 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.01  06:56:40
 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  0.844  0.372  0.663-  74 2.02  70 2.04  80 2.05  76 2.05  68 2.15   2 2.77   3 2.79
   2  0.176  0.289  0.627-  75 2.03  68 2.04  74 2.05  81 2.05  69 2.15   1 2.77   3 2.78
   3  0.510  0.335  0.710-  76 2.03  69 2.04  75 2.05  82 2.05  70 2.15   2 2.78   1 2.79
   4  0.160  0.711  0.334-  79 1.99  73 2.00  83 2.01  77 2.02  71 2.14   6 2.79   5 2.89
   5  0.821  0.666  0.379-  72 1.99  71 2.00  77 2.03  84 2.04  78 2.10   4 2.89
   6  0.456  0.610  0.281-  86 1.85  85 2.10  79 2.14  73 2.15  72 2.17  78 2.22   4 2.79
   7  0.226  0.459  0.912-  38 1.09
   8  0.563  0.451  0.541-  39 1.09
   9  0.892  0.087  0.545-  40 1.09
  10  0.772  0.544  0.089-  41 1.09
  11  0.439  0.910  0.450-  42 1.09
  12  0.111  0.547  0.461-  43 1.09
  13  1.000  0.448  0.453-  50 1.09
  14  0.328  0.003  0.548-  51 1.09
  15  0.662  0.547  0.995-  52 1.09
  16  0.992  0.994  0.550-  53 1.09
  17  0.663  0.447  0.443-  54 1.09
  18  0.326  0.557  0.004-  55 1.09
  19  0.867  0.384  0.509-  56 1.09
  20  0.197  0.124  0.614-  57 1.09
  21  0.531  0.490  0.874-  58 1.09
  22  0.128  0.874  0.492-  59 1.09
  23  0.801  0.509  0.385-  60 1.09
  24  0.461  0.621  0.124-  61 1.09
  25  0.356  0.487  0.201-  86 0.97
  26  0.137  0.377  0.554-  68 1.34  56 1.41  33 1.44
  27  0.469  0.174  0.620-  69 1.34  57 1.42  34 1.44
  28  0.803  0.445  0.824-  70 1.34  58 1.41  32 1.44
  29  0.861  0.824  0.441-  71 1.34  59 1.41  36 1.43
  30  0.536  0.563  0.389-  72 1.34  60 1.41  37 1.43
  31  0.194  0.622  0.175-  73 1.34  61 1.41  35 1.43
  32  0.004  0.437  0.836-  38 1.41  28 1.44  62 1.46
  33  0.339  0.397  0.562-  39 1.41  26 1.44  63 1.46
  34  0.670  0.162  0.600-  40 1.41  27 1.44  64 1.46
  35  0.996  0.600  0.164-  41 1.41  31 1.43  65 1.47
  36  0.663  0.835  0.429-  42 1.41  29 1.43  66 1.47
  37  0.337  0.572  0.410-  43 1.41  30 1.43  67 1.47
  38  0.074  0.468  0.906-   7 1.09  44 1.39  32 1.41
  39  0.410  0.436  0.532-   8 1.09  45 1.39  33 1.41
  40  0.740  0.093  0.561-   9 1.09  46 1.39  34 1.41
  41  0.923  0.562  0.095-  10 1.09  47 1.40  35 1.41
  42  0.590  0.904  0.462-  11 1.09  48 1.40  36 1.41
  43  0.262  0.537  0.444-  12 1.09  49 1.40  37 1.41
  44  0.957  0.509  0.964-  38 1.39  52 1.41  47 1.48
  45  0.294  0.455  0.492-  39 1.39  50 1.41  49 1.48
  46  0.623  0.034  0.542-  40 1.39  51 1.41  48 1.48
  47  0.037  0.546  0.036-  41 1.40  55 1.41  44 1.48
  48  0.703  0.962  0.505-  42 1.40  53 1.41  46 1.48
  49  0.375  0.492  0.457-  43 1.40  54 1.41  45 1.48
  50  0.095  0.435  0.485-  13 1.09  56 1.38  45 1.41
  51  0.424  0.047  0.561-  14 1.09  57 1.38  46 1.41
  52  0.758  0.515  0.951-  15 1.09  58 1.38  44 1.41
  53  0.900  0.950  0.515-  16 1.09  59 1.38  48 1.41
  54  0.572  0.483  0.436-  17 1.09  60 1.38  49 1.41
  55  0.233  0.567  0.048-  18 1.09  61 1.38  47 1.41
  56  0.020  0.399  0.515-  19 1.09  50 1.38  26 1.41
  57  0.350  0.114  0.598-  20 1.09  51 1.38  27 1.42
  58  0.684  0.484  0.884-  21 1.09  52 1.38  28 1.41
  59  0.977  0.883  0.483-  22 1.09  53 1.38  29 1.41
  60  0.650  0.518  0.403-  23 1.09  54 1.38  30 1.41
  61  0.310  0.604  0.115-  24 1.09  55 1.38  31 1.41
  62  0.145  0.398  0.780-  82 1.27  74 1.31  32 1.46
  63  0.479  0.379  0.600-  80 1.27  75 1.31  33 1.46
  64  0.811  0.219  0.619-  81 1.27  76 1.31  34 1.46
  65  0.864  0.612  0.222-  85 1.27  77 1.31  35 1.47
  66  0.531  0.777  0.384-  83 1.28  78 1.29  36 1.47
  67  0.203  0.618  0.399-  84 1.27  79 1.30  37 1.47
  68  0.053  0.340  0.580-  26 1.34   2 2.04   1 2.15
  69  0.385  0.238  0.658-  27 1.34   3 2.04   2 2.15
  70  0.719  0.418  0.761-  28 1.34   1 2.04   3 2.15
  71  0.945  0.760  0.415-  29 1.34   5 2.00   4 2.14
  72  0.621  0.592  0.355-  30 1.34   5 1.99   6 2.17
  73  0.280  0.660  0.238-  31 1.34   4 2.00   6 2.15
  74  0.095  0.380  0.715-  62 1.31   1 2.02   2 2.05
  75  0.428  0.333  0.619-  63 1.31   2 2.03   3 2.05
  76  0.761  0.283  0.665-  64 1.31   3 2.03   1 2.05
  77  0.936  0.645  0.285-  65 1.31   4 2.02   5 2.03
  78  0.595  0.713  0.353-  66 1.29   5 2.10   6 2.22
  79  0.277  0.655  0.373-  67 1.30   4 1.99   6 2.14
  80  0.650  0.405  0.615-  63 1.27   1 2.05
  81  0.982  0.208  0.593-  64 1.27   2 2.05
  82  0.316  0.383  0.791-  62 1.27   3 2.05
  83  0.353  0.790  0.376-  66 1.28   4 2.01
  84  0.022  0.622  0.414-  67 1.27   5 2.04
  85  0.689  0.591  0.212-  65 1.27   6 2.10
  86  0.309  0.529  0.241-  25 0.97   6 1.85
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.036393  0.000000  0.000000      2.000000
  0.072786  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=    230
   number of dos      NEDOS =    301   number of ions     NIONS =     86
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  19  42  19
 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 =     349.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      33.44       225.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.810491  1.531606  8.937606  0.656896
  Thomas-Fermi vector in A             =   1.919676
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           55
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     2876.11
      direct lattice vectors                 reciprocal lattice vectors
     6.869500000  0.000000000  0.000000000     0.145571002  0.000000254  0.000000147
    -0.000038375 21.987400000  0.000000000     0.000000000  0.045480593  0.026258233
     0.000000000-10.993750000 19.041733566     0.000000000  0.000000000  0.052516227

  length of vectors
     6.869500000 21.987400000 21.987500000     0.145571002  0.052516466  0.052516227


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2876.11
      direct lattice vectors                 reciprocal lattice vectors
     6.869500000  0.000000000  0.000000000     0.145571002  0.000000254  0.000000147
    -0.000038375 21.987400000  0.000000000     0.000000000  0.045480593  0.026258233
     0.000000000-10.993750000 19.041733566     0.000000000  0.000000000  0.052516227

  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
   0.03639275  0.00000006  0.00000004       0.500
   0.07278550  0.00000013  0.00000007       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) 
   0.84409408  0.37172681  0.66341386
   0.17635215  0.28927517  0.62658318
   0.50988323  0.33495383  0.70950893
   0.16045378  0.71055002  0.33402684
   0.82126582  0.66577695  0.37909941
   0.45625059  0.61044002  0.28118238
   0.22633054  0.45948964  0.91243321
   0.56262134  0.45128161  0.54081631
   0.89220079  0.08661118  0.54539940
   0.77183651  0.54443224  0.08892048
   0.43928014  0.91013732  0.45034345
   0.11052638  0.54696220  0.46064871
   0.99995883  0.44825263  0.45317565
   0.32797439  0.00273946  0.54820271
   0.66229435  0.54738434  0.99515256
   0.99154642  0.99437269  0.55004708
   0.66340595  0.44713942  0.44328579
   0.32620443  0.55653160  0.00381425
   0.86663727  0.38383975  0.50927191
   0.19686655  0.12352381  0.61354655
   0.53099626  0.48955821  0.87428332
   0.12758768  0.87395189  0.49213324
   0.80093013  0.50937344  0.38533781
   0.46106032  0.62119378  0.12430118
   0.35624553  0.48655025  0.20104104
   0.13730759  0.37737107  0.55421477
   0.46850232  0.17449990  0.62037786
   0.80252377  0.44452817  0.82382888
   0.86144721  0.82357223  0.44069149
   0.53643665  0.56270427  0.38899137
   0.19408165  0.62235528  0.17520359
   0.00399982  0.43691021  0.83613868
   0.33898904  0.39699897  0.56210166
   0.66993613  0.16248038  0.60034030
   0.99554305  0.59957443  0.16412896
   0.66335716  0.83472099  0.42905600
   0.33660994  0.57217913  0.41037965
   0.07364116  0.46836771  0.90575629
   0.40991582  0.43581581  0.53155717
   0.73956672  0.09298532  0.56096468
   0.92272677  0.56195459  0.09499765
   0.59016299  0.90383697  0.46157089
   0.26225644  0.53693286  0.44397113
   0.95660230  0.50876490  0.96412755
   0.29389729  0.45487467  0.49185595
   0.62261319  0.03436743  0.54175057
   0.03651517  0.54554708  0.03616162
   0.70329237  0.96244460  0.50522291
   0.37529353  0.49227255  0.45748933
   0.09532815  0.43538856  0.48483296
   0.42415777  0.04712878  0.56128976
   0.75826913  0.51523191  0.95100217
   0.89961372  0.95007209  0.51504764
   0.57176775  0.48334277  0.43570035
   0.23322247  0.56740913  0.04835852
   0.01973729  0.39872300  0.51540213
   0.34979902  0.11447407  0.59848070
   0.68386033  0.48373149  0.88358184
   0.97667572  0.88299868  0.48349064
   0.64986242  0.51752992  0.40284410
   0.30957030  0.60413929  0.11539758
   0.14479733  0.39834146  0.77972785
   0.47902533  0.37868687  0.60040384
   0.81099038  0.21898580  0.61905340
   0.86384212  0.61163343  0.22183957
   0.53082609  0.77670558  0.38409791
   0.20284063  0.61763492  0.39886810
   0.05317899  0.34029797  0.58029223
   0.38535397  0.23765814  0.65826990
   0.71928613  0.41794529  0.76050849
   0.94464359  0.76000414  0.41472064
   0.62071224  0.59197728  0.35462160
   0.27987995  0.66021759  0.23803873
   0.09461163  0.37969630  0.71535504
   0.42805485  0.33300789  0.61900877
   0.76097545  0.28317578  0.66530340
   0.93589559  0.64481902  0.28541887
   0.59520014  0.71302734  0.35330869
   0.27659730  0.65455395  0.37328114
   0.65009179  0.40451236  0.61518453
   0.98183536  0.20791174  0.59303319
   0.31553602  0.38343271  0.79092379
   0.35347264  0.78976701  0.37637960
   0.02230786  0.62156535  0.41363828
   0.68874921  0.59089576  0.21166403
   0.30902690  0.52937968  0.24137193
 
 position of ions in cartesian coordinates  (Angst):
   5.79849000  0.87990000 12.63255000
   1.21144000 -0.52809000 11.93123000
   3.50263000 -0.43540000 13.51028000
   1.10221000 11.95094000  6.36045000
   5.64166000 10.47098000  7.21871000
   3.13419000 10.33074000  5.35420000
   1.55476000  0.07192000 17.37431000
   3.86491000  3.97691000 10.29808000
   6.12897000 -4.09163000 10.38535000
   5.30211000 10.99308000  1.69320000
   3.01760000 15.06059000  8.57532000
   0.75924000  6.96202000  8.77155000
   6.86920000  4.87381000  8.62925000
   2.25302000 -5.96657000 10.43873000
   4.54961000  1.09510000 18.94943000
   6.81139000 15.81659000 10.47385000
   4.55725000  4.95806000  8.44093000
   2.24084000 12.19475000  0.07263000
   5.95335000  2.84083000  9.69742000
   1.35237000 -4.02921000 11.68299000
   3.64766000  1.15246000 16.64787000
   0.87643000 13.80554000  9.37107000
   5.50197000  6.96349000  7.33750000
   3.16723000 12.29190000  2.36691000
   2.44721000  8.48778000  3.82817000
   0.94322000  2.20451000 10.55321000
   3.21837000 -2.98348000 11.81307000
   5.51292000  0.71705000 15.68713000
   5.91768000 13.26336000  8.39153000
   3.68503000  8.09593000  7.40707000
   1.33322000 11.75783000  3.33618000
   0.02746000  0.41422000 15.92153000
   2.32867000  2.54937000 10.70339000
   4.60212000 -3.02747000 11.43152000
   6.83886000 11.37869000  3.12530000
   4.55690000 13.63641000  8.16997000
   2.31232000  8.06912000  7.81434000
   0.50586000  0.34053000 17.24717000
   2.81590000  3.73865000 10.12177000
   5.08045000 -4.12260000 10.68174000
   6.33865000 11.31154000  1.80892000
   4.05409000 14.79863000  8.78911000
   1.80155000  6.92485000  8.45398000
   6.57136000  0.58704000 18.35866000
   2.01891000  4.59417000  9.36579000
   4.27704000 -5.20022000 10.31587000
   0.25082000 11.59761000  0.68858000
   4.83123000 15.60736000  9.62032000
   2.57806000  5.79427000  8.71139000
   0.65484000  4.24293000  9.23206000
   2.91375000 -5.13444000 10.68793000
   5.20891000  0.87353000 18.10873000
   6.17986000 15.22731000  9.80740000
   3.92774000  5.83747000  8.29649000
   1.60210000 11.94421000  0.92083000
   0.13557000  3.10068000  9.81415000
   2.40294000 -4.06256000 11.39611000
   4.69776000  0.92212000 16.82493000
   6.70924000 14.09947000  9.20650000
   4.46421000  6.95037000  7.67085000
   2.12657000 12.01480000  2.19737000
   0.99467000  0.18636000 14.84737000
   3.29065000  1.72565000 11.43273000
   5.57109000 -1.99079000 11.78785000
   5.93414000 11.00938000  4.22421000
   3.64648000 12.85506000  7.31389000
   1.39339000  9.19513000  7.59514000
   0.36530000  1.10268000 11.04977000
   2.64718000 -2.01137000 12.53460000
   4.94112000  0.82869000 14.48140000
   6.48920000 12.15118000  7.89700000
   4.26396000  9.11742000  6.75261000
   1.92261000 11.89953000  4.53267000
   0.64992000  0.48410000 13.62160000
   2.94051000  0.51675000 11.78700000
   5.22751000 -1.08788000 12.66853000
   6.42911000 11.04007000  5.43487000
   4.08870000 11.79343000  6.72761000
   1.90006000 10.28818000  7.10792000
   4.46579000  2.13099000 11.71418000
   6.74471000 -1.94822000 11.29238000
   2.16756000 -0.26453000 15.06056000
   2.42815000 13.22710000  7.16692000
   0.15322000  9.11917000  7.87639000
   4.73134000 10.66528000  4.03045000
   2.12284000  8.98610000  4.59614000
 


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


 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   153349. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24087. kBytes
   fftplans  :      11690. kBytes
   grid      :      35363. kBytes
   one-center:        279. kBytes
   wavefun   :      51930. kBytes
 
     INWAV:  cpu time    5.4220: real time    5.4294
 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          749 (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    0.0045: real time    0.0054


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


    POTLOK:  cpu time    0.3896: real time    0.3911
    SETDIJ:  cpu time    0.0416: real time    0.0434
    TRIAL :  cpu time    6.2048: real time    6.2450
    CORREC:  cpu time    2.0627: real time    2.0658
    CHARGE:  cpu time    0.4016: real time    0.4019
    --------------------------------------------
      LOOP:  cpu time    9.1161: real time    9.1630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6276206E+03  (-0.1703422E-08)
 number of electron     348.9999999 magnetization      25.0000002
 augmentation part       42.0260542 magnetization      17.3706384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.57478792
  Ewald energy   TEWEN  =     41526.90625665
  -Hartree energ DENC   =    -57830.34633355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1203.33678968
  PAW double counting   =     31176.46842269   -31303.02601314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3825.71831478
  atomic energy  EATOM  =     18198.18379397
  ---------------------------------------------------
  free energy    TOTEN  =      -627.62061056 eV

  energy without entropy =     -627.62061056  energy(sigma->0) =     -627.62061056


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




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


    POTLOK:  cpu time    0.3846: real time    0.3845
    SETDIJ:  cpu time    0.0180: real time    0.0180
    TRIAL :  cpu time    6.1756: real time    6.1831
    CORREC:  cpu time    2.0605: real time    2.0611
    CHARGE:  cpu time    0.4013: real time    0.4015
    --------------------------------------------
      LOOP:  cpu time    9.0408: real time    9.0508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3670721E-08  (-0.1456140E-08)
 number of electron     348.9999999 magnetization      25.0000002
 augmentation part       42.0260544 magnetization      17.3706375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.57478792
  Ewald energy   TEWEN  =     41526.90625665
  -Hartree energ DENC   =    -57830.34563876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1203.33677193
  PAW double counting   =     31176.46813854   -31303.02569063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3825.71903018
  atomic energy  EATOM  =     18198.18379397
  ---------------------------------------------------
  free energy    TOTEN  =      -627.62061056 eV

  energy without entropy =     -627.62061056  energy(sigma->0) =     -627.62061056


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


  average scaling for gradient   1.0606


 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 -52.6276       2 -52.6217       3 -52.6210       4 -53.0721       5 -53.0453
       6 -53.1433       7 -40.5507       8 -40.5180       9 -40.5824      10 -40.5087
      11 -40.5722      12 -40.4768      13 -40.6364      14 -40.7126      15 -40.6703
      16 -40.7435      17 -40.6172      18 -40.6696      19 -40.4572      20 -40.5025
      21 -40.4770      22 -40.5852      23 -40.3965      24 -40.4666      25 -42.0598
      26 -58.7940      27 -58.8360      28 -58.8099      29 -58.8807      30 -58.7218
      31 -58.7663      32 -57.6363      33 -57.6110      34 -57.6550      35 -57.5855
      36 -57.6700      37 -57.5310      38 -57.3330      39 -57.3009      40 -57.3639
      41 -57.3098      42 -57.3910      43 -57.2649      44 -57.4078      45 -57.3770
      46 -57.4459      47 -57.4005      48 -57.4884      49 -57.3542      50 -57.3421
      51 -57.4039      52 -57.3645      53 -57.4354      54 -57.3010      55 -57.3481
      56 -57.1124      57 -57.1591      58 -57.1305      59 -57.2351      60 -57.0656
      61 -57.1159      62 -60.4504      63 -60.4371      64 -60.4570      65 -60.4503
      66 -60.4298      67 -60.4080      68 -78.9254      69 -78.9441      70 -78.9362
      71 -79.1534      72 -78.8947      73 -78.9988      74 -79.7050      75 -79.6972
      76 -79.7077      77 -79.6948      78 -79.3682      79 -79.5210      80 -79.1418
      81 -79.1549      82 -79.1471      83 -79.1128      84 -79.1367      85 -79.0506
      86 -77.5777
 
 
 
 E-fermi :  -2.4401     XC(G=0):  -3.3012     alpha+bet : -2.4640


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9844      1.00000
      2     -25.9103      1.00000
      3     -25.8689      1.00000
      4     -25.8611      1.00000
      5     -25.7892      1.00000
      6     -25.7109      1.00000
      7     -24.1296      1.00000
      8     -24.0123      1.00000
      9     -23.9724      1.00000
     10     -23.9395      1.00000
     11     -23.9216      1.00000
     12     -23.8916      1.00000
     13     -23.4805      1.00000
     14     -23.4703      1.00000
     15     -23.4629      1.00000
     16     -23.4565      1.00000
     17     -23.4557      1.00000
     18     -23.3718      1.00000
     19     -21.6076      1.00000
     20     -20.0712      1.00000
     21     -20.0044      1.00000
     22     -19.9746      1.00000
     23     -19.4560      1.00000
     24     -19.3871      1.00000
     25     -19.3552      1.00000
     26     -17.7248      1.00000
     27     -17.6443      1.00000
     28     -17.6129      1.00000
     29     -17.4522      1.00000
     30     -17.3984      1.00000
     31     -17.3650      1.00000
     32     -17.1627      1.00000
     33     -17.0942      1.00000
     34     -17.0623      1.00000
     35     -16.0413      1.00000
     36     -15.9301      1.00000
     37     -15.8972      1.00000
     38     -14.6768      1.00000
     39     -14.6499      1.00000
     40     -14.6127      1.00000
     41     -14.3121      1.00000
     42     -14.3024      1.00000
     43     -14.2554      1.00000
     44     -13.7879      1.00000
     45     -13.5976      1.00000
     46     -13.5736      1.00000
     47     -13.2794      1.00000
     48     -13.2293      1.00000
     49     -13.1973      1.00000
     50     -12.8591      1.00000
     51     -12.8313      1.00000
     52     -12.6169      1.00000
     53     -12.6119      1.00000
     54     -12.5030      1.00000
     55     -12.3686      1.00000
     56     -11.9947      1.00000
     57     -11.9330      1.00000
     58     -11.7602      1.00000
     59     -11.3588      1.00000
     60     -11.3196      1.00000
     61     -11.2749      1.00000
     62     -11.0577      1.00000
     63     -11.0488      1.00000
     64     -11.0312      1.00000
     65     -10.9497      1.00000
     66     -10.9092      1.00000
     67     -10.8758      1.00000
     68     -10.7874      1.00000
     69     -10.7409      1.00000
     70     -10.7019      1.00000
     71     -10.3621      1.00000
     72     -10.3218      1.00000
     73     -10.3096      1.00000
     74     -10.2629      1.00000
     75     -10.2278      1.00000
     76     -10.1658      1.00000
     77     -10.0873      1.00000
     78      -9.9913      1.00000
     79      -9.9770      1.00000
     80      -9.9473      1.00000
     81      -9.9037      1.00000
     82      -9.7229      1.00000
     83      -9.6469      1.00000
     84      -9.6397      1.00000
     85      -9.5534      1.00000
     86      -9.5180      1.00000
     87      -9.4857      1.00000
     88      -9.4156      1.00000
     89      -9.3819      1.00000
     90      -8.8620      1.00000
     91      -8.8232      1.00000
     92      -8.7608      1.00000
     93      -8.7597      1.00000
     94      -8.7087      1.00000
     95      -8.7002      1.00000
     96      -8.6821      1.00000
     97      -8.6503      1.00000
     98      -8.6348      1.00000
     99      -8.5917      1.00000
    100      -8.5490      1.00000
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    107      -7.8851      1.00000
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    110      -7.7609      1.00000
    111      -7.7321      1.00000
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    125      -7.0382      1.00000
    126      -6.9215      1.00000
    127      -6.8964      1.00000
    128      -6.8666      1.00000
    129      -6.8377      1.00000
    130      -6.7447      1.00000
    131      -6.6710      1.00000
    132      -6.6491      1.00000
    133      -6.6010      1.00000
    134      -6.5469      1.00000
    135      -6.4386      1.00000
    136      -6.4105      1.00000
    137      -6.4032      1.00000
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    140      -6.1132      1.00000
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    149      -5.5714      1.00000
    150      -5.5150      1.00000
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    152      -5.4342      1.00000
    153      -5.4072      1.00000
    154      -5.3560      1.00000
    155      -5.3178      1.00000
    156      -5.2983      1.00000
    157      -5.2850      1.00000
    158      -5.1402      1.00000
    159      -5.0604      1.00000
    160      -5.0086      1.00000
    161      -4.9993      1.00000
    162      -4.9228      1.00000
    163      -4.9025      1.00000
    164      -4.8920      1.00000
    165      -4.8375      1.00000
    166      -4.8119      1.00000
    167      -4.7375      1.00000
    168      -4.6794      1.00000
    169      -4.6647      1.00000
    170      -4.6158      1.00000
    171      -4.5058      1.00000
    172      -4.4965      1.00000
    173      -4.4872      1.00000
    174      -4.3427      1.00000
    175      -4.3273      1.00000
    176      -4.2385      1.00000
    177      -4.1759      1.00000
    178      -4.0576      1.00000
    179      -3.7683      1.00000
    180      -3.7120      1.00000
    181      -3.6428      1.00000
    182      -3.5800      1.00000
    183      -3.4278      1.00000
    184      -3.2694      1.00000
    185      -3.2207      1.00000
    186      -3.1630      1.00000
    187      -3.0104      1.00000
    188      -0.8633      0.00000
    189      -0.8331      0.00000
    190      -0.8127      0.00000
    191      -0.7640      0.00000
    192      -0.7275      0.00000
    193      -0.6945      0.00000
    194      -0.0732      0.00000
    195      -0.0037      0.00000
    196       0.0359      0.00000
    197       0.7370      0.00000
    198       0.7694      0.00000
    199       0.8227      0.00000
    200       0.8440      0.00000
    201       0.8757      0.00000
    202       1.2633      0.00000
    203       1.3102      0.00000
    204       1.3682      0.00000
    205       1.3975      0.00000
    206       1.4714      0.00000
    207       1.5292      0.00000
    208       1.5394      0.00000
    209       1.6444      0.00000
    210       1.7966      0.00000
    211       1.8624      0.00000
    212       2.2031      0.00000
    213       2.2217      0.00000
    214       2.2388      0.00000
    215       2.2656      0.00000
    216       2.2954      0.00000
    217       2.3065      0.00000
    218       2.3673      0.00000
    219       2.5946      0.00000
    220       2.6270      0.00000
    221       2.6738      0.00000
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    223       2.7632      0.00000
    224       2.8580      0.00000
    225       2.9926      0.00000
    226       3.0064      0.00000
    227       3.1577      0.00000
    228       3.2241      0.00000
    229       3.2634      0.00000
    230       3.3057      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9656      1.00000
      2     -25.8892      1.00000
      3     -25.8846      1.00000
      4     -25.8592      1.00000
      5     -25.8013      1.00000
      6     -25.7148      1.00000
      7     -24.1440      1.00000
      8     -24.0243      1.00000
      9     -23.9912      1.00000
     10     -23.9741      1.00000
     11     -23.9120      1.00000
     12     -23.9070      1.00000
     13     -23.4718      1.00000
     14     -23.4623      1.00000
     15     -23.4503      1.00000
     16     -23.4400      1.00000
     17     -23.4384      1.00000
     18     -23.3605      1.00000
     19     -21.6075      1.00000
     20     -20.0651      1.00000
     21     -19.9986      1.00000
     22     -19.9688      1.00000
     23     -19.4537      1.00000
     24     -19.3863      1.00000
     25     -19.3550      1.00000
     26     -17.7096      1.00000
     27     -17.6416      1.00000
     28     -17.6101      1.00000
     29     -17.4689      1.00000
     30     -17.4159      1.00000
     31     -17.3822      1.00000
     32     -17.1638      1.00000
     33     -17.0961      1.00000
     34     -17.0637      1.00000
     35     -16.0361      1.00000
     36     -15.9429      1.00000
     37     -15.9042      1.00000
     38     -14.6902      1.00000
     39     -14.6645      1.00000
     40     -14.6257      1.00000
     41     -14.2907      1.00000
     42     -14.2805      1.00000
     43     -14.2296      1.00000
     44     -13.7553      1.00000
     45     -13.6144      1.00000
     46     -13.5291      1.00000
     47     -13.2872      1.00000
     48     -13.2338      1.00000
     49     -13.2114      1.00000
     50     -12.8956      1.00000
     51     -12.7547      1.00000
     52     -12.6850      1.00000
     53     -12.6568      1.00000
     54     -12.5326      1.00000
     55     -12.3783      1.00000
     56     -11.9565      1.00000
     57     -11.8718      1.00000
     58     -11.7166      1.00000
     59     -11.3577      1.00000
     60     -11.3070      1.00000
     61     -11.2772      1.00000
     62     -11.1030      1.00000
     63     -11.0384      1.00000
     64     -11.0125      1.00000
     65     -10.9866      1.00000
     66     -10.9524      1.00000
     67     -10.9018      1.00000
     68     -10.7478      1.00000
     69     -10.6917      1.00000
     70     -10.6033      1.00000
     71     -10.4397      1.00000
     72     -10.3808      1.00000
     73     -10.3109      1.00000
     74     -10.2106      1.00000
     75     -10.1891      1.00000
     76     -10.1082      1.00000
     77     -10.0690      1.00000
     78      -9.9860      1.00000
     79      -9.9091      1.00000
     80      -9.8749      1.00000
     81      -9.7947      1.00000
     82      -9.6930      1.00000
     83      -9.6709      1.00000
     84      -9.6226      1.00000
     85      -9.5534      1.00000
     86      -9.4899      1.00000
     87      -9.4578      1.00000
     88      -9.4026      1.00000
     89      -9.3654      1.00000
     90      -8.9871      1.00000
     91      -8.9420      1.00000
     92      -8.9221      1.00000
     93      -8.8820      1.00000
     94      -8.8639      1.00000
     95      -8.8253      1.00000
     96      -8.8099      1.00000
     97      -8.7421      1.00000
     98      -8.6422      1.00000
     99      -8.5998      1.00000
    100      -8.5390      1.00000
    101      -8.5236      1.00000
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    105      -8.0212      1.00000
    106      -7.9583      1.00000
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    169      -4.6422      1.00000
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    175      -4.3050      1.00000
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    177      -4.1727      1.00000
    178      -4.0855      1.00000
    179      -3.7959      1.00000
    180      -3.7198      1.00000
    181      -3.6479      1.00000
    182      -3.6080      1.00000
    183      -3.4964      1.00000
    184      -3.3189      1.00000
    185      -3.2400      1.00000
    186      -3.1708      1.00000
    187      -3.0143      1.00000
    188      -0.8868      0.00000
    189      -0.8569      0.00000
    190      -0.8323      0.00000
    191      -0.7431      0.00000
    192      -0.7044      0.00000
    193      -0.6739      0.00000
    194      -0.0451      0.00000
    195       0.0293      0.00000
    196       0.0716      0.00000
    197       0.8344      0.00000
    198       0.8919      0.00000
    199       0.8998      0.00000
    200       0.9371      0.00000
    201       1.0053      0.00000
    202       1.3330      0.00000
    203       1.4656      0.00000
    204       1.4881      0.00000
    205       1.4894      0.00000
    206       1.5145      0.00000
    207       1.6086      0.00000
    208       1.6743      0.00000
    209       1.7385      0.00000
    210       1.8347      0.00000
    211       1.9766      0.00000
    212       2.1108      0.00000
    213       2.1608      0.00000
    214       2.2131      0.00000
    215       2.2412      0.00000
    216       2.3612      0.00000
    217       2.4370      0.00000
    218       2.4811      0.00000
    219       2.5176      0.00000
    220       2.5924      0.00000
    221       2.6592      0.00000
    222       2.6685      0.00000
    223       2.7755      0.00000
    224       2.8381      0.00000
    225       2.9399      0.00000
    226       2.9808      0.00000
    227       3.1144      0.00000
    228       3.1424      0.00000
    229       3.2160      0.00000
    230       3.2580      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.9268      1.00000
      2     -25.9186      1.00000
      3     -25.8588      1.00000
      4     -25.8483      1.00000
      5     -25.8336      1.00000
      6     -25.7182      1.00000
      7     -24.1577      1.00000
      8     -24.0361      1.00000
      9     -24.0103      1.00000
     10     -23.9950      1.00000
     11     -23.9212      1.00000
     12     -23.9137      1.00000
     13     -23.4631      1.00000
     14     -23.4519      1.00000
     15     -23.4441      1.00000
     16     -23.4267      1.00000
     17     -23.4190      1.00000
     18     -23.3480      1.00000
     19     -21.6075      1.00000
     20     -20.0590      1.00000
     21     -19.9926      1.00000
     22     -19.9630      1.00000
     23     -19.4516      1.00000
     24     -19.3854      1.00000
     25     -19.3549      1.00000
     26     -17.6933      1.00000
     27     -17.6392      1.00000
     28     -17.6081      1.00000
     29     -17.4850      1.00000
     30     -17.4330      1.00000
     31     -17.3989      1.00000
     32     -17.1652      1.00000
     33     -17.0987      1.00000
     34     -17.0658      1.00000
     35     -16.0267      1.00000
     36     -15.9590      1.00000
     37     -15.9111      1.00000
     38     -14.7013      1.00000
     39     -14.6774      1.00000
     40     -14.6347      1.00000
     41     -14.2723      1.00000
     42     -14.2588      1.00000
     43     -14.2087      1.00000
     44     -13.7093      1.00000
     45     -13.6407      1.00000
     46     -13.4953      1.00000
     47     -13.2967      1.00000
     48     -13.2417      1.00000
     49     -13.2309      1.00000
     50     -12.8266      1.00000
     51     -12.8093      1.00000
     52     -12.7242      1.00000
     53     -12.6516      1.00000
     54     -12.6230      1.00000
     55     -12.3609      1.00000
     56     -11.9083      1.00000
     57     -11.7671      1.00000
     58     -11.7330      1.00000
     59     -11.3481      1.00000
     60     -11.2988      1.00000
     61     -11.2400      1.00000
     62     -11.1133      1.00000
     63     -11.0518      1.00000
     64     -11.0359      1.00000
     65     -11.0112      1.00000
     66     -10.9540      1.00000
     67     -10.8786      1.00000
     68     -10.7025      1.00000
     69     -10.6676      1.00000
     70     -10.5628      1.00000
     71     -10.4855      1.00000
     72     -10.4656      1.00000
     73     -10.3590      1.00000
     74     -10.1176      1.00000
     75     -10.0904      1.00000
     76     -10.0645      1.00000
     77     -10.0377      1.00000
     78      -9.9625      1.00000
     79      -9.8372      1.00000
     80      -9.8020      1.00000
     81      -9.7449      1.00000
     82      -9.6974      1.00000
     83      -9.6484      1.00000
     84      -9.6239      1.00000
     85      -9.6106      1.00000
     86      -9.4802      1.00000
     87      -9.4205      1.00000
     88      -9.3946      1.00000
     89      -9.3397      1.00000
     90      -9.1402      1.00000
     91      -9.0928      1.00000
     92      -9.0654      1.00000
     93      -9.0436      1.00000
     94      -9.0214      1.00000
     95      -8.9510      1.00000
     96      -8.8525      1.00000
     97      -8.7499      1.00000
     98      -8.6496      1.00000
     99      -8.5724      1.00000
    100      -8.5454      1.00000
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    102      -8.4067      1.00000
    103      -8.3455      1.00000
    104      -8.2417      1.00000
    105      -8.0389      1.00000
    106      -7.9998      1.00000
    107      -7.9402      1.00000
    108      -7.9197      1.00000
    109      -7.7820      1.00000
    110      -7.7552      1.00000
    111      -7.6430      1.00000
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    117      -7.4012      1.00000
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    119      -7.2288      1.00000
    120      -7.1567      1.00000
    121      -7.0658      1.00000
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    123      -6.9975      1.00000
    124      -6.9245      1.00000
    125      -6.8630      1.00000
    126      -6.8407      1.00000
    127      -6.8333      1.00000
    128      -6.7280      1.00000
    129      -6.7174      1.00000
    130      -6.6956      1.00000
    131      -6.6841      1.00000
    132      -6.6568      1.00000
    133      -6.6442      1.00000
    134      -6.5605      1.00000
    135      -6.4717      1.00000
    136      -6.3737      1.00000
    137      -6.2574      1.00000
    138      -6.2436      1.00000
    139      -6.2046      1.00000
    140      -6.0909      1.00000
    141      -6.0593      1.00000
    142      -6.0122      1.00000
    143      -5.9754      1.00000
    144      -5.9568      1.00000
    145      -5.8581      1.00000
    146      -5.7802      1.00000
    147      -5.7231      1.00000
    148      -5.6784      1.00000
    149      -5.6252      1.00000
    150      -5.5818      1.00000
    151      -5.5363      1.00000
    152      -5.4964      1.00000
    153      -5.4310      1.00000
    154      -5.3862      1.00000
    155      -5.2884      1.00000
    156      -5.2586      1.00000
    157      -5.2509      1.00000
    158      -5.1410      1.00000
    159      -5.0651      1.00000
    160      -5.0338      1.00000
    161      -5.0121      1.00000
    162      -5.0044      1.00000
    163      -4.9745      1.00000
    164      -4.9050      1.00000
    165      -4.8613      1.00000
    166      -4.7449      1.00000
    167      -4.7192      1.00000
    168      -4.7066      1.00000
    169      -4.6542      1.00000
    170      -4.5883      1.00000
    171      -4.4971      1.00000
    172      -4.4908      1.00000
    173      -4.4347      1.00000
    174      -4.3438      1.00000
    175      -4.3060      1.00000
    176      -4.2279      1.00000
    177      -4.1712      1.00000
    178      -4.1095      1.00000
    179      -3.8312      1.00000
    180      -3.7309      1.00000
    181      -3.6664      1.00000
    182      -3.6461      1.00000
    183      -3.5444      1.00000
    184      -3.3415      1.00000
    185      -3.2726      1.00000
    186      -3.1699      1.00000
    187      -3.0152      1.00000
    188      -0.9108      0.00000
    189      -0.8792      0.00000
    190      -0.8491      0.00000
    191      -0.7284      0.00000
    192      -0.6840      0.00000
    193      -0.6608      0.00000
    194      -0.0032      0.00000
    195       0.0753      0.00000
    196       0.1184      0.00000
    197       0.9165      0.00000
    198       0.9856      0.00000
    199       0.9934      0.00000
    200       1.1754      0.00000
    201       1.3354      0.00000
    202       1.3549      0.00000
    203       1.4616      0.00000
    204       1.5242      0.00000
    205       1.5520      0.00000
    206       1.6111      0.00000
    207       1.8250      0.00000
    208       1.8998      0.00000
    209       1.9474      0.00000
    210       1.9942      0.00000
    211       2.0154      0.00000
    212       2.0276      0.00000
    213       2.0637      0.00000
    214       2.1019      0.00000
    215       2.1351      0.00000
    216       2.2093      0.00000
    217       2.2971      0.00000
    218       2.4498      0.00000
    219       2.5043      0.00000
    220       2.6046      0.00000
    221       2.7081      0.00000
    222       2.7358      0.00000
    223       2.7752      0.00000
    224       2.8573      0.00000
    225       2.9492      0.00000
    226       2.9611      0.00000
    227       3.0070      0.00000
    228       3.0289      0.00000
    229       3.0718      0.00000
    230       3.1315      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8679      1.00000
      2     -25.7717      1.00000
      3     -25.7581      1.00000
      4     -25.7495      1.00000
      5     -25.6473      1.00000
      6     -25.5940      1.00000
      7     -23.9427      1.00000
      8     -23.8014      1.00000
      9     -23.7990      1.00000
     10     -23.7655      1.00000
     11     -23.7459      1.00000
     12     -23.7067      1.00000
     13     -23.3308      1.00000
     14     -23.3220      1.00000
     15     -23.3162      1.00000
     16     -23.3091      1.00000
     17     -23.2794      1.00000
     18     -23.2362      1.00000
     19     -21.1882      1.00000
     20     -20.0516      1.00000
     21     -19.9838      1.00000
     22     -19.9543      1.00000
     23     -19.4284      1.00000
     24     -19.3575      1.00000
     25     -19.3266      1.00000
     26     -17.6872      1.00000
     27     -17.6072      1.00000
     28     -17.5760      1.00000
     29     -17.4328      1.00000
     30     -17.3756      1.00000
     31     -17.3418      1.00000
     32     -17.1384      1.00000
     33     -17.0676      1.00000
     34     -17.0358      1.00000
     35     -15.9981      1.00000
     36     -15.8919      1.00000
     37     -15.8585      1.00000
     38     -14.6369      1.00000
     39     -14.5997      1.00000
     40     -14.5637      1.00000
     41     -14.2504      1.00000
     42     -14.2368      1.00000
     43     -14.1907      1.00000
     44     -13.7138      1.00000
     45     -13.5507      1.00000
     46     -13.5224      1.00000
     47     -13.2379      1.00000
     48     -13.1803      1.00000
     49     -13.1529      1.00000
     50     -12.7741      1.00000
     51     -12.6802      1.00000
     52     -12.5142      1.00000
     53     -12.4971      1.00000
     54     -12.3078      1.00000
     55     -12.1971      1.00000
     56     -11.8314      1.00000
     57     -11.7615      1.00000
     58     -11.6114      1.00000
     59     -11.1992      1.00000
     60     -11.1676      1.00000
     61     -10.9939      1.00000
     62     -10.8906      1.00000
     63     -10.8668      1.00000
     64     -10.8576      1.00000
     65     -10.7950      1.00000
     66     -10.7332      1.00000
     67     -10.7200      1.00000
     68     -10.6069      1.00000
     69     -10.6025      1.00000
     70     -10.5455      1.00000
     71     -10.2264      1.00000
     72     -10.2232      1.00000
     73     -10.1892      1.00000
     74     -10.1644      1.00000
     75     -10.1212      1.00000
     76     -10.0695      1.00000
     77      -9.8872      1.00000
     78      -9.8552      1.00000
     79      -9.8421      1.00000
     80      -9.8018      1.00000
     81      -9.7683      1.00000
     82      -9.5780      1.00000
     83      -9.5534      1.00000
     84      -9.5079      1.00000
     85      -9.4163      1.00000
     86      -9.4109      1.00000
     87      -9.3698      1.00000
     88      -9.3273      1.00000
     89      -8.9427      1.00000
     90      -8.7636      1.00000
     91      -8.6941      1.00000
     92      -8.6815      1.00000
     93      -8.6553      1.00000
     94      -8.6450      1.00000
     95      -8.5978      1.00000
     96      -8.5555      1.00000
     97      -8.4546      1.00000
     98      -8.4472      1.00000
     99      -8.4268      1.00000
    100      -8.3563      1.00000
    101      -8.3495      1.00000
    102      -8.2414      1.00000
    103      -8.1771      1.00000
    104      -8.1534      1.00000
    105      -7.6924      1.00000
    106      -7.6773      1.00000
    107      -7.6076      1.00000
    108      -7.5610      1.00000
    109      -7.5269      1.00000
    110      -7.4750      1.00000
    111      -7.3882      1.00000
    112      -7.3342      1.00000
    113      -7.3029      1.00000
    114      -7.1679      1.00000
    115      -7.1566      1.00000
    116      -7.1385      1.00000
    117      -7.0172      1.00000
    118      -6.9999      1.00000
    119      -6.9435      1.00000
    120      -6.8242      1.00000
    121      -6.7829      1.00000
    122      -6.7418      1.00000
    123      -6.6957      1.00000
    124      -6.6654      1.00000
    125      -6.4722      1.00000
    126      -6.4405      1.00000
    127      -6.3686      1.00000
    128      -6.2720      1.00000
    129      -6.2451      1.00000
    130      -6.2210      1.00000
    131      -6.1784      1.00000
    132      -6.0639      1.00000
    133      -5.9564      1.00000
    134      -5.8698      1.00000
    135      -5.8621      1.00000
    136      -5.7380      1.00000
    137      -5.6841      1.00000
    138      -5.5887      1.00000
    139      -5.4638      1.00000
    140      -5.4573      1.00000
    141      -5.3996      1.00000
    142      -5.2374      1.00000
    143      -5.1869      1.00000
    144      -5.0073      1.00000
    145      -4.9845      1.00000
    146      -4.9600      1.00000
    147      -4.9456      1.00000
    148      -4.9164      1.00000
    149      -4.8820      1.00000
    150      -4.8621      1.00000
    151      -4.6959      1.00000
    152      -4.6289      1.00000
    153      -4.6178      1.00000
    154      -4.5144      1.00000
    155      -3.6941      1.00000
    156      -3.6839      1.00000
    157      -3.5485      1.00000
    158      -2.9264      1.00000
    159      -2.8585      1.00000
    160      -2.8515      1.00000
    161      -2.7858      1.00000
    162      -2.5236      1.00000
    163      -2.3814      0.00000
    164      -2.1938      0.00000
    165      -2.1615      0.00000
    166      -2.0038      0.00000
    167      -1.9512      0.00000
    168      -1.9117      0.00000
    169      -1.8966      0.00000
    170      -1.8945      0.00000
    171      -1.7719      0.00000
    172      -1.7439      0.00000
    173      -1.6978      0.00000
    174      -1.6943      0.00000
    175      -1.6712      0.00000
    176      -1.4391      0.00000
    177      -1.3375      0.00000
    178      -1.3342      0.00000
    179      -1.2502      0.00000
    180      -1.2451      0.00000
    181      -1.0796      0.00000
    182      -0.8421      0.00000
    183      -0.7532      0.00000
    184      -0.6969      0.00000
    185      -0.6912      0.00000
    186      -0.6594      0.00000
    187      -0.6324      0.00000
    188      -0.5160      0.00000
    189      -0.4818      0.00000
    190      -0.3830      0.00000
    191      -0.3201      0.00000
    192      -0.3018      0.00000
    193      -0.2738      0.00000
    194       0.0706      0.00000
    195       0.1258      0.00000
    196       0.1879      0.00000
    197       0.8480      0.00000
    198       0.9149      0.00000
    199       0.9471      0.00000
    200       0.9644      0.00000
    201       1.1695      0.00000
    202       1.3205      0.00000
    203       1.3948      0.00000
    204       1.4831      0.00000
    205       1.5078      0.00000
    206       1.5654      0.00000
    207       1.6021      0.00000
    208       1.6220      0.00000
    209       1.8448      0.00000
    210       2.0056      0.00000
    211       2.0069      0.00000
    212       2.2349      0.00000
    213       2.2769      0.00000
    214       2.3283      0.00000
    215       2.3424      0.00000
    216       2.3641      0.00000
    217       2.3654      0.00000
    218       2.4294      0.00000
    219       2.6858      0.00000
    220       2.7134      0.00000
    221       2.8080      0.00000
    222       2.9060      0.00000
    223       2.9266      0.00000
    224       3.0067      0.00000
    225       3.1650      0.00000
    226       3.2049      0.00000
    227       3.3008      0.00000
    228       3.3199      0.00000
    229       3.3548      0.00000
    230       3.5737      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8500      1.00000
      2     -25.7730      1.00000
      3     -25.7509      1.00000
      4     -25.7472      1.00000
      5     -25.6616      1.00000
      6     -25.5953      1.00000
      7     -23.9571      1.00000
      8     -23.8195      1.00000
      9     -23.8151      1.00000
     10     -23.8007      1.00000
     11     -23.7372      1.00000
     12     -23.7222      1.00000
     13     -23.3198      1.00000
     14     -23.3086      1.00000
     15     -23.2996      1.00000
     16     -23.2994      1.00000
     17     -23.2639      1.00000
     18     -23.2229      1.00000
     19     -21.1882      1.00000
     20     -20.0456      1.00000
     21     -19.9778      1.00000
     22     -19.9485      1.00000
     23     -19.4264      1.00000
     24     -19.3566      1.00000
     25     -19.3263      1.00000
     26     -17.6727      1.00000
     27     -17.6038      1.00000
     28     -17.5731      1.00000
     29     -17.4500      1.00000
     30     -17.3936      1.00000
     31     -17.3593      1.00000
     32     -17.1396      1.00000
     33     -17.0696      1.00000
     34     -17.0373      1.00000
     35     -15.9937      1.00000
     36     -15.9030      1.00000
     37     -15.8662      1.00000
     38     -14.6486      1.00000
     39     -14.6129      1.00000
     40     -14.5761      1.00000
     41     -14.2285      1.00000
     42     -14.2142      1.00000
     43     -14.1601      1.00000
     44     -13.6823      1.00000
     45     -13.5552      1.00000
     46     -13.4862      1.00000
     47     -13.2455      1.00000
     48     -13.1846      1.00000
     49     -13.1619      1.00000
     50     -12.7907      1.00000
     51     -12.6276      1.00000
     52     -12.5874      1.00000
     53     -12.5410      1.00000
     54     -12.3564      1.00000
     55     -12.1971      1.00000
     56     -11.7933      1.00000
     57     -11.7008      1.00000
     58     -11.5663      1.00000
     59     -11.1851      1.00000
     60     -11.1456      1.00000
     61     -11.0291      1.00000
     62     -10.9102      1.00000
     63     -10.8820      1.00000
     64     -10.8598      1.00000
     65     -10.8310      1.00000
     66     -10.7622      1.00000
     67     -10.7370      1.00000
     68     -10.5553      1.00000
     69     -10.5214      1.00000
     70     -10.4607      1.00000
     71     -10.2878      1.00000
     72     -10.2780      1.00000
     73     -10.1969      1.00000
     74     -10.0980      1.00000
     75     -10.0712      1.00000
     76     -10.0021      1.00000
     77      -9.8934      1.00000
     78      -9.8484      1.00000
     79      -9.7810      1.00000
     80      -9.7512      1.00000
     81      -9.6678      1.00000
     82      -9.5733      1.00000
     83      -9.5565      1.00000
     84      -9.4925      1.00000
     85      -9.4362      1.00000
     86      -9.3862      1.00000
     87      -9.3396      1.00000
     88      -9.3077      1.00000
     89      -8.9533      1.00000
     90      -8.9169      1.00000
     91      -8.8925      1.00000
     92      -8.8515      1.00000
     93      -8.8336      1.00000
     94      -8.8162      1.00000
     95      -8.7689      1.00000
     96      -8.5489      1.00000
     97      -8.4679      1.00000
     98      -8.4401      1.00000
     99      -8.4036      1.00000
    100      -8.3584      1.00000
    101      -8.3371      1.00000
    102      -8.2680      1.00000
    103      -8.2022      1.00000
    104      -8.1572      1.00000
    105      -7.6617      1.00000
    106      -7.6271      1.00000
    107      -7.5890      1.00000
    108      -7.5412      1.00000
    109      -7.4974      1.00000
    110      -7.4479      1.00000
    111      -7.3759      1.00000
    112      -7.2885      1.00000
    113      -7.2606      1.00000
    114      -7.1947      1.00000
    115      -7.1711      1.00000
    116      -7.1176      1.00000
    117      -7.0239      1.00000
    118      -6.9191      1.00000
    119      -6.8644      1.00000
    120      -6.7957      1.00000
    121      -6.7745      1.00000
    122      -6.7293      1.00000
    123      -6.6821      1.00000
    124      -6.5096      1.00000
    125      -6.4929      1.00000
    126      -6.3775      1.00000
    127      -6.3126      1.00000
    128      -6.2989      1.00000
    129      -6.2365      1.00000
    130      -6.2153      1.00000
    131      -6.1935      1.00000
    132      -6.0579      1.00000
    133      -5.9877      1.00000
    134      -5.9312      1.00000
    135      -5.8088      1.00000
    136      -5.7464      1.00000
    137      -5.7185      1.00000
    138      -5.5183      1.00000
    139      -5.4831      1.00000
    140      -5.4504      1.00000
    141      -5.3856      1.00000
    142      -5.2229      1.00000
    143      -5.1908      1.00000
    144      -5.0420      1.00000
    145      -5.0094      1.00000
    146      -4.9737      1.00000
    147      -4.9617      1.00000
    148      -4.9409      1.00000
    149      -4.8936      1.00000
    150      -4.8829      1.00000
    151      -4.6983      1.00000
    152      -4.6374      1.00000
    153      -4.5749      1.00000
    154      -4.5044      1.00000
    155      -3.7054      1.00000
    156      -3.6225      1.00000
    157      -3.5461      1.00000
    158      -3.0702      1.00000
    159      -3.0168      1.00000
    160      -2.7676      1.00000
    161      -2.6693      1.00000
    162      -2.6470      1.00000
    163      -2.3238      0.00000
    164      -2.2533      0.00000
    165      -2.1731      0.00000
    166      -2.0190      0.00000
    167      -1.9931      0.00000
    168      -1.9126      0.00000
    169      -1.8881      0.00000
    170      -1.8683      0.00000
    171      -1.7759      0.00000
    172      -1.6921      0.00000
    173      -1.6854      0.00000
    174      -1.6681      0.00000
    175      -1.6308      0.00000
    176      -1.4130      0.00000
    177      -1.3514      0.00000
    178      -1.3364      0.00000
    179      -1.2830      0.00000
    180      -1.2644      0.00000
    181      -1.0962      0.00000
    182      -0.9018      0.00000
    183      -0.8411      0.00000
    184      -0.7316      0.00000
    185      -0.7061      0.00000
    186      -0.6636      0.00000
    187      -0.5622      0.00000
    188      -0.4992      0.00000
    189      -0.4417      0.00000
    190      -0.3377      0.00000
    191      -0.3230      0.00000
    192      -0.3071      0.00000
    193      -0.2883      0.00000
    194       0.0999      0.00000
    195       0.1561      0.00000
    196       0.2248      0.00000
    197       0.9219      0.00000
    198       0.9904      0.00000
    199       1.0141      0.00000
    200       1.1422      0.00000
    201       1.3455      0.00000
    202       1.4474      0.00000
    203       1.5332      0.00000
    204       1.5580      0.00000
    205       1.5868      0.00000
    206       1.6213      0.00000
    207       1.6878      0.00000
    208       1.7933      0.00000
    209       1.9411      0.00000
    210       2.0240      0.00000
    211       2.1314      0.00000
    212       2.1958      0.00000
    213       2.2739      0.00000
    214       2.3397      0.00000
    215       2.4045      0.00000
    216       2.4636      0.00000
    217       2.4984      0.00000
    218       2.5302      0.00000
    219       2.6097      0.00000
    220       2.6867      0.00000
    221       2.7318      0.00000
    222       2.7803      0.00000
    223       2.9765      0.00000
    224       2.9927      0.00000
    225       3.0507      0.00000
    226       3.1062      0.00000
    227       3.1850      0.00000
    228       3.2137      0.00000
    229       3.3183      0.00000
    230       3.3768      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.8138      1.00000
      2     -25.8048      1.00000
      3     -25.7465      1.00000
      4     -25.7043      1.00000
      5     -25.7023      1.00000
      6     -25.5961      1.00000
      7     -23.9709      1.00000
      8     -23.8398      1.00000
      9     -23.8285      1.00000
     10     -23.8225      1.00000
     11     -23.7397      1.00000
     12     -23.7365      1.00000
     13     -23.3089      1.00000
     14     -23.2995      1.00000
     15     -23.2901      1.00000
     16     -23.2808      1.00000
     17     -23.2525      1.00000
     18     -23.2074      1.00000
     19     -21.1881      1.00000
     20     -20.0394      1.00000
     21     -19.9718      1.00000
     22     -19.9425      1.00000
     23     -19.4244      1.00000
     24     -19.3557      1.00000
     25     -19.3262      1.00000
     26     -17.6574      1.00000
     27     -17.6002      1.00000
     28     -17.5709      1.00000
     29     -17.4664      1.00000
     30     -17.4111      1.00000
     31     -17.3763      1.00000
     32     -17.1411      1.00000
     33     -17.0723      1.00000
     34     -17.0396      1.00000
     35     -15.9860      1.00000
     36     -15.9165      1.00000
     37     -15.8738      1.00000
     38     -14.6576      1.00000
     39     -14.6258      1.00000
     40     -14.5840      1.00000
     41     -14.2086      1.00000
     42     -14.1932      1.00000
     43     -14.1345      1.00000
     44     -13.6388      1.00000
     45     -13.5706      1.00000
     46     -13.4552      1.00000
     47     -13.2516      1.00000
     48     -13.1918      1.00000
     49     -13.1793      1.00000
     50     -12.7383      1.00000
     51     -12.7106      1.00000
     52     -12.6035      1.00000
     53     -12.5131      1.00000
     54     -12.4668      1.00000
     55     -12.1828      1.00000
     56     -11.7482      1.00000
     57     -11.6031      1.00000
     58     -11.5633      1.00000
     59     -11.1815      1.00000
     60     -11.0713      1.00000
     61     -11.0264      1.00000
     62     -10.9450      1.00000
     63     -10.9162      1.00000
     64     -10.8563      1.00000
     65     -10.8500      1.00000
     66     -10.7728      1.00000
     67     -10.7083      1.00000
     68     -10.5001      1.00000
     69     -10.4689      1.00000
     70     -10.4337      1.00000
     71     -10.3554      1.00000
     72     -10.3442      1.00000
     73     -10.2409      1.00000
     74      -9.9819      1.00000
     75      -9.9665      1.00000
     76      -9.9524      1.00000
     77      -9.9094      1.00000
     78      -9.8180      1.00000
     79      -9.7265      1.00000
     80      -9.6994      1.00000
     81      -9.5983      1.00000
     82      -9.5868      1.00000
     83      -9.5331      1.00000
     84      -9.5204      1.00000
     85      -9.5048      1.00000
     86      -9.3603      1.00000
     87      -9.3138      1.00000
     88      -9.2698      1.00000
     89      -9.1137      1.00000
     90      -9.0561      1.00000
     91      -9.0387      1.00000
     92      -9.0072      1.00000
     93      -8.9698      1.00000
     94      -8.8955      1.00000
     95      -8.8887      1.00000
     96      -8.5456      1.00000
     97      -8.5020      1.00000
     98      -8.4572      1.00000
     99      -8.3767      1.00000
    100      -8.3541      1.00000
    101      -8.3168      1.00000
    102      -8.2661      1.00000
    103      -8.2092      1.00000
    104      -8.1676      1.00000
    105      -7.6152      1.00000
    106      -7.6104      1.00000
    107      -7.5453      1.00000
    108      -7.5138      1.00000
    109      -7.4894      1.00000
    110      -7.4382      1.00000
    111      -7.3434      1.00000
    112      -7.2845      1.00000
    113      -7.2724      1.00000
    114      -7.2253      1.00000
    115      -7.1627      1.00000
    116      -7.1075      1.00000
    117      -7.0386      1.00000
    118      -6.8557      1.00000
    119      -6.7879      1.00000
    120      -6.7578      1.00000
    121      -6.7248      1.00000
    122      -6.6640      1.00000
    123      -6.6339      1.00000
    124      -6.4951      1.00000
    125      -6.4490      1.00000
    126      -6.4140      1.00000
    127      -6.3585      1.00000
    128      -6.2561      1.00000
    129      -6.2491      1.00000
    130      -6.2348      1.00000
    131      -6.1657      1.00000
    132      -6.1360      1.00000
    133      -5.9851      1.00000
    134      -5.8108      1.00000
    135      -5.8036      1.00000
    136      -5.7634      1.00000
    137      -5.6909      1.00000
    138      -5.5371      1.00000
    139      -5.4728      1.00000
    140      -5.3855      1.00000
    141      -5.3133      1.00000
    142      -5.3022      1.00000
    143      -5.1949      1.00000
    144      -5.1273      1.00000
    145      -5.0437      1.00000
    146      -4.9983      1.00000
    147      -4.9712      1.00000
    148      -4.9607      1.00000
    149      -4.8976      1.00000
    150      -4.8796      1.00000
    151      -4.6991      1.00000
    152      -4.6386      1.00000
    153      -4.5508      1.00000
    154      -4.4890      1.00000
    155      -3.6898      1.00000
    156      -3.5955      1.00000
    157      -3.5378      1.00000
    158      -3.1381      1.00000
    159      -3.0809      1.00000
    160      -2.7717      1.00000
    161      -2.7089      1.00000
    162      -2.6939      1.00000
    163      -2.3176      0.00000
    164      -2.2829      0.00000
    165      -2.1663      0.00000
    166      -2.0051      0.00000
    167      -1.9371      0.00000
    168      -1.9329      0.00000
    169      -1.9272      0.00000
    170      -1.8312      0.00000
    171      -1.8215      0.00000
    172      -1.6686      0.00000
    173      -1.6595      0.00000
    174      -1.6538      0.00000
    175      -1.6012      0.00000
    176      -1.3835      0.00000
    177      -1.3397      0.00000
    178      -1.3209      0.00000
    179      -1.3145      0.00000
    180      -1.3009      0.00000
    181      -1.1082      0.00000
    182      -0.9580      0.00000
    183      -0.9065      0.00000
    184      -0.7509      0.00000
    185      -0.7225      0.00000
    186      -0.6670      0.00000
    187      -0.5192      0.00000
    188      -0.4833      0.00000
    189      -0.4202      0.00000
    190      -0.3558      0.00000
    191      -0.3511      0.00000
    192      -0.3148      0.00000
    193      -0.2620      0.00000
    194       0.1526      0.00000
    195       0.2025      0.00000
    196       0.2871      0.00000
    197       1.0114      0.00000
    198       1.0797      0.00000
    199       1.0965      0.00000
    200       1.4575      0.00000
    201       1.5187      0.00000
    202       1.6058      0.00000
    203       1.6608      0.00000
    204       1.7027      0.00000
    205       1.7256      0.00000
    206       1.7964      0.00000
    207       1.9234      0.00000
    208       1.9895      0.00000
    209       2.0247      0.00000
    210       2.0375      0.00000
    211       2.1164      0.00000
    212       2.1438      0.00000
    213       2.1699      0.00000
    214       2.1919      0.00000
    215       2.2559      0.00000
    216       2.2979      0.00000
    217       2.3908      0.00000
    218       2.5940      0.00000
    219       2.6432      0.00000
    220       2.7416      0.00000
    221       2.7980      0.00000
    222       2.8098      0.00000
    223       2.8571      0.00000
    224       2.9438      0.00000
    225       3.0296      0.00000
    226       3.0338      0.00000
    227       3.0575      0.00000
    228       3.0793      0.00000
    229       3.1146      0.00000
    230       3.1988      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
-11.885  -0.201   0.037   0.016   0.098 -12.244  -0.195   0.036
 -0.201 -12.094  -0.070  -0.114  -0.016  -0.195 -12.447  -0.068
  0.037  -0.070 -11.996  -0.005  -0.172   0.036  -0.068 -12.352
  0.016  -0.114  -0.005 -11.983  -0.096   0.015  -0.111  -0.005
  0.098  -0.016  -0.172  -0.096 -11.997   0.095  -0.016  -0.168
-12.244  -0.195   0.036   0.015   0.095 -12.565  -0.190   0.036
 -0.195 -12.447  -0.068  -0.111  -0.016  -0.190 -12.763  -0.066
  0.036  -0.068 -12.352  -0.005  -0.168   0.036  -0.066 -12.669
  0.015  -0.111  -0.005 -12.339  -0.093   0.014  -0.109  -0.005
  0.095  -0.016  -0.168  -0.093 -12.353   0.093  -0.015  -0.163
  0.017  -0.005   0.016   0.043  -0.033   0.017  -0.005   0.015
  0.032  -0.010   0.030   0.080  -0.061   0.031  -0.010   0.029
  0.002  -0.016   0.003   0.002   0.000   0.002  -0.015   0.002
  0.002   0.002  -0.012   0.002   0.001   0.002   0.002  -0.012
 -0.002   0.002  -0.000  -0.013   0.000  -0.002   0.002  -0.000
 -0.000  -0.018   0.005   0.002   0.004   0.000  -0.017   0.005
  0.002   0.002  -0.011   0.002   0.002   0.002   0.001  -0.011
 -0.003   0.002   0.001  -0.013   0.001  -0.003   0.002   0.001
 pseudopotential strength for first ion, spin component:           2
 -9.556   0.046   0.091  -0.048  -0.107  -9.991   0.046   0.089
  0.046  -9.560   0.066   0.012   0.044   0.046  -9.994   0.065
  0.091   0.066  -9.519  -0.112   0.011   0.089   0.065  -9.954
 -0.048   0.012  -0.112  -9.330  -0.070  -0.046   0.012  -0.110
 -0.107   0.044   0.011  -0.070  -9.427  -0.105   0.043   0.011
 -9.991   0.046   0.089  -0.046  -0.105 -10.385   0.045   0.087
  0.046  -9.994   0.065   0.012   0.043   0.045 -10.388   0.064
  0.089   0.065  -9.954  -0.110   0.011   0.087   0.064 -10.350
 -0.046   0.012  -0.110  -9.770  -0.068  -0.045   0.012  -0.107
 -0.105   0.043   0.011  -0.068  -9.864  -0.103   0.042   0.011
  0.009   0.008  -0.005   0.004  -0.008   0.009   0.008  -0.005
  0.017   0.015  -0.010   0.006  -0.015   0.016   0.015  -0.010
  0.012  -0.012  -0.011  -0.001  -0.018   0.012  -0.012  -0.011
 -0.001   0.004  -0.027   0.003  -0.003  -0.001   0.004  -0.026
  0.005  -0.001  -0.004  -0.017  -0.003   0.005  -0.001  -0.004
  0.013  -0.013  -0.013  -0.002  -0.021   0.013  -0.013  -0.013
 -0.002   0.004  -0.031   0.003  -0.003  -0.002   0.004  -0.030
  0.007  -0.002  -0.004  -0.019  -0.003   0.006  -0.002  -0.004
 total augmentation occupancy for first ion, spin component:           1
  5.561   0.699   0.323  -1.752  -0.836  -3.670  -0.802  -0.338   1.752   0.965   0.305   0.006   0.372  -0.053  -0.047  -0.030
  0.699   4.450   0.065  -0.731  -0.113  -0.814  -2.569  -0.110   0.666   0.139   0.600  -0.050   0.106  -0.075  -0.050  -0.017
  0.323   0.065   6.407  -2.181   0.804  -0.325  -0.103  -4.480   2.180  -0.893  -0.079  -0.025  -0.226  -0.298   0.020   0.013
 -1.752  -0.731  -2.181   8.473   0.545   1.764   0.669   2.167  -6.583  -0.539  -0.183   0.030  -0.064   0.013  -0.106   0.006
 -0.836  -0.113   0.804   0.545   5.948   0.963   0.117  -0.865  -0.529  -4.138  -0.212  -0.005  -0.362  -0.121  -0.374   0.011
 -3.670  -0.814  -0.325   1.764   0.963   3.211   0.752   0.317  -1.733  -0.959  -0.357   0.030  -0.366   0.059   0.016   0.046
 -0.802  -2.569  -0.103   0.669   0.117   0.752   1.971   0.067  -0.694  -0.181  -0.597   0.082  -0.114   0.073   0.064   0.014
 -0.338  -0.110  -4.480   2.167  -0.865   0.317   0.067   3.896  -2.124   0.837   0.052   0.019   0.244   0.327  -0.002  -0.024
  1.752   0.666   2.180  -6.583  -0.529  -1.733  -0.694  -2.124   5.954   0.508   0.125  -0.012   0.072  -0.012   0.113  -0.007
  0.965   0.139  -0.893  -0.539  -4.138  -0.959  -0.181   0.837   0.508   3.615   0.273  -0.028   0.380   0.122   0.348  -0.031
  0.305   0.600  -0.079  -0.183  -0.212  -0.357  -0.597   0.052   0.125   0.273   1.805  -0.311  -0.097   0.079  -0.020   0.020
  0.006  -0.050  -0.025   0.030  -0.005   0.030   0.082   0.019  -0.012  -0.028  -0.311   0.068   0.024  -0.017  -0.000  -0.004
  0.372   0.106  -0.226  -0.064  -0.362  -0.366  -0.114   0.244   0.072   0.380  -0.097   0.024   0.201  -0.044  -0.032  -0.027
 -0.053  -0.075  -0.298   0.013  -0.121   0.059   0.073   0.327  -0.012   0.122   0.079  -0.017  -0.044   0.239   0.006   0.008
 -0.047  -0.050   0.020  -0.106  -0.374   0.016   0.064  -0.002   0.113   0.348  -0.020  -0.000  -0.032   0.006   0.257   0.005
 -0.030  -0.017   0.013   0.006   0.011   0.046   0.014  -0.024  -0.007  -0.031   0.020  -0.004  -0.027   0.008   0.005   0.005
  0.007   0.006   0.004   0.004   0.014  -0.008  -0.006  -0.025  -0.003  -0.016  -0.017   0.004   0.008  -0.033   0.000  -0.001
 -0.002   0.009  -0.011   0.007   0.045   0.003  -0.010   0.006  -0.016  -0.052   0.002   0.000   0.005   0.000  -0.037  -0.001
 total augmentation occupancy for first ion, spin component:           2
  3.829   0.568   0.363  -1.089  -0.562  -2.089  -0.314  -0.256   0.827   0.316   0.041   0.062   0.090  -0.013  -0.001   0.018
  0.568   3.554   0.139  -0.290  -0.030  -0.299  -1.770  -0.044   0.300   0.044   0.093   0.050   0.061  -0.037  -0.018  -0.004
  0.363   0.139   4.741  -1.414   0.574  -0.270  -0.052  -2.708   1.056  -0.321  -0.045  -0.010  -0.080  -0.094  -0.021  -0.018
 -1.089  -0.290  -1.414   6.086   0.408   0.811   0.293   1.069  -3.697  -0.297  -0.130   0.031  -0.037   0.006  -0.009  -0.003
 -0.562  -0.030   0.574   0.408   4.259   0.320   0.069  -0.355  -0.308  -2.280   0.016  -0.065  -0.129  -0.035  -0.077  -0.029
 -2.089  -0.299  -0.270   0.811   0.320   1.017   0.215   0.196  -0.594  -0.210  -0.001  -0.040  -0.052   0.004   0.013  -0.014
 -0.314  -1.770  -0.052   0.293   0.069   0.215   0.813   0.046  -0.213  -0.038  -0.034  -0.040  -0.029   0.018   0.001   0.001
 -0.256  -0.044  -2.708   1.069  -0.355   0.196   0.046   1.465  -0.779   0.224   0.031   0.013   0.038   0.046   0.007   0.012
  0.827   0.300   1.056  -3.697  -0.308  -0.594  -0.213  -0.779   2.203   0.220   0.093  -0.009   0.022  -0.011   0.003   0.002
  0.316   0.044  -0.321  -0.297  -2.280  -0.210  -0.038   0.224   0.220   1.134  -0.027   0.038   0.069   0.019   0.049   0.021
  0.041   0.093  -0.045  -0.130   0.016  -0.001  -0.034   0.031   0.093  -0.027  -0.171   0.083   0.021  -0.008   0.004  -0.003
  0.062   0.050  -0.010   0.031  -0.065  -0.040  -0.040   0.013  -0.009   0.038   0.083  -0.018  -0.001   0.003  -0.001   0.001
  0.090   0.061  -0.080  -0.037  -0.129  -0.052  -0.029   0.038   0.022   0.069   0.021  -0.001   0.006   0.003   0.004   0.005
 -0.013  -0.037  -0.094   0.006  -0.035   0.004   0.018   0.046  -0.011   0.019  -0.008   0.003   0.003   0.001   0.003  -0.001
 -0.001  -0.018  -0.021  -0.009  -0.077   0.013   0.001   0.007   0.003   0.049   0.004  -0.001   0.004   0.003  -0.006  -0.000
  0.018  -0.004  -0.018  -0.003  -0.029  -0.014   0.001   0.012   0.002   0.021  -0.003   0.001   0.005  -0.001  -0.000  -0.001
 -0.003   0.000  -0.029   0.008  -0.005   0.002   0.001   0.021  -0.006   0.003   0.002  -0.001  -0.001   0.005   0.000   0.000
  0.002  -0.001  -0.004  -0.014  -0.007  -0.001   0.000   0.002   0.010   0.007  -0.001   0.000  -0.001   0.000   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.294   0.379   6.083   6.757
  2        0.293   0.378   6.084   6.755
  3        0.292   0.376   6.083   6.752
  4        0.313   0.416   6.043   6.772
  5        0.309   0.407   6.025   6.741
  6        0.319   0.422   5.966   6.708
  7        0.643   0.047   0.000   0.690
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.691
 10        0.642   0.047   0.000   0.689
 11        0.642   0.048   0.000   0.689
 12        0.643   0.047   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        0.648   0.046   0.000   0.693
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.688
 22        0.641   0.046   0.000   0.687
 23        0.640   0.047   0.000   0.687
 24        0.641   0.046   0.000   0.687
 25        0.621   0.122   0.000   0.743
 26        0.852   1.706   0.000   2.558
 27        0.853   1.706   0.000   2.558
 28        0.853   1.706   0.000   2.559
 29        0.854   1.712   0.000   2.566
 30        0.853   1.707   0.000   2.559
 31        0.854   1.709   0.000   2.563
 32        0.856   1.786   0.000   2.641
 33        0.856   1.788   0.000   2.644
 34        0.856   1.786   0.000   2.642
 35        0.856   1.784   0.000   2.641
 36        0.857   1.785   0.000   2.643
 37        0.858   1.785   0.000   2.642
 38        0.870   1.765   0.000   2.635
 39        0.871   1.766   0.000   2.637
 40        0.870   1.765   0.000   2.636
 41        0.869   1.764   0.000   2.633
 42        0.870   1.764   0.000   2.634
 43        0.870   1.766   0.000   2.636
 44        0.859   1.777   0.000   2.636
 45        0.859   1.778   0.000   2.637
 46        0.859   1.778   0.000   2.637
 47        0.859   1.776   0.000   2.634
 48        0.859   1.775   0.000   2.634
 49        0.859   1.777   0.000   2.636
 50        0.871   1.762   0.000   2.633
 51        0.871   1.763   0.000   2.634
 52        0.871   1.763   0.000   2.634
 53        0.872   1.764   0.000   2.635
 54        0.871   1.763   0.000   2.634
 55        0.872   1.764   0.000   2.636
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.655
 58        0.871   1.785   0.000   2.656
 59        0.871   1.786   0.000   2.657
 60        0.871   1.785   0.000   2.656
 61        0.872   1.786   0.000   2.658
 62        0.861   1.691   0.000   2.552
 63        0.862   1.692   0.000   2.554
 64        0.861   1.692   0.000   2.553
 65        0.861   1.688   0.000   2.549
 66        0.860   1.690   0.000   2.550
 67        0.863   1.688   0.000   2.551
 68        1.552   3.554   0.000   5.105
 69        1.552   3.553   0.000   5.105
 70        1.552   3.554   0.000   5.106
 71        1.552   3.562   0.000   5.113
 72        1.551   3.566   0.000   5.117
 73        1.555   3.551   0.000   5.107
 74        1.563   3.592   0.000   5.155
 75        1.563   3.592   0.000   5.156
 76        1.564   3.591   0.000   5.155
 77        1.561   3.601   0.000   5.161
 78        1.567   3.587   0.000   5.154
 79        1.566   3.592   0.000   5.158
 80        1.571   3.563   0.000   5.134
 81        1.571   3.561   0.000   5.133
 82        1.571   3.561   0.000   5.132
 83        1.570   3.567   0.000   5.137
 84        1.571   3.565   0.000   5.136
 85        1.571   3.566   0.000   5.137
 86        1.562   3.518   0.000   5.080
------------------------------------------------
tot       79.966 144.774  36.286 261.026
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.023   3.505   3.546
  2        0.018   0.023   3.502   3.543
  3        0.018   0.023   3.503   3.544
  4        0.020   0.030   3.595   3.645
  5        0.023   0.029   3.609   3.661
  6        0.022   0.028   3.734   3.784
  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        0.007   0.004   0.000   0.011
 26        0.000  -0.001   0.000  -0.001
 27        0.000  -0.001   0.000  -0.001
 28        0.000  -0.001   0.000  -0.000
 29        0.001   0.002   0.000   0.003
 30        0.001   0.003   0.000   0.004
 31        0.000   0.002   0.000   0.003
 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        0.003   0.016   0.000   0.019
 36        0.002   0.012   0.000   0.014
 37        0.002   0.015   0.000   0.017
 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  -0.000   0.000  -0.000
 42        0.000   0.001   0.000   0.001
 43        0.000   0.001   0.000   0.002
 44        0.001   0.008   0.000   0.009
 45        0.001   0.008   0.000   0.009
 46        0.000   0.008   0.000   0.009
 47        0.000   0.008   0.000   0.008
 48        0.000   0.007   0.000   0.008
 49        0.000   0.007   0.000   0.008
 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  -0.001   0.000  -0.001
 54        0.000  -0.000   0.000  -0.000
 55        0.000  -0.001   0.000  -0.001
 56        0.002   0.010   0.000   0.012
 57        0.002   0.010   0.000   0.011
 58        0.002   0.010   0.000   0.012
 59        0.001   0.010   0.000   0.011
 60        0.002   0.010   0.000   0.011
 61        0.002   0.010   0.000   0.011
 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   0.002   0.000   0.004
 66        0.002   0.003   0.000   0.005
 67        0.001   0.006   0.000   0.007
 68        0.013   0.112   0.000   0.125
 69        0.013   0.109   0.000   0.122
 70        0.013   0.111   0.000   0.124
 71        0.013   0.113   0.000   0.126
 72        0.013   0.111   0.000   0.124
 73        0.014   0.133   0.000   0.147
 74        0.012   0.091   0.000   0.104
 75        0.012   0.092   0.000   0.104
 76        0.012   0.091   0.000   0.103
 77        0.014   0.111   0.000   0.125
 78        0.011   0.072   0.000   0.083
 79        0.013   0.112   0.000   0.125
 80        0.004   0.046   0.000   0.050
 81        0.004   0.045   0.000   0.049
 82        0.004   0.046   0.000   0.050
 83        0.005   0.062   0.000   0.067
 84        0.005   0.070   0.000   0.075
 85        0.007   0.061   0.000   0.068
 86        0.009   0.225   0.000   0.234
------------------------------------------------
tot        0.360   2.145  21.449  23.953
 
    FORLOC:  cpu time    0.0527: real time    0.0527
    FORNL :  cpu time    6.0140: real time    6.0173
    STRESS:  cpu time    8.6653: real time    8.6695
    FORCOR:  cpu time    0.3886: real time    0.3893
    OFIELD:  cpu time    0.0012: 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)   -6.03791

 E6    (eV) :    -4.1132
 E8    (eV) :    -1.9247
 % E8        : 31.88
    FORVDW:  cpu time    0.3881: real time    0.6012

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   226.57479   226.57479   226.57479
  Ewald   50671.28118 -4956.99722 -4187.43548   131.96423  -264.58733   178.63627
  Hartree 53457.80555  1756.71287  2615.82676    51.34266  -369.38921   128.28950
  E(xc)   -1492.99356 -1502.36637 -1503.32417     0.43940     0.66460     0.24373
  Local  ************  -849.52191 -2486.21246  -178.37658   651.84643  -307.82878
  n-local  -823.75083  -794.36115  -797.88021     2.35659     1.20230     2.22701
  augment   358.74455   348.62091   352.46284    -1.29766    -2.04870    -0.83492
  Kinetic  5609.42765  5772.74697  5781.04507    -6.91052   -17.89256    -0.31046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.30815    -3.42848    -3.43043     0.03511     0.01208    -0.01291
  -------------------------------------------------------------------------------------
  Total      -6.38579    -2.01959    -2.37330    -0.44678    -0.19241     0.40944
  in kB      -3.55729    -1.12504    -1.32208    -0.24889    -0.10719     0.22808
  external pressure =       -2.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2876.11
      direct lattice vectors                 reciprocal lattice vectors
     6.869500000  0.000000000  0.000000000     0.145571002  0.000000254  0.000000147
    -0.000038375 21.987400000  0.000000000     0.000000000  0.045480593  0.026258233
     0.000000000-10.993750000 19.041733566     0.000000000  0.000000000  0.052516227

  length of vectors
     6.869500000 21.987400000 21.987500000     0.145571002  0.052516466  0.052516227


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.177E+01 -.382E+03 0.409E+02   0.962E+00 0.381E+03 -.393E+02   0.848E+00 0.103E+01 -.165E+01
   -.124E+01 0.230E+03 0.312E+03   0.508E+00 -.228E+03 -.313E+03   0.778E+00 -.204E+01 -.764E-01
   -.109E+01 0.164E+03 -.354E+03   0.339E+00 -.165E+03 0.352E+03   0.794E+00 0.832E+00 0.181E+01
   0.517E+02 -.464E+03 -.183E+02   -.500E+02 0.463E+03 0.180E+02   -.193E+01 0.182E+01 0.396E+00
   0.289E+02 0.182E+03 -.410E+03   -.283E+02 -.182E+03 0.408E+03   -.686E+00 -.617E+00 0.194E+01
   -.735E+02 0.189E+03 0.323E+03   0.718E+02 -.193E+03 -.325E+03   0.202E+01 0.466E+01 0.247E+01
   -.567E+02 0.253E+02 -.379E+02   0.623E+02 -.268E+02 0.385E+02   -.562E+01 0.151E+01 -.624E+00
   -.567E+02 -.464E+02 -.336E+01   0.624E+02 0.477E+02 0.439E+01   -.562E+01 -.127E+01 -.103E+01
   -.566E+02 0.208E+02 0.430E+02   0.623E+02 -.205E+02 -.446E+02   -.562E+01 -.257E+00 0.162E+01
   0.564E+02 0.277E+02 0.452E+02   -.619E+02 -.295E+02 -.458E+02   0.555E+01 0.176E+01 0.551E+00
   0.564E+02 -.551E+02 0.631E+01   -.620E+02 0.565E+02 -.755E+01   0.556E+01 -.137E+01 0.123E+01
   0.573E+02 0.226E+02 -.517E+02   -.629E+02 -.224E+02 0.534E+02   0.559E+01 -.278E+00 -.171E+01
   0.404E+02 -.121E+02 0.539E+02   -.439E+02 0.154E+02 -.571E+02   0.346E+01 -.332E+01 0.321E+01
   0.406E+02 0.531E+02 -.147E+02   -.441E+02 -.575E+02 0.134E+02   0.348E+01 0.440E+01 0.129E+01
   0.405E+02 -.432E+02 -.369E+02   -.440E+02 0.444E+02 0.414E+02   0.348E+01 -.119E+01 -.444E+01
   -.398E+02 -.112E+02 -.632E+02   0.432E+02 0.143E+02 0.667E+02   -.333E+01 -.310E+01 -.355E+01
   -.396E+02 0.624E+02 0.230E+02   0.430E+02 -.670E+02 -.223E+02   -.331E+01 0.466E+01 -.728E+00
   -.403E+02 -.495E+02 0.434E+02   0.436E+02 0.509E+02 -.479E+02   -.337E+01 -.136E+01 0.448E+01
   0.534E+02 -.436E+01 0.646E+02   -.590E+02 0.293E+01 -.652E+02   0.562E+01 0.143E+01 0.572E+00
   0.532E+02 0.590E+02 -.276E+02   -.588E+02 -.588E+02 0.292E+02   0.562E+01 -.250E+00 -.155E+01
   0.533E+02 -.546E+02 -.354E+02   -.589E+02 0.558E+02 0.344E+02   0.561E+01 -.121E+01 0.101E+01
   -.545E+02 -.401E+01 -.722E+02   0.600E+02 0.240E+01 0.730E+02   -.553E+01 0.161E+01 -.834E+00
   -.543E+02 0.637E+02 0.287E+02   0.599E+02 -.635E+02 -.305E+02   -.555E+01 -.134E+00 0.180E+01
   -.562E+02 -.656E+02 0.396E+02   0.618E+02 0.671E+02 -.386E+02   -.555E+01 -.146E+01 -.967E+00
   -.224E+02 0.131E+03 0.129E+03   0.250E+02 -.135E+03 -.135E+03   -.263E+01 0.429E+01 0.649E+01
   0.509E+01 -.144E+03 0.194E+03   -.327E+01 0.148E+03 -.197E+03   -.182E+01 -.479E+01 0.245E+01
   0.454E+01 0.243E+03 0.302E+02   -.274E+01 -.248E+03 -.332E+02   -.180E+01 0.445E+01 0.297E+01
   0.476E+01 -.964E+02 -.220E+03   -.295E+01 0.962E+02 0.226E+03   -.181E+01 0.221E+00 -.538E+01
   -.540E+01 -.167E+03 -.195E+03   0.339E+01 0.172E+03 0.197E+03   0.202E+01 -.512E+01 -.246E+01
   -.177E+02 0.243E+03 -.869E+02   0.157E+02 -.248E+03 0.898E+02   0.199E+01 0.477E+01 -.293E+01
   0.506E+01 -.139E+03 0.243E+03   -.703E+01 0.138E+03 -.249E+03   0.197E+01 0.674E+00 0.547E+01
   -.209E+02 -.319E+02 -.180E+03   0.201E+02 0.320E+02 0.181E+03   0.814E+00 -.317E-01 -.122E+01
   -.204E+02 -.140E+03 0.120E+03   0.196E+02 0.141E+03 -.120E+03   0.822E+00 -.105E+01 0.661E+00
   -.206E+02 0.176E+03 0.653E+02   0.198E+02 -.177E+03 -.659E+02   0.820E+00 0.103E+01 0.572E+00
   0.375E+02 -.537E+02 0.202E+03   -.370E+02 0.538E+02 -.204E+03   -.538E+00 -.166E+00 0.111E+01
   0.220E+02 -.170E+03 -.111E+03   -.217E+02 0.171E+03 0.111E+03   -.308E+00 -.828E+00 -.609E+00
   0.212E+02 0.176E+03 -.128E+03   -.206E+02 -.177E+03 0.128E+03   -.585E+00 0.111E+01 -.111E+00
   -.100E+03 0.165E+02 -.127E+03   0.101E+03 -.170E+02 0.128E+03   -.131E+01 0.495E+00 -.891E+00
   -.100E+03 -.121E+03 0.489E+02   0.102E+03 0.122E+03 -.489E+02   -.133E+01 -.105E+01 -.121E-01
   -.999E+02 0.105E+03 0.853E+02   0.101E+03 -.105E+03 -.862E+02   -.132E+01 0.482E+00 0.866E+00
   0.106E+03 0.955E+01 0.156E+03   -.107E+03 -.997E+01 -.157E+03   0.138E+01 0.419E+00 0.794E+00
   0.100E+03 -.148E+03 -.468E+02   -.102E+03 0.149E+03 0.468E+02   0.147E+01 -.904E+00 -.585E-01
   0.103E+03 0.117E+03 -.116E+03   -.104E+03 -.118E+03 0.117E+03   0.140E+01 0.564E+00 -.566E+00
   -.593E+00 -.354E+02 -.627E+02   0.709E+00 0.353E+02 0.631E+02   -.119E+00 0.986E-01 -.387E+00
   -.949E+00 -.402E+02 0.596E+02   0.107E+01 0.406E+02 -.598E+02   -.124E+00 -.382E+00 0.158E+00
   -.581E+00 0.739E+02 0.117E+02   0.664E+00 -.741E+02 -.120E+02   -.852E-01 0.225E+00 0.244E+00
   0.681E+01 -.437E+02 0.906E+02   -.696E+01 0.436E+02 -.909E+02   0.150E+00 0.101E+00 0.288E+00
   0.463E+01 -.572E+02 -.666E+02   -.481E+01 0.576E+02 0.667E+02   0.182E+00 -.346E+00 -.962E-01
   0.441E+01 0.925E+02 -.192E+02   -.451E+01 -.928E+02 0.193E+02   0.108E+00 0.236E+00 -.157E+00
   0.987E+02 -.611E+02 0.151E+03   -.991E+02 0.616E+02 -.152E+03   0.370E+00 -.556E+00 0.548E+00
   0.992E+02 0.164E+03 -.167E+02   -.996E+02 -.165E+03 0.165E+02   0.367E+00 0.691E+00 0.192E+00
   0.992E+02 -.106E+03 -.127E+03   -.995E+02 0.106E+03 0.127E+03   0.353E+00 -.215E+00 -.729E+00
   -.968E+02 -.681E+02 -.172E+03   0.971E+02 0.686E+02 0.173E+03   -.296E+00 -.575E+00 -.611E+00
   -.980E+02 0.188E+03 0.234E+02   0.984E+02 -.189E+03 -.233E+02   -.311E+00 0.752E+00 -.786E-01
   -.963E+02 -.129E+03 0.154E+03   0.966E+02 0.129E+03 -.155E+03   -.317E+00 -.187E+00 0.724E+00
   0.122E+03 -.670E+02 0.187E+03   -.123E+03 0.668E+02 -.188E+03   0.167E+01 0.183E+00 0.259E+00
   0.121E+03 0.198E+03 -.314E+02   -.123E+03 -.198E+03 0.318E+02   0.168E+01 0.868E-01 -.301E+00
   0.122E+03 -.131E+03 -.150E+03   -.123E+03 0.131E+03 0.149E+03   0.167E+01 -.306E+00 0.614E-01
   -.123E+03 -.765E+02 -.208E+03   0.124E+03 0.763E+02 0.208E+03   -.165E+01 0.212E+00 -.414E+00
   -.126E+03 0.217E+03 0.205E+02   0.128E+03 -.217E+03 -.211E+02   -.164E+01 0.206E+00 0.539E+00
   -.124E+03 -.171E+03 0.176E+03   0.125E+03 0.171E+03 -.176E+03   -.164E+01 -.354E+00 -.574E-01
   0.308E+02 -.284E+02 -.258E+03   -.347E+02 0.289E+02 0.263E+03   0.388E+01 -.514E+00 -.553E+01
   0.306E+02 -.209E+03 0.156E+03   -.345E+02 0.213E+03 -.159E+03   0.389E+01 -.456E+01 0.321E+01
   0.308E+02 0.241E+03 0.106E+03   -.347E+02 -.246E+03 -.108E+03   0.388E+01 0.498E+01 0.236E+01
   -.207E+02 -.187E+02 0.266E+03   0.239E+02 0.204E+02 -.272E+03   -.321E+01 -.168E+01 0.563E+01
   -.374E+02 -.259E+03 -.124E+03   0.408E+02 0.262E+03 0.128E+03   -.346E+01 -.359E+01 -.381E+01
   -.204E+02 0.215E+03 -.202E+03   0.238E+02 -.221E+03 0.203E+03   -.346E+01 0.556E+01 -.998E+00
   0.902E+02 -.728E+02 0.382E+03   -.109E+03 0.468E+02 -.377E+03   0.184E+02 0.260E+02 -.444E+01
   0.901E+02 0.372E+03 -.131E+03   -.108E+03 -.355E+03 0.151E+03   0.182E+02 -.168E+02 -.209E+02
   0.898E+02 -.291E+03 -.251E+03   -.108E+03 0.300E+03 0.226E+03   0.182E+02 -.893E+01 0.250E+02
   -.752E+02 -.127E+03 -.377E+03   0.936E+02 0.102E+03 0.373E+03   -.184E+02 0.246E+02 0.458E+01
   -.983E+02 0.327E+03 0.323E+01   0.112E+03 -.309E+03 -.227E+02   -.140E+02 -.186E+02 0.195E+02
   -.898E+02 -.374E+03 0.263E+03   0.110E+03 0.384E+03 -.240E+03   -.205E+02 -.107E+02 -.234E+02
   -.148E+02 -.218E+03 -.146E+03   0.921E+01 0.232E+03 0.117E+03   0.557E+01 -.131E+02 0.293E+02
   -.136E+02 -.155E+02 0.264E+03   0.780E+01 -.165E+02 -.261E+03   0.577E+01 0.320E+02 -.324E+01
   -.146E+02 0.243E+03 -.119E+03   0.898E+01 -.224E+03 0.146E+03   0.564E+01 -.186E+02 -.264E+02
   -.476E+01 -.130E+02 0.146E+03   0.177E+02 0.118E+02 -.118E+03   -.130E+02 0.117E+01 -.273E+02
   -.457E+02 -.166E+03 -.298E+02   0.580E+02 0.138E+03 0.108E+02   -.124E+02 0.282E+02 0.189E+02
   -.489E+02 0.389E+02 -.281E+03   0.686E+02 -.110E+02 0.274E+03   -.197E+02 -.278E+02 0.660E+01
   -.136E+03 -.466E+03 0.715E+02   0.173E+03 0.490E+03 -.664E+02   -.368E+02 -.234E+02 -.509E+01
   -.136E+03 0.296E+03 0.373E+03   0.173E+03 -.303E+03 -.396E+03   -.368E+02 0.707E+01 0.230E+02
   -.137E+03 0.177E+03 -.438E+03   0.173E+03 -.193E+03 0.455E+03   -.368E+02 0.163E+02 -.177E+02
   0.136E+03 -.521E+03 -.799E+02   -.173E+03 0.543E+03 0.803E+02   0.364E+02 -.221E+02 -.437E+00
   0.157E+03 0.309E+03 -.399E+03   -.196E+03 -.321E+03 0.413E+03   0.391E+02 0.120E+02 -.142E+02
   0.116E+03 0.137E+03 0.445E+03   -.155E+03 -.148E+03 -.461E+03   0.394E+02 0.115E+02 0.156E+02
   0.104E+03 0.561E+03 0.387E+03   -.127E+03 -.554E+03 -.363E+03   0.231E+02 -.662E+01 -.234E+02
 -----------------------------------------------------------------------------------------------
   -.483E+01 -.269E+01 0.105E+02   0.597E-12 -.227E-12 -.171E-12   0.483E+01 0.269E+01 -.105E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.79849      0.87990     12.63255         0.000442     -0.002728      0.001845
      1.21144     -0.52809     11.93123         0.000051      0.001719      0.002878
      3.50263     -0.43540     13.51028        -0.000352     -0.000443     -0.002074
      1.10221     11.95094      6.36045        -0.002536      0.001827      0.001449
      5.64166     10.47098      7.21871        -0.006587     -0.000069     -0.003801
      3.13419     10.33074      5.35420         0.000460     -0.004750      0.007346
      1.55476      0.07192     17.37431        -0.005522      0.003631     -0.004411
      3.86491      3.97691     10.29808        -0.005055     -0.006677     -0.000038
      6.12897     -4.09163     10.38535        -0.001595      0.002632      0.005407
      5.30211     10.99308      1.69320         0.003963     -0.000082      0.003718
      3.01760     15.06059      8.57532         0.007103     -0.003035      0.001185
      0.75924      6.96202      8.77155         0.002841      0.002284     -0.000422
      6.86920      4.87381      8.62925        -0.000381     -0.002122      0.001868
      2.25302     -5.96657     10.43873         0.005045      0.006550      0.000620
      4.54961      1.09510     18.94943        -0.001940     -0.000983     -0.002865
      6.81139     15.81659     10.47385        -0.004057     -0.003215     -0.001947
      4.55725      4.95806      8.44093        -0.000703      0.001463      0.000015
      2.24084     12.19475      0.07263        -0.006369      0.008169      0.000532
      5.95335      2.84083      9.69742         0.004081     -0.003124      0.000084
      1.35237     -4.02921     11.68299         0.003183     -0.000237      0.000725
      3.64766      1.15246     16.64787         0.002532     -0.000792     -0.002124
      0.87643     13.80554      9.37107        -0.002552     -0.001071      0.001530
      5.50197      6.96349      7.33750        -0.004087     -0.000602      0.000068
      3.16723     12.29190      2.36691        -0.009138      0.008317     -0.000654
      2.44721      8.48778      3.82817         0.024530     -0.001561     -0.010819
      0.94322      2.20451     10.55321        -0.003411     -0.004186     -0.001693
      3.21837     -2.98348     11.81307        -0.005059     -0.002399      0.003286
      5.51292      0.71705     15.68713        -0.005327      0.003309      0.000295
      5.91768     13.26336      8.39153         0.008695     -0.002990      0.001547
      3.68503      8.09593      7.40707         0.002189      0.003622     -0.002330
      1.33322     11.75783      3.33618         0.008322      0.004794     -0.000813
      0.02746      0.41422     15.92153         0.003925      0.000442      0.005124
      2.32867      2.54937     10.70339         0.005527      0.004437     -0.002551
      4.60212     -3.02747     11.43152         0.010605     -0.000683     -0.001641
      6.83886     11.37869      3.12530        -0.008186     -0.001169     -0.006640
      4.55690     13.63641      8.16997        -0.007616      0.008299      0.002809
      2.31232      8.06912      7.81434        -0.001930     -0.000894      0.001952
      0.50586      0.34053     17.24717         0.002484     -0.000703      0.004480
      2.81590      3.73865     10.12177         0.008620     -0.000748      0.000938
      5.08045     -4.12260     10.68174         0.002224     -0.000940      0.002226
      6.33865     11.31154      1.80892        -0.006378     -0.001486     -0.006183
      4.05409     14.79863      8.78911        -0.007673     -0.000304     -0.005407
      1.80155      6.92485      8.45398        -0.010534      0.001160      0.005463
      6.57136      0.58704     18.35866        -0.002382      0.001565     -0.004639
      2.01891      4.59417      9.36579        -0.004159     -0.004343     -0.000012
      4.27704     -5.20022     10.31587        -0.000579      0.003382      0.001577
      0.25082     11.59761      0.68858        -0.003176     -0.000523      0.006764
      4.83123     15.60736      9.62032         0.002591     -0.002779     -0.000115
      2.57806      5.79427      8.71139         0.009111      0.000141     -0.003097
      0.65484      4.24293      9.23206        -0.008423     -0.006617      0.002891
      2.91375     -5.13444     10.68793        -0.012365     -0.004754      0.000309
      5.20891      0.87353     18.10873        -0.012979     -0.000156     -0.012627
      6.17986     15.22731      9.80740         0.012497     -0.006417      0.003452
      3.92774      5.83747      8.29649         0.000520      0.000347      0.000999
      1.60210     11.94421      0.92083         0.005567      0.008303     -0.000973
      0.13557      3.10068      9.81415        -0.010339      0.009706     -0.009297
      2.40294     -4.06256     11.39611        -0.010383     -0.003836      0.001638
      4.69776      0.92212     16.82493        -0.011562      0.003788      0.015299
      6.70924     14.09947      9.20650         0.002627      0.007419      0.007213
      4.46421      6.95037      7.67085         0.013730     -0.009373     -0.000331
      2.12657     12.01480      2.19737         0.004470      0.008086     -0.009551
      0.99467      0.18636     14.84737         0.003499      0.001692     -0.005221
      3.29065      1.72565     11.43273        -0.003194     -0.011858     -0.000164
      5.57109     -1.99079     11.78785        -0.002066      0.000583      0.006674
      5.93414     11.00938      4.22421        -0.009260     -0.003971      0.006545
      3.64648     12.85506      7.31389        -0.008351     -0.001153     -0.005054
      1.39339      9.19513      7.59514        -0.004141      0.003320     -0.001076
      0.36530      1.10268     11.04977        -0.000838     -0.015426      0.000651
      2.64718     -2.01137     12.53460        -0.001605      0.007356      0.013042
      4.94112      0.82869     14.48140        -0.004351      0.005025     -0.015080
      6.48920     12.15118      7.89700        -0.002535     -0.012194     -0.006377
      4.26396      9.11742      6.75261        -0.006398      0.009650     -0.000914
      1.92261     11.89953      4.53267        -0.003257      0.002786      0.011345
      0.64992      0.48410     13.62160         0.001516      0.006594     -0.004941
      2.94051      0.51675     11.78700         0.005101     -0.005098     -0.004588
      5.22751     -1.08788     12.66853         0.004731      0.000866      0.008326
      6.42911     11.04007      5.43487         0.004432     -0.007019      0.004422
      4.08870     11.79343      6.72761         0.000935     -0.007755     -0.002846
      1.90006     10.28818      7.10792         0.004469      0.000738     -0.009586
      4.46579      2.13099     11.71418         0.020097      0.003474     -0.001867
      6.74471     -1.94822     11.29238         0.016300     -0.003725      0.000932
      2.16756     -0.26453     15.06056         0.013603     -0.001346      0.004568
      2.42815     13.22710      7.16692        -0.007349      0.004869      0.003739
      0.15322      9.11917      7.87639        -0.008696     -0.000128      0.007421
      4.73134     10.66528      4.03045        -0.009856     -0.001362      0.001440
      2.12284      8.98610      4.59614         0.022615      0.005480     -0.011868
 -----------------------------------------------------------------------------------
    total drift:                               -0.003507     -0.001331      0.001461


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -633.65852416 eV

  energy  without entropy=     -633.65852416  energy(sigma->0) =     -633.65852416
 


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


    POTLOK:  cpu time    0.5236: real time    0.5247


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


 stress matrix after NEB project (eV)
     -6.38579     -0.44678      0.40944
     -0.44678     -2.01959     -0.19241
      0.40944     -0.19241     -2.37330
  FORCES: max atom, RMS     0.026856    0.010528
  FORCE total and by dimension    0.097630    0.024530
  Stress total and by dimension    7.162272    6.385788
 writing wavefunctions
     LOOP+:  cpu time   65.7776: real time   66.1792
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.294   0.379   6.083   6.757
  2        0.293   0.378   6.084   6.755
  3        0.292   0.376   6.083   6.752
  4        0.313   0.416   6.043   6.772
  5        0.309   0.407   6.025   6.741
  6        0.319   0.422   5.966   6.708
  7        0.643   0.047   0.000   0.690
  8        0.643   0.048   0.000   0.690
  9        0.643   0.048   0.000   0.691
 10        0.642   0.047   0.000   0.689
 11        0.642   0.048   0.000   0.689
 12        0.643   0.047   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        0.648   0.046   0.000   0.693
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.688
 22        0.641   0.046   0.000   0.687
 23        0.640   0.047   0.000   0.687
 24        0.641   0.046   0.000   0.687
 25        0.621   0.122   0.000   0.743
 26        0.852   1.706   0.000   2.558
 27        0.853   1.706   0.000   2.558
 28        0.853   1.706   0.000   2.559
 29        0.854   1.712   0.000   2.566
 30        0.853   1.707   0.000   2.559
 31        0.854   1.709   0.000   2.563
 32        0.856   1.786   0.000   2.641
 33        0.856   1.788   0.000   2.644
 34        0.856   1.786   0.000   2.642
 35        0.856   1.784   0.000   2.641
 36        0.857   1.785   0.000   2.643
 37        0.858   1.785   0.000   2.642
 38        0.870   1.765   0.000   2.635
 39        0.871   1.766   0.000   2.637
 40        0.870   1.765   0.000   2.636
 41        0.869   1.764   0.000   2.633
 42        0.870   1.764   0.000   2.634
 43        0.870   1.766   0.000   2.636
 44        0.859   1.777   0.000   2.636
 45        0.859   1.778   0.000   2.637
 46        0.859   1.778   0.000   2.637
 47        0.859   1.776   0.000   2.634
 48        0.859   1.775   0.000   2.634
 49        0.859   1.777   0.000   2.636
 50        0.871   1.762   0.000   2.633
 51        0.871   1.763   0.000   2.634
 52        0.871   1.763   0.000   2.634
 53        0.872   1.764   0.000   2.635
 54        0.871   1.763   0.000   2.634
 55        0.872   1.764   0.000   2.636
 56        0.871   1.784   0.000   2.655
 57        0.871   1.784   0.000   2.655
 58        0.871   1.785   0.000   2.656
 59        0.871   1.786   0.000   2.657
 60        0.871   1.785   0.000   2.656
 61        0.872   1.786   0.000   2.658
 62        0.861   1.691   0.000   2.552
 63        0.862   1.692   0.000   2.554
 64        0.861   1.692   0.000   2.553
 65        0.861   1.688   0.000   2.549
 66        0.860   1.690   0.000   2.550
 67        0.863   1.688   0.000   2.551
 68        1.552   3.554   0.000   5.105
 69        1.552   3.553   0.000   5.105
 70        1.552   3.554   0.000   5.106
 71        1.552   3.562   0.000   5.113
 72        1.551   3.566   0.000   5.117
 73        1.555   3.551   0.000   5.107
 74        1.563   3.592   0.000   5.155
 75        1.563   3.592   0.000   5.156
 76        1.564   3.591   0.000   5.155
 77        1.561   3.601   0.000   5.161
 78        1.567   3.587   0.000   5.154
 79        1.566   3.592   0.000   5.158
 80        1.571   3.563   0.000   5.134
 81        1.571   3.561   0.000   5.133
 82        1.571   3.561   0.000   5.132
 83        1.570   3.567   0.000   5.137
 84        1.571   3.565   0.000   5.136
 85        1.571   3.566   0.000   5.137
 86        1.562   3.518   0.000   5.080
------------------------------------------------
tot       79.966 144.774  36.286 261.026
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.023   3.505   3.546
  2        0.018   0.023   3.502   3.543
  3        0.018   0.023   3.503   3.544
  4        0.020   0.030   3.595   3.645
  5        0.023   0.029   3.609   3.661
  6        0.022   0.028   3.734   3.784
  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        0.007   0.004   0.000   0.011
 26        0.000  -0.001   0.000  -0.001
 27        0.000  -0.001   0.000  -0.001
 28        0.000  -0.001   0.000  -0.000
 29        0.001   0.002   0.000   0.003
 30        0.001   0.003   0.000   0.004
 31        0.000   0.002   0.000   0.003
 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        0.003   0.016   0.000   0.019
 36        0.002   0.012   0.000   0.014
 37        0.002   0.015   0.000   0.017
 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  -0.000   0.000  -0.000
 42        0.000   0.001   0.000   0.001
 43        0.000   0.001   0.000   0.002
 44        0.001   0.008   0.000   0.009
 45        0.001   0.008   0.000   0.009
 46        0.000   0.008   0.000   0.009
 47        0.000   0.008   0.000   0.008
 48        0.000   0.007   0.000   0.008
 49        0.000   0.007   0.000   0.008
 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  -0.001   0.000  -0.001
 54        0.000  -0.000   0.000  -0.000
 55        0.000  -0.001   0.000  -0.001
 56        0.002   0.010   0.000   0.012
 57        0.002   0.010   0.000   0.011
 58        0.002   0.010   0.000   0.012
 59        0.001   0.010   0.000   0.011
 60        0.002   0.010   0.000   0.011
 61        0.002   0.010   0.000   0.011
 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   0.002   0.000   0.004
 66        0.002   0.003   0.000   0.005
 67        0.001   0.006   0.000   0.007
 68        0.013   0.112   0.000   0.125
 69        0.013   0.109   0.000   0.122
 70        0.013   0.111   0.000   0.124
 71        0.013   0.113   0.000   0.126
 72        0.013   0.111   0.000   0.124
 73        0.014   0.133   0.000   0.147
 74        0.012   0.091   0.000   0.104
 75        0.012   0.092   0.000   0.104
 76        0.012   0.091   0.000   0.103
 77        0.014   0.111   0.000   0.125
 78        0.011   0.072   0.000   0.083
 79        0.013   0.112   0.000   0.125
 80        0.004   0.046   0.000   0.050
 81        0.004   0.045   0.000   0.049
 82        0.004   0.046   0.000   0.050
 83        0.005   0.062   0.000   0.067
 84        0.005   0.070   0.000   0.075
 85        0.007   0.061   0.000   0.068
 86        0.009   0.225   0.000   0.234
------------------------------------------------
tot        0.360   2.145  21.449  23.953
 

 total amount of memory used by VASP on root node   153349. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      24087. 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):      134.831
                            User time (sec):      132.381
                          System time (sec):        2.450
                         Elapsed time (sec):      137.319
  
                   Maximum memory used (kb):      306364.
                   Average memory used (kb):           0.
  
                          Minor page faults:        84005
                          Major page faults:            6
                 Voluntary context switches:        28863
