:  cpu time    8.4016: real time    8.4120
    FORCOR:  cpu time    0.4740: real time    0.4755
    OFIELD:  cpu time    0.0015: real time    0.0025

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

         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)   -5.89114

 E6    (eV) :    -4.0085
 E8    (eV) :    -1.8827
 % E8        : 31.96
    FORVDW:  cpu time    0.4068: real time    0.5896

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   218.98560   218.98560   218.98560
  Ewald   -4505.56322 -4506.71385 49188.43580    -0.30597     0.04866    -0.26319
  Hartree  2106.93824  2105.89682 51853.84459    -0.28811     0.02714    -0.21908
  E(xc)   -1469.55100 -1469.55126 -1460.45207     0.00000     0.00011    -0.00020
  Local   -1554.23046 -1552.04417************     0.59519    -0.07393     0.47740
  n-local  -775.00114  -775.00085  -801.05533    -0.00007    -0.00019     0.00042
  augment   341.23811   341.23696   352.43521    -0.00021    -0.00001    -0.00002
  Kinetic  5640.42724  5640.43127  5473.82056    -0.00071    -0.00138     0.00418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.26882    -3.26877    -5.19062     0.00002     0.00000     0.00001
  -------------------------------------------------------------------------------------
  Total      -0.02545    -0.02826    -8.13295     0.00015     0.00040    -0.00049
  in kB      -0.01418    -0.01574    -4.53055     0.00008     0.00022    -0.00027
  external pressure =       -1.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2876.13
      direct lattice vectors                 reciprocal lattice vectors
     0.000026702  0.000000000 -6.869500000     0.000000384 -0.000000222 -0.145571002
   -10.993763287-19.041626822  0.000000000    -0.045480214 -0.026258328 -0.000000177
   -10.993848312 19.041675904 -0.000058072    -0.045480097  0.026258125 -0.000000177

  length of vectors
     6.869500000 21.987414201 21.987499220     0.145571002  0.052516185  0.052515982


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.184E+03 0.358E+03 0.634E+01   -.184E+03 -.357E+03 -.544E+01   0.625E+00 -.188E+01 -.954E+00
   -.402E+03 -.201E+02 0.633E+01   0.401E+03 0.188E+02 -.544E+01   0.131E+01 0.148E+01 -.955E+00
   0.219E+03 -.338E+03 0.633E+01   -.217E+03 0.338E+03 -.543E+01   -.194E+01 0.398E+00 -.951E+00
   0.219E+03 0.338E+03 -.633E+01   -.217E+03 -.338E+03 0.543E+01   -.194E+01 -.398E+00 0.953E+00
   0.184E+03 -.358E+03 -.633E+01   -.184E+03 0.357E+03 0.543E+01   0.626E+00 0.188E+01 0.952E+00
   -.402E+03 0.202E+02 -.634E+01   0.401E+03 -.188E+02 0.544E+01   0.131E+01 -.148E+01 0.955E+00
   0.194E+02 -.471E+02 0.567E+02   -.190E+02 0.488E+02 -.623E+02   -.403E+00 -.170E+01 0.560E+01
   0.311E+02 0.403E+02 0.567E+02   -.327E+02 -.408E+02 -.623E+02   0.167E+01 0.499E+00 0.560E+01
   -.505E+02 0.673E+01 0.567E+02   0.517E+02 -.793E+01 -.623E+02   -.127E+01 0.120E+01 0.560E+01
   -.505E+02 -.673E+01 -.567E+02   0.517E+02 0.793E+01 0.623E+02   -.127E+01 -.120E+01 -.560E+01
   0.194E+02 0.471E+02 -.567E+02   -.190E+02 -.488E+02 0.623E+02   -.403E+00 0.170E+01 -.560E+01
   0.311E+02 -.403E+02 -.567E+02   -.327E+02 0.408E+02 0.623E+02   0.167E+01 -.499E+00 -.560E+01
   -.468E+02 0.399E+02 -.386E+02   0.482E+02 -.444E+02 0.419E+02   -.143E+01 0.451E+01 -.329E+01
   -.111E+02 -.604E+02 -.386E+02   0.143E+02 0.639E+02 0.419E+02   -.319E+01 -.349E+01 -.329E+01
   0.579E+02 0.206E+02 -.386E+02   -.625E+02 -.195E+02 0.419E+02   0.462E+01 -.102E+01 -.329E+01
   0.579E+02 -.206E+02 0.386E+02   -.625E+02 0.195E+02 -.419E+02   0.462E+01 0.102E+01 0.329E+01
   -.468E+02 -.399E+02 0.386E+02   0.482E+02 0.444E+02 -.419E+02   -.143E+01 -.451E+01 0.329E+01
   -.111E+02 0.604E+02 0.386E+02   0.143E+02 -.639E+02 -.419E+02   -.319E+01 0.349E+01 0.329E+01
   -.560E+02 0.359E+02 -.542E+02   0.574E+02 -.350E+02 0.597E+02   -.139E+01 -.877E+00 -.557E+01
   -.310E+01 -.665E+02 -.542E+02   0.164E+01 0.672E+02 0.597E+02   0.145E+01 -.765E+00 -.557E+01
   0.591E+02 0.305E+02 -.542E+02   -.591E+02 -.322E+02 0.597E+02   -.651E-01 0.164E+01 -.557E+01
   0.591E+02 -.305E+02 0.542E+02   -.591E+02 0.322E+02 -.597E+02   -.651E-01 -.164E+01 0.557E+01
   -.560E+02 -.359E+02 0.542E+02   0.574E+02 0.350E+02 -.597E+02   -.139E+01 0.877E+00 0.557E+01
   -.311E+01 0.665E+02 0.542E+02   0.165E+01 -.672E+02 -.597E+02   0.145E+01 0.765E+00 0.557E+01
   -.844E+02 0.226E+03 -.662E+01   0.842E+02 -.232E+03 0.473E+01   0.217E+00 0.531E+01 0.188E+01
   -.154E+03 -.186E+03 -.662E+01   0.158E+03 0.189E+03 0.473E+01   -.471E+01 -.247E+01 0.188E+01
   0.238E+03 -.400E+02 -.661E+01   -.243E+03 0.428E+02 0.473E+01   0.449E+01 -.284E+01 0.188E+01
   0.238E+03 0.400E+02 0.661E+01   -.243E+03 -.428E+02 -.472E+01   0.449E+01 0.284E+01 -.188E+01
   -.845E+02 -.226E+03 0.662E+01   0.843E+02 0.232E+03 -.473E+01   0.218E+00 -.531E+01 -.188E+01
   -.154E+03 0.186E+03 0.662E+01   0.158E+03 -.189E+03 -.473E+01   -.471E+01 0.247E+01 -.188E+01
   0.168E+03 -.809E+02 0.178E+02   -.169E+03 0.815E+02 -.169E+02   0.103E+01 -.634E+00 -.853E+00
   -.140E+02 0.186E+03 0.178E+02   0.139E+02 -.187E+03 -.169E+02   0.343E-01 0.121E+01 -.852E+00
   -.154E+03 -.105E+03 0.178E+02   0.155E+03 0.106E+03 -.169E+02   -.106E+01 -.574E+00 -.853E+00
   -.154E+03 0.105E+03 -.178E+02   0.155E+03 -.106E+03 0.169E+02   -.106E+01 0.573E+00 0.852E+00
   0.168E+03 0.809E+02 -.178E+02   -.169E+03 -.815E+02 0.169E+02   0.103E+01 0.634E+00 0.852E+00
   -.140E+02 -.186E+03 -.178E+02   0.140E+02 0.187E+03 0.169E+02   0.341E-01 -.121E+01 0.853E+00
   0.102E+03 -.964E+02 0.996E+02   -.102E+03 0.973E+02 -.101E+03   0.465E+00 -.922E+00 0.137E+01
   0.326E+02 0.136E+03 0.996E+02   -.332E+02 -.137E+03 -.101E+03   0.566E+00 0.864E+00 0.137E+01
   -.134E+03 -.399E+02 0.996E+02   0.135E+03 0.399E+02 -.101E+03   -.103E+01 0.574E-01 0.137E+01
   -.134E+03 0.399E+02 -.996E+02   0.135E+03 -.399E+02 0.101E+03   -.103E+01 -.570E-01 -.137E+01
   0.102E+03 0.964E+02 -.996E+02   -.102E+03 -.973E+02 0.101E+03   0.466E+00 0.922E+00 -.137E+01
   0.326E+02 -.136E+03 -.996E+02   -.332E+02 0.137E+03 0.101E+03   0.565E+00 -.865E+00 -.137E+01
   0.791E+02 -.114E+02 0.162E+01   -.794E+02 0.116E+02 -.173E+01   0.274E+00 -.234E+00 0.115E+00
   -.297E+02 0.742E+02 0.162E+01   0.296E+02 -.745E+02 -.173E+01   0.642E-01 0.354E+00 0.116E+00
   -.494E+02 -.628E+02 0.161E+01   0.497E+02 0.629E+02 -.173E+01   -.340E+00 -.122E+00 0.116E+00
   -.494E+02 0.628E+02 -.162E+01   0.497E+02 -.629E+02 0.173E+01   -.339E+00 0.122E+00 -.115E+00
   0.791E+02 0.114E+02 -.162E+01   -.794E+02 -.116E+02 0.173E+01   0.275E+00 0.233E+00 -.116E+00
   -.297E+02 -.742E+02 -.161E+01   0.296E+02 0.745E+02 0.173E+01   0.640E-01 -.355E+00 -.115E+00
   -.109E+03 0.136E+03 -.958E+02   0.109E+03 -.137E+03 0.961E+02   -.244E+00 0.747E+00 -.332E+00
   -.630E+02 -.163E+03 -.958E+02   0.635E+02 0.163E+03 0.961E+02   -.524E+00 -.584E+00 -.332E+00
   0.172E+03 0.267E+02 -.958E+02   -.173E+03 -.265E+02 0.961E+02   0.769E+00 -.162E+00 -.332E+00
   0.172E+03 -.267E+02 0.958E+02   -.173E+03 0.265E+02 -.961E+02   0.769E+00 0.162E+00 0.333E+00
   -.109E+03 -.136E+03 0.958E+02   0.109E+03 0.137E+03 -.961E+02   -.244E+00 -.747E+00 0.332E+00
   -.630E+02 0.162E+03 0.958E+02   0.635E+02 -.163E+03 -.961E+02   -.524E+00 0.585E+00 0.333E+00
   -.131E+03 0.155E+03 -.123E+03   0.131E+03 -.155E+03 0.124E+03   -.319E+00 -.261E-01 -.157E+01
   -.694E+02 -.191E+03 -.123E+03   0.692E+02 0.191E+03 0.124E+03   0.182E+00 -.263E+00 -.157E+01
   0.200E+03 0.353E+02 -.123E+03   -.200E+03 -.356E+02 0.124E+03   0.137E+00 0.289E+00 -.157E+01
   0.200E+03 -.353E+02 0.123E+03   -.200E+03 0.356E+02 -.124E+03   0.136E+00 -.290E+00 0.157E+01
   -.131E+03 -.155E+03 0.123E+03   0.131E+03 0.155E+03 -.124E+03   -.319E+00 0.261E-01 0.157E+01
   -.694E+02 0.191E+03 0.123E+03   0.692E+02 -.191E+03 -.124E+03   0.182E+00 0.262E+00 0.157E+01
   0.230E+03 -.126E+03 -.311E+02   -.235E+03 0.128E+03 0.349E+02   0.506E+01 -.241E+01 -.382E+01
   -.639E+01 0.262E+03 -.311E+02   0.685E+01 -.268E+03 0.349E+02   -.441E+00 0.559E+01 -.382E+01
   -.224E+03 -.137E+03 -.311E+02   0.229E+03 0.140E+03 0.349E+02   -.462E+01 -.318E+01 -.382E+01
   -.224E+03 0.137E+03 0.311E+02   0.229E+03 -.140E+03 -.349E+02   -.462E+01 0.318E+01 0.382E+01
   0.230E+03 0.126E+03 0.311E+02   -.235E+03 -.128E+03 -.349E+02   0.506E+01 0.241E+01 0.382E+01
   -.640E+01 -.262E+03 0.311E+02   0.687E+01 0.268E+03 -.349E+02   -.442E+00 -.559E+01 0.382E+01
   -.266E+03 0.267E+03 -.926E+02   0.275E+03 -.242E+03 0.111E+03   -.848E+01 -.247E+02 -.187E+02
   -.977E+02 -.364E+03 -.926E+02   0.721E+02 0.359E+03 0.111E+03   0.256E+02 0.501E+01 -.187E+02
   0.364E+03 0.973E+02 -.926E+02   -.347E+03 -.117E+03 0.111E+03   -.172E+02 0.197E+02 -.187E+02
   0.364E+03 -.973E+02 0.926E+02   -.347E+03 0.117E+03 -.111E+03   -.172E+02 -.197E+02 0.187E+02
   -.266E+03 -.267E+03 0.926E+02   0.275E+03 0.242E+03 -.111E+03   -.848E+01 0.247E+02 0.187E+02
   -.977E+02 0.364E+03 0.926E+02   0.721E+02 -.359E+03 -.111E+03   0.256E+02 -.501E+01 0.187E+02
   0.229E+03 0.867E+02 0.107E+02   -.211E+03 -.113E+03 -.451E+01   -.184E+02 0.259E+02 -.624E+01
   -.190E+03 0.155E+03 0.107E+02   0.203E+03 -.126E+03 -.450E+01   -.132E+02 -.289E+02 -.624E+01
   -.394E+02 -.242E+03 0.107E+02   0.778E+01 0.239E+03 -.450E+01   0.316E+02 0.300E+01 -.624E+01
   -.394E+02 0.242E+03 -.107E+02   0.776E+01 -.239E+03 0.450E+01   0.316E+02 -.300E+01 0.623E+01
   0.229E+03 -.867E+02 -.107E+02   -.211E+03 0.113E+03 0.450E+01   -.184E+02 -.259E+02 0.624E+01
   -.190E+03 -.155E+03 -.107E+02   0.203E+03 0.126E+03 0.451E+01   -.132E+02 0.289E+02 0.623E+01
   0.215E+03 0.444E+03 0.137E+03   -.232E+03 -.461E+03 -.173E+03   0.175E+02 0.174E+02 0.364E+02
   -.492E+03 -.361E+02 0.137E+03   0.516E+03 0.296E+02 -.173E+03   -.238E+02 0.646E+01 0.364E+02
   0.277E+03 -.408E+03 0.137E+03   -.283E+03 0.432E+03 -.173E+03   0.630E+01 -.238E+02 0.364E+02
   0.277E+03 0.408E+03 -.137E+03   -.283E+03 -.432E+03 0.173E+03   0.630E+01 0.238E+02 -.364E+02
   0.215E+03 -.444E+03 -.137E+03   -.232E+03 0.461E+03 0.173E+03   0.175E+02 -.174E+02 -.364E+02
   -.492E+03 0.361E+02 -.137E+03   0.516E+03 -.296E+02 0.173E+03   -.238E+02 -.646E+01 -.364E+02
 -----------------------------------------------------------------------------------------------
   -.114E-02 0.344E-02 0.325E-02   0.000E+00 0.178E-13 0.142E-12   -.196E-02 0.324E-02 -.108E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -11.44622      5.53151     -5.71602         0.005361      0.006953     -0.005092
    -10.06118      6.36333     -1.13637        -0.011134      0.002303     -0.006034
    -11.47408      7.14693     -3.42619         0.002663     -0.008687     -0.002824
    -11.47404     -7.14690     -1.15354         0.004326      0.008482      0.004635
    -11.44616     -5.53149     -5.73320         0.006165     -0.006399      0.003677
    -10.06112     -6.36333     -3.44335        -0.009855     -0.002697      0.005834
    -14.99904      8.71035     -1.51592        -0.005455     -0.006844     -0.007398
    -11.03768      1.69707     -3.80580         0.009030     -0.001265     -0.006506
     -6.94475      8.63440     -6.09562        -0.003267      0.008224     -0.006584
     -6.94468     -8.63430     -5.35356        -0.003203     -0.008427      0.006643
    -14.99904     -8.71027     -3.06379        -0.005452      0.007017      0.007178
    -11.03762     -1.69705     -0.77398         0.008890      0.001210      0.006778
     -9.85768      0.03997     -0.01186        -0.013206      0.003196      0.002513
     -6.09964     10.48484     -2.30166         0.003746     -0.013494      0.002036
    -17.02408      8.51708     -4.59146         0.009348      0.009920      0.002562
    -17.02408     -8.51694     -6.85776         0.009174     -0.010058     -0.002737
     -9.85761     -0.03998     -4.56794        -0.013193     -0.003238     -0.002487
     -6.09948    -10.48468     -2.27802         0.004190      0.012874     -0.002670
     -9.81915      2.31749     -5.91399        -0.001453      0.003882     -0.003280
     -8.09135      9.37952     -1.33434        -0.002563     -0.003345     -0.003305
    -15.07098      7.34495     -3.62409         0.004310     -0.000533     -0.004135
    -15.07096     -7.34485     -0.95562         0.004277      0.000302      0.003964
     -9.81899     -2.31751     -5.53526        -0.001561     -0.004025      0.003596
     -8.09116     -9.37937     -3.24540        -0.002444      0.003452      0.003766
    -10.32971      3.31873     -0.87094         0.006487      0.001026     -0.007428
     -8.70316      8.43674     -3.16079        -0.004495      0.004544     -0.005864
    -13.94865      7.28637     -5.45057        -0.002264     -0.006330     -0.007904
    -13.94861     -7.28633     -5.99865        -0.001311      0.006991      0.008997
    -10.32958     -3.31874     -3.70880         0.007068      0.000007      0.006000
     -8.70306     -8.43666     -1.41894        -0.004407     -0.004780      0.007757
    -13.95919      7.68141     -6.83112        -0.005380     -0.009799     -0.007995
    -10.66655      3.11207     -2.25150         0.010274      0.001902     -0.006604
     -8.35575      8.24835     -4.54133        -0.006438      0.007363     -0.008104
     -8.35569     -8.24827     -0.03838        -0.006027     -0.008759      0.007129
    -13.95917     -7.68137     -4.61808        -0.003555      0.010656      0.006635
    -10.66644     -3.11206     -2.32826         0.009857     -0.001018      0.008362
    -15.05774      8.40072     -0.47262        -0.004180     -0.004740     -0.000585
    -10.74020      1.80108     -2.76247         0.006097     -0.002451     -0.003942
     -7.18355      8.84003     -5.05229        -0.001024      0.005456     -0.003827
     -7.18345     -8.83994     -6.39689        -0.002685     -0.004625      0.003577
    -15.05771     -8.40064     -4.10710        -0.003884      0.004166      0.001853
    -10.74013     -1.80105     -1.81730         0.005584      0.000668      0.002875
    -16.17522      8.71408     -6.57581         0.003922      0.001563     -0.001001
    -10.45279      0.67661     -1.99619        -0.004306      0.002029     -0.000209
     -6.35340      9.65112     -4.28600        -0.001547     -0.005600      0.000789
     -6.35332     -9.65102     -0.29368         0.000403      0.004871      0.000376
    -16.17523     -8.71396     -4.87340         0.005265     -0.002109     -0.000999
    -10.45275     -0.67659     -2.58361        -0.004859     -0.002705      0.001202
    -10.12276      0.89392     -0.63722        -0.007430      0.002779     -0.002332
     -6.70666      9.82831     -2.92704         0.003645     -0.007161     -0.002341
    -16.15203      8.31962     -5.21684         0.005620      0.005716     -0.001837
    -16.15202     -8.31951     -6.23239         0.005544     -0.005912      0.003937
    -10.12267     -0.89392     -3.94256        -0.007673     -0.002413      0.001578
     -6.70652     -9.82819     -1.65266         0.002733      0.008693      0.003257
    -10.08325      2.16421     -0.09094        -0.003500      0.004592     -0.006934
     -7.82654      9.22744     -2.38078        -0.003082     -0.005518     -0.007041
    -15.07169      7.65024     -4.67058         0.005475      0.000317     -0.004803
    -15.07165     -7.65016     -6.77864         0.003962     -0.001341      0.004922
    -10.08311     -2.16422     -4.48881        -0.002623     -0.005055      0.006921
     -7.82640     -9.22730     -2.19893        -0.002052      0.003582      0.006175
    -12.90122      7.34265     -0.91050        -0.009616     -0.018095     -0.014637
    -10.90218      4.19772     -3.20036         0.020039     -0.001200     -0.015886
     -9.17812      7.50144     -5.49019        -0.008692      0.018033     -0.016079
     -9.17807     -7.50141     -5.95902        -0.009991     -0.017774      0.014504
    -12.90116     -7.34261     -3.66921        -0.010766      0.016699      0.015016
    -10.90209     -4.19769     -1.37938         0.019294     -0.001039      0.015697
    -10.21470      4.51427     -0.27894         0.008593      0.004116     -0.008344
     -9.79603      7.93855     -2.56878        -0.005329      0.009903     -0.008906
    -12.97080      6.58898     -4.85858        -0.001078     -0.010436     -0.007285
    -12.97074     -6.58896     -6.59064        -0.004436      0.010397      0.005561
    -10.21458     -4.51428     -4.30080         0.011592     -0.002459      0.009044
     -9.79594     -7.93851     -2.01094        -0.006261     -0.007913      0.006848
    -12.01383      6.45223     -0.55762        -0.011654     -0.016401     -0.010009
    -10.57474      5.41142     -2.84749         0.023316     -0.000069     -0.010452
    -10.39290      7.17810     -5.13730        -0.012263      0.020220     -0.011222
    -10.39288     -7.17812     -6.31190        -0.010325     -0.016591      0.009482
    -12.01377     -6.45220     -4.02208        -0.012300      0.017723      0.010646
    -10.57470     -5.41141     -1.73225         0.021674      0.002459      0.009581
    -11.37163      3.99812     -4.36894         0.028163      0.001871     -0.011102
     -8.77053      7.19472     -6.65878        -0.015134      0.021111     -0.011457
    -12.83936      7.84899     -2.07908        -0.013515     -0.024092     -0.011634
    -12.83932     -7.84896     -2.50063        -0.010708      0.022239      0.011884
    -11.37153     -3.99808     -0.21080         0.026956     -0.000407      0.012918
     -8.77050     -7.19467     -4.79044        -0.015464     -0.023705      0.013109
 -----------------------------------------------------------------------------------
    total drift:                               -0.003106      0.006674      0.002168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -622.83595819 eV

  energy  without entropy=     -622.83595819  energy(sigma->0) =     -622.83595819
 


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


    POTLOK:  cpu time    0.5595: real time    0.5617


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


 stress matrix after NEB project (eV)
     -0.02545      0.00015     -0.00049
      0.00015     -0.02826      0.00040
     -0.00049      0.00040     -8.13295
  FORCES: max atom, RMS     0.031192    0.015146
  FORCE total and by dimension    0.138817    0.028163
  Stress total and by dimension    8.133042    8.132953
 writing wavefunctions
     LOOP+:  cpu time   77.3354: real time   77.9672
    4ORBIT:  cpu time    0.0001: real time    0.0005
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.293   0.379   6.084   6.757
  2        0.293   0.379   6.084   6.757
  3        0.293   0.379   6.084   6.757
  4        0.293   0.379   6.084   6.757
  5        0.293   0.379   6.084   6.757
  6        0.293   0.379   6.084   6.757
  7        0.643   0.048   0.000   0.690
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.690
 10        0.643   0.048   0.000   0.690
 11        0.643   0.048   0.000   0.690
 12        0.643   0.048   0.000   0.690
 13        0.647   0.046   0.000   0.693
 14        0.647   0.046   0.000   0.693
 15        0.647   0.046   0.000   0.693
 16        0.647   0.046   0.000   0.693
 17        0.647   0.046   0.000   0.693
 18        0.647   0.046   0.000   0.693
 19        0.642   0.046   0.000   0.688
 20        0.642   0.046   0.000   0.688
 21        0.642   0.046   0.000   0.688
 22        0.642   0.046   0.000   0.688
 23        0.642   0.046   0.000   0.688
 24        0.642   0.046   0.000   0.688
 25        0.852   1.706   0.000   2.558
 26        0.852   1.706   0.000   2.558
 27        0.852   1.706   0.000   2.558
 28        0.852   1.706   0.000   2.558
 29        0.852   1.706   0.000   2.558
 30        0.852   1.706   0.000   2.558
 31        0.857   1.789   0.000   2.646
 32        0.857   1.789   0.000   2.646
 33        0.857   1.789   0.000   2.646
 34        0.857   1.789   0.000   2.646
 35        0.857   1.789   0.000   2.646
 36        0.857   1.789   0.000   2.646
 37        0.872   1.768   0.000   2.640
 38        0.872   1.768   0.000   2.640
 39        0.872   1.768   0.000   2.640
 40        0.872   1.768   0.000   2.640
 41        0.872   1.768   0.000   2.640
 42        0.872   1.768   0.000   2.640
 43        0.860   1.780   0.000   2.640
 44        0.860   1.780   0.000   2.640
 45        0.860   1.780   0.000   2.640
 46        0.860   1.780   0.000   2.640
 47        0.860   1.780   0.000   2.640
 48        0.860   1.780   0.000   2.640
 49        0.871   1.762   0.000   2.633
 50        0.871   1.762   0.000   2.633
 51        0.871   1.762   0.000   2.633
 52        0.871   1.762   0.000   2.633
 53        0.871   1.762   0.000   2.633
 54        0.871   1.762   0.000   2.633
 55        0.871   1.783   0.000   2.654
 56        0.871   1.783   0.000   2.654
 57        0.871   1.783   0.000   2.654
 58        0.871   1.783   0.000   2.654
 59        0.871   1.783   0.000   2.654
 60        0.871   1.783   0.000   2.654
 61        0.862   1.693   0.000   2.555
 62        0.862   1.693   0.000   2.555
 63        0.862   1.693   0.000   2.555
 64        0.862   1.693   0.000   2.555
 65        0.862   1.693   0.000   2.555
 66        0.862   1.693   0.000   2.555
 67        1.552   3.555   0.000   5.106
 68        1.552   3.555   0.000   5.106
 69        1.552   3.555   0.000   5.106
 70        1.552   3.555   0.000   5.106
 71        1.552   3.555   0.000   5.106
 72        1.552   3.555   0.000   5.106
 73        1.563   3.596   0.000   5.160
 74        1.563   3.596   0.000   5.160
 75        1.563   3.596   0.000   5.160
 76        1.563   3.596   0.000   5.160
 77        1.563   3.596   0.000   5.160
 78        1.563   3.596   0.000   5.160
 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       77.724 141.085  36.506 255.316
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.024   3.504   3.547
  2        0.019   0.024   3.504   3.547
  3        0.019   0.024   3.504   3.547
  4        0.019   0.024   3.504   3.547
  5        0.019   0.024   3.504   3.547
  6        0.019   0.024   3.504   3.547
  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  -0.000
 26        0.000  -0.001   0.000  -0.000
 27        0.000  -0.001   0.000  -0.000
 28        0.000  -0.001   0.000  -0.000
 29        0.000  -0.001   0.000  -0.000
 30        0.000  -0.001   0.000  -0.000
 31        0.002   0.013   0.000   0.015
 32        0.002   0.013   0.000   0.015
 33        0.002   0.013   0.000   0.015
 34        0.002   0.013   0.000   0.015
 35        0.002   0.013   0.000   0.015
 36        0.002   0.013   0.000   0.015
 37        0.000  -0.002   0.000  -0.002
 38        0.000  -0.002   0.000  -0.002
 39        0.000  -0.002   0.000  -0.002
 40        0.000  -0.002   0.000  -0.002
 41        0.000  -0.002   0.000  -0.002
 42        0.000  -0.002   0.000  -0.002
 43        0.000   0.008   0.000   0.008
 44        0.000   0.008   0.000   0.008
 45        0.000   0.008   0.000   0.008
 46        0.000   0.008   0.000   0.008
 47        0.000   0.008   0.000   0.008
 48        0.000   0.008   0.000   0.008
 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   0.010   0.000   0.011
 56        0.002   0.010   0.000   0.011
 57        0.002   0.010   0.000   0.011
 58        0.002   0.010   0.000   0.011
 59        0.002   0.010   0.000   0.011
 60        0.002   0.010   0.000   0.011
 61        0.001  -0.005   0.000  -0.004
 62        0.001  -0.005   0.000  -0.004
 63        0.001  -0.005   0.000  -0.004
 64        0.001  -0.005   0.000  -0.004
 65        0.001  -0.005   0.000  -0.004
 66        0.001  -0.005   0.000  -0.004
 67        0.013   0.108   0.000   0.121
 68        0.013   0.108   0.000   0.121
 69        0.013   0.108   0.000   0.121
 70        0.013   0.108   0.000   0.121
 71        0.013   0.108   0.000   0.121
 72        0.013   0.108   0.000   0.121
 73        0.013   0.090   0.000   0.103
 74        0.013   0.090   0.000   0.103
 75        0.013   0.090   0.000   0.103
 76        0.013   0.090   0.000   0.103
 77        0.013   0.090   0.000   0.103
 78        0.013   0.090   0.000   0.103
 79        0.004   0.046   0.000   0.050
 80        0.004   0.046   0.000   0.050
 81        0.004   0.046   0.000   0.050
 82        0.004   0.046   0.000   0.050
 83        0.004   0.046   0.000   0.050
 84        0.004   0.046   0.000   0.050
------------------------------------------------
tot        0.325   1.726  21.026  23.078
 

 total amount of memory used by VASP on root node   153100. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      23838. kBytes
   fftplans  :      11690. kBytes
   grid      :      35363. kBytes
   one-center:        279. kBytes
   wavefun   :      51930. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      153.669
                            User time (sec):      150.062
                          System time (sec):        3.606
                         Elapsed time (sec):      157.127
  
                   Maximum memory used (kb):      303120.
                   Average memory used (kb):           0.
  
                          Minor page faults:        94133
                          Major page faults:            8
                 Voluntary context switches:        31881
