 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.30  00:22:47
 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  0.127  0.306  0.710-  43 2.00  51 2.03  44 2.04  38 2.08  39 2.12   2 2.76   3 2.76
   2  0.822  0.405  0.695-  44 2.00  49 2.03  45 2.03  39 2.08  37 2.12   1 2.76   3 2.76
   3  0.418  0.290  0.595-  45 2.00  50 2.03  43 2.04  37 2.08  38 2.12   2 2.76   1 2.76
   4  0.822  0.695  0.405-  46 2.00  54 2.03  47 2.03  41 2.08  42 2.12   6 2.76   5 2.76
   5  0.418  0.595  0.290-  47 2.00  52 2.03  48 2.04  42 2.08  40 2.12   4 2.76   6 2.76
   6  0.127  0.710  0.306-  48 2.00  53 2.03  46 2.04  40 2.08  41 2.12   4 2.76   5 2.76
   7  0.737  0.486  0.486-  19 1.09
   8  0.251  0.000  0.514-  20 1.09
   9  0.251  0.514  0.000-  21 1.09
  10  0.103  0.591  0.591-  34 1.09
  11  0.512  1.000  0.409-  35 1.09
  12  0.512  0.409  1.000-  36 1.09
  13  0.510  0.475  0.569-  37 1.33  19 1.41  22 1.45
  14  0.035  0.094  0.525-  38 1.33  20 1.41  23 1.45
  15  0.941  0.431  0.906-  39 1.33  21 1.41  24 1.45
  16  0.035  0.525  0.094-  40 1.33  21 1.41  25 1.45
  17  0.941  0.906  0.431-  41 1.33  20 1.41  26 1.45
  18  0.510  0.569  0.475-  42 1.33  19 1.41  27 1.45
  19  0.600  0.511  0.511-   7 1.09  13 1.41  18 1.41
  20  0.089  0.000  0.489-   8 1.09  14 1.41  17 1.41
  21  0.089  0.489  0.000-   9 1.09  16 1.41  15 1.41
  22  0.326  0.506  0.599-  34 1.39  13 1.45  28 1.45
  23  0.819  0.093  0.493-  35 1.39  14 1.45  29 1.45
  24  0.726  0.401  0.907-  36 1.39  15 1.45  30 1.45
  25  0.819  0.493  0.093-  36 1.39  16 1.45  31 1.45
  26  0.726  0.907  0.401-  35 1.39  17 1.45  32 1.45
  27  0.326  0.599  0.506-  34 1.39  18 1.45  33 1.45
  28  0.207  0.469  0.652-  49 1.27  43 1.31  22 1.45
  29  0.739  0.184  0.531-  50 1.27  44 1.31  23 1.45
  30  0.555  0.348  0.816-  51 1.27  45 1.31  24 1.45
  31  0.739  0.531  0.184-  52 1.27  46 1.31  25 1.45
  32  0.555  0.816  0.348-  53 1.27  47 1.31  26 1.45
  33  0.207  0.652  0.469-  54 1.27  48 1.31  27 1.45
  34  0.243  0.569  0.569-  10 1.09  22 1.39  27 1.39
  35  0.675  0.000  0.431-  11 1.09  23 1.39  26 1.39
  36  0.675  0.431  0.000-  12 1.09  25 1.39  24 1.39
  37  0.590  0.410  0.588-  13 1.33   3 2.08   2 2.12
  38  0.181  0.179  0.590-  14 1.33   1 2.08   3 2.12
  39  0.002  0.412  0.821-  15 1.33   2 2.08   1 2.12
  40  0.181  0.590  0.179-  16 1.33   6 2.08   5 2.12
  41  0.002  0.821  0.412-  17 1.33   4 2.08   6 2.12
  42  0.590  0.588  0.410-  18 1.33   5 2.08   4 2.12
  43  0.270  0.400  0.670-  28 1.31   1 2.00   3 2.04
  44  0.870  0.270  0.599-  29 1.31   2 2.00   1 2.04
  45  0.600  0.330  0.730-  30 1.31   3 2.00   2 2.03
  46  0.870  0.599  0.270-  31 1.31   4 2.00   6 2.04
  47  0.600  0.730  0.330-  32 1.31   5 2.00   4 2.03
  48  0.270  0.670  0.400-  33 1.31   6 2.00   5 2.04
  49  0.045  0.497  0.677-  28 1.27   2 2.03
  50  0.548  0.181  0.503-  29 1.27   3 2.03
  51  0.367  0.323  0.819-  30 1.27   1 2.03
  52  0.548  0.503  0.181-  31 1.27   5 2.03
  53  0.367  0.819  0.323-  32 1.27   6 2.03
  54  0.045  0.677  0.497-  33 1.27   4 2.03
 

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      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.250000  0.250000      2.000000
  0.375000  0.250000  0.250000      2.000000
 -0.375000  0.250000  0.250000      2.000000
 -0.125000  0.250000  0.250000      2.000000
  0.125000 -0.250000  0.250000      2.000000
  0.375000 -0.250000  0.250000      2.000000
 -0.375000 -0.250000  0.250000      2.000000
 -0.125000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.021395  0.033253  0.016185      2.000000
  0.059271  0.042754  0.016013      2.000000
 -0.054356  0.014251  0.016530      2.000000
 -0.016480  0.023752  0.016357      2.000000
  0.021394 -0.004747  0.016179      2.000000
  0.059270  0.004754  0.016007      2.000000
 -0.054357 -0.023749  0.016524      2.000000
 -0.016482 -0.014248  0.016352      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    170
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 720000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19426
   dimension x,y,z NGX =    50 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   100 NGYF=  240 NGZF=  240
   support grid    NGXF=   100 NGYF=  240 NGZF=  240
   ions per type =               6   6  24  18
 NGX,Y,Z   is equivalent  to a cutoff of  12.46, 12.99, 12.99 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.92, 25.98, 25.98 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    50 NGY =  114 NGZ =  114
 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.  12.40 28.56 28.56*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=  -0.102E-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 =     258.0000    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 =  0.15E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.70       166.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.946772  1.789140 12.195963  0.896378
  Thomas-Fermi vector in A             =   2.074802
 
 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           41
 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 :     1333.85
      direct lattice vectors                 reciprocal lattice vectors
     6.595998984 -0.000036035 -0.996129354     0.151503164  0.038003946 -0.000689320
    -3.333633798 13.159283292 -7.182994050     0.000002186  0.075998935  0.000011726
     0.070471671 -0.002371615 15.357959031     0.009827637  0.038010047  0.065073593

  length of vectors
     6.670792778 15.358230841 15.358120897     0.156198540  0.075998936  0.075999465


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1333.85
      direct lattice vectors                 reciprocal lattice vectors
     6.595998984 -0.000036035 -0.996129354     0.151503164  0.038003946 -0.000689320
    -3.333633798 13.159283292 -7.182994050     0.000002186  0.075998935  0.000011726
     0.070471671 -0.002371615 15.357959031     0.009827637  0.038010047  0.065073593

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02139535  0.03325274  0.01618516       0.125
   0.05927114  0.04275373  0.01601283       0.125
  -0.05435623  0.01425077  0.01652982       0.125
  -0.01648044  0.02375175  0.01635749       0.125
   0.02139426 -0.00474673  0.01617930       0.125
   0.05927005  0.00475426  0.01600697       0.125
  -0.05435732 -0.02374870  0.01652396       0.125
  -0.01648153 -0.01424772  0.01635163       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.25000000  0.25000000       0.125
   0.37500000  0.25000000  0.25000000       0.125
  -0.37500000  0.25000000  0.25000000       0.125
  -0.12500000  0.25000000  0.25000000       0.125
   0.12500000 -0.25000000  0.25000000       0.125
   0.37500000 -0.25000000  0.25000000       0.125
  -0.37500000 -0.25000000  0.25000000       0.125
  -0.12500000 -0.25000000  0.25000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.12745390  0.30556820  0.71002567
   0.82230360  0.40461222  0.69453811
   0.41759112  0.28994110  0.59537143
   0.82230129  0.69453701  0.40461064
   0.41757790  0.59537305  0.28993714
   0.12744611  0.71002950  0.30556863
   0.73700567  0.48610774  0.48610313
   0.25081634  0.00005606  0.51385983
   0.25081182  0.51385315  0.00005308
   0.10276608  0.59075366  0.59075417
   0.51194147  0.99998069  0.40929887
   0.51194362  0.40929509  0.99998159
   0.51018311  0.47501655  0.56879559
   0.03513342  0.09384068  0.52489816
   0.94128062  0.43116278  0.90621917
   0.03512549  0.52489590  0.09383888
   0.94128206  0.90621854  0.43116934
   0.51016983  0.56879807  0.47501027
   0.60041221  0.51090878  0.51090662
   0.08940958  0.00003899  0.48905415
   0.08940723  0.48904664  0.00003388
   0.32594642  0.50643514  0.59949017
   0.81949613  0.09310612  0.49347605
   0.72632767  0.40050867  0.90692700
   0.81949860  0.49347751  0.09310694
   0.72633031  0.90692903  0.40051968
   0.32594408  0.59948879  0.50643428
   0.20748873  0.46864746  0.65236907
   0.73880309  0.18379013  0.53120059
   0.55498757  0.34770706  0.81622286
   0.73879743  0.53120389  0.18379214
   0.55498617  0.81621806  0.34771270
   0.20747290  0.65236523  0.46863880
   0.24337542  0.56857863  0.56858143
   0.67476656  0.00002108  0.43138976
   0.67476513  0.43138249  0.00001570
   0.59015257  0.40951977  0.58836700
   0.18059563  0.17893656  0.59045520
   0.00178786  0.41171677  0.82118399
   0.18058942  0.59046004  0.17893597
   0.00179054  0.82118960  0.41172551
   0.59013007  0.58836886  0.40951183
   0.27047259  0.40037815  0.67030062
   0.87009313  0.27002557  0.59943169
   0.60019086  0.32979478  0.73003461
   0.87008608  0.59943779  0.27002588
   0.60019094  0.73003853  0.32981011
   0.27044843  0.67029329  0.40037054
   0.04469147  0.49682706  0.67735851
   0.54778937  0.18058376  0.50306757
   0.36718814  0.32274223  0.81936228
   0.54778123  0.50306676  0.18058236
   0.36719136  0.81936671  0.32274968
   0.04467707  0.67735451  0.49682367
 
 position of ions in cartesian coordinates  (Angst):
  -0.12793000  4.01937000  8.58269000
   4.12403000  5.32273000  6.94124000
   1.82983000  3.81399000  6.64507000
   3.13708000  9.13862000  0.40602000
   0.79002000  7.83398000 -0.23968000
  -1.50481000  9.34275000 -0.53418000
   3.27504000  6.39565000  3.23969000
   1.69041000 -0.00049000  7.64159000
  -0.05864000  6.76193000 -3.94003000
  -1.24988000  7.77249000  4.72703000
   0.07204000 13.15804000 -1.40682000
   2.08281000  5.38364000 11.90775000
   1.82172000  6.24951000  4.81529000
  -0.04410000  1.23363000  7.35231000
   4.83521000  5.67161000  9.88300000
  -1.51151000  6.90703000 -2.36414000
   3.21808000 11.92413000 -0.82512000
   1.50239000  7.48383000  2.70132000
   2.29314000  6.72196000  3.57854000
   0.62408000 -0.00065000  7.42153000
  -1.04057000  6.43550000 -3.60136000
   0.50392000  6.66289000  5.24454000
   5.12979000  1.22401000  6.09368000
   3.51962000  5.26823000 10.32818000
   3.76690000  6.49356000 -2.93104000
   1.79573000 11.93356000 -1.08682000
   0.18714000  7.88763000  3.14699000
  -0.14773000  6.16551000  6.44608000
   4.29789000  2.41726000  6.10205000
   2.55909000  4.57362000  9.48510000
   3.11522000  6.98980000 -1.72890000
   0.96422000 10.74000000 -1.07557000
  -0.77323000  8.58354000  2.30473000
  -0.25006000  7.48073000  4.40572000
   4.48109000 -0.00077000  5.95296000
   3.01268000  5.67666000 -3.77053000
   2.56892000  5.38757000  5.50667000
   0.63631000  2.35327000  7.60299000
  -1.30285000  5.41595000  9.65257000
  -0.76460000  7.76960000 -1.67307000
  -2.69672000 10.80529000  0.42288000
   1.95995000  7.74152000  1.47517000
   0.49656000  5.26709000  7.14911000
   4.88121000  3.55189000  6.39973000
   2.91089000  4.33811000  8.24506000
   3.75981000  7.88750000 -1.02543000
   1.54842000  9.60598000 -0.77652000
  -0.42242000  8.81962000  1.06476000
  -1.31372000  6.53628000  6.78962000
   3.04667000  2.37514000  5.88329000
   1.40381000  4.24510000  9.89971000
   1.94885000  6.61955000 -1.38581000
  -0.28673000 10.78150000 -1.29450000
  -1.92835000  8.91232000  2.72026000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   35954
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   35853
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   35920
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   35921
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   35945
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   35879
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   35879
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   35946

 maximum and minimum number of plane-waves per node :      3611     3568

 maximum number of plane-waves:     35954
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   28   IZMAX=   28
   IXMIN=  -12   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to  50
 NGY is ok and might be reduce to 114
 NGZ is ok and might be reduce to 114

 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   113348. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19753. kBytes
   fftplans  :       4140. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      47913. kBytes
 
     INWAV:  cpu time    6.6073: real time    6.6097
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 57   NGZ = 57
  (NGX  =100   NGY  =240   NGZ  =240)
  gives a total of  81225 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          450 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.161
 Maximum number of real-space cells 4x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0035: real time    0.0056


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


    POTLOK:  cpu time    0.1682: real time    0.1755
    SETDIJ:  cpu time    0.0274: real time    0.0337
    TRIAL :  cpu time    5.4367: real time    5.5010
    CORREC:  cpu time    1.8009: real time    1.8038
    CHARGE:  cpu time    0.2918: real time    0.2927
    --------------------------------------------
      LOOP:  cpu time    7.7440: real time    7.8271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4101129E+03  (-0.4458196E-09)
 number of electron     258.0000046 magnetization      24.0000002
 augmentation part       39.5670281 magnetization      16.7510577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       279.05674230
  Ewald energy   TEWEN  =     13898.13929910
  -Hartree energ DENC   =    -27754.31653418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       893.10660375
  PAW double counting   =     23231.63025818   -23342.81592071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2569.72844441
  atomic energy  EATOM  =     14954.81510640
  ---------------------------------------------------
  free energy    TOTEN  =      -410.11288958 eV

  energy without entropy =     -410.11288958  energy(sigma->0) =     -410.11288958


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




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


    POTLOK:  cpu time    0.1629: real time    0.1630
    SETDIJ:  cpu time    0.0123: real time    0.0123
    TRIAL :  cpu time    5.3965: real time    5.4023
    CORREC:  cpu time    1.7269: real time    1.7289
    CHARGE:  cpu time    0.2929: real time    0.2930
    --------------------------------------------
      LOOP:  cpu time    7.5925: real time    7.6007

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1793524E-08  (-0.3946248E-09)
 number of electron     258.0000046 magnetization      24.0000002
 augmentation part       39.5670289 magnetization      16.7510573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       279.05674230
  Ewald energy   TEWEN  =     13898.13929910
  -Hartree energ DENC   =    -27754.31651140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       893.10660122
  PAW double counting   =     23231.63106593   -23342.81672836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2569.72846475
  atomic energy  EATOM  =     14954.81510640
  ---------------------------------------------------
  free energy    TOTEN  =      -410.11288957 eV

  energy without entropy =     -410.11288957  energy(sigma->0) =     -410.11288957


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


  average scaling for gradient   1.1006


 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 -51.4858       2 -51.4875       3 -51.4883       4 -51.4877       5 -51.4885
       6 -51.4859       7 -39.3576       8 -39.3590       9 -39.3595      10 -39.4539
      11 -39.4557      12 -39.4559      13 -57.8621      14 -57.8635      15 -57.8641
      16 -57.8638      17 -57.8640      18 -57.8623      19 -55.9307      20 -55.9324
      21 -55.9327      22 -56.4925      23 -56.4941      24 -56.4943      25 -56.4943
      26 -56.4940      27 -56.4925      28 -59.3865      29 -59.3870      30 -59.3884
      31 -59.3874      32 -59.3886      33 -59.3868      34 -56.5057      35 -56.5066
      36 -56.5069      37 -77.8191      38 -77.8217      39 -77.8232      40 -77.8220
      41 -77.8234      42 -77.8195      43 -78.6277      44 -78.6273      45 -78.6284
      46 -78.6278      47 -78.6293      48 -78.6284      49 -78.0340      50 -78.0338
      51 -78.0361      52 -78.0340      53 -78.0361      54 -78.0341
 
 
 
 E-fermi :  -1.2449     XC(G=0):  -4.7240     alpha+bet : -3.6353


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9072      1.00000
      2     -24.9060      1.00000
      3     -24.7703      1.00000
      4     -24.7635      1.00000
      5     -24.7488      1.00000
      6     -24.7477      1.00000
      7     -22.9360      1.00000
      8     -22.9302      1.00000
      9     -22.9289      1.00000
     10     -22.8530      1.00000
     11     -22.8397      1.00000
     12     -22.8357      1.00000
     13     -22.4589      1.00000
     14     -22.4438      1.00000
     15     -22.4400      1.00000
     16     -22.4380      1.00000
     17     -22.4226      1.00000
     18     -22.4223      1.00000
     19     -18.5461      1.00000
     20     -18.5412      1.00000
     21     -18.5212      1.00000
     22     -16.2885      1.00000
     23     -16.2707      1.00000
     24     -16.2134      1.00000
     25     -15.9906      1.00000
     26     -15.9757      1.00000
     27     -15.9747      1.00000
     28     -13.4601      1.00000
     29     -13.4115      1.00000
     30     -13.2741      1.00000
     31     -13.0482      1.00000
     32     -12.9862      1.00000
     33     -12.9856      1.00000
     34     -12.1129      1.00000
     35     -12.1098      1.00000
     36     -12.0543      1.00000
     37     -11.7507      1.00000
     38     -11.6888      1.00000
     39     -11.5867      1.00000
     40     -10.9288      1.00000
     41     -10.8566      1.00000
     42     -10.8214      1.00000
     43     -10.3029      1.00000
     44     -10.2749      1.00000
     45     -10.2473      1.00000
     46     -10.0745      1.00000
     47     -10.0195      1.00000
     48     -10.0124      1.00000
     49      -9.7296      1.00000
     50      -9.7274      1.00000
     51      -9.6575      1.00000
     52      -9.3528      1.00000
     53      -9.3388      1.00000
     54      -9.2329      1.00000
     55      -9.1423      1.00000
     56      -9.0642      1.00000
     57      -9.0585      1.00000
     58      -8.9634      1.00000
     59      -8.9533      1.00000
     60      -8.9318      1.00000
     61      -8.7514      1.00000
     62      -8.5307      1.00000
     63      -8.4968      1.00000
     64      -8.1872      1.00000
     65      -8.0037      1.00000
     66      -7.9988      1.00000
     67      -7.8390      1.00000
     68      -7.8102      1.00000
     69      -7.7937      1.00000
     70      -7.7042      1.00000
     71      -7.7034      1.00000
     72      -7.7001      1.00000
     73      -7.2551      1.00000
     74      -7.2362      1.00000
     75      -7.2099      1.00000
     76      -6.9796      1.00000
     77      -6.9146      1.00000
     78      -6.9011      1.00000
     79      -6.8863      1.00000
     80      -6.8482      1.00000
     81      -6.8393      1.00000
     82      -6.4242      1.00000
     83      -6.4127      1.00000
     84      -6.4052      1.00000
     85      -6.2506      1.00000
     86      -6.2334      1.00000
     87      -6.1480      1.00000
     88      -6.0520      1.00000
     89      -5.8300      1.00000
     90      -5.8242      1.00000
     91      -5.6786      1.00000
     92      -5.6774      1.00000
     93      -5.5634      1.00000
     94      -5.5476      1.00000
     95      -5.5154      1.00000
     96      -5.4197      1.00000
     97      -5.3403      1.00000
     98      -5.2597      1.00000
     99      -5.2474      1.00000
    100      -4.9972      1.00000
    101      -4.9878      1.00000
    102      -4.8516      1.00000
    103      -4.7169      1.00000
    104      -4.6710      1.00000
    105      -4.6598      1.00000
    106      -4.5753      1.00000
    107      -4.4612      1.00000
    108      -4.4450      1.00000
    109      -4.4143      1.00000
    110      -4.2772      1.00000
    111      -4.2699      1.00000
    112      -4.2260      1.00000
    113      -4.2208      1.00000
    114      -4.1301      1.00000
    115      -4.1120      1.00000
    116      -4.0655      1.00000
    117      -4.0447      1.00000
    118      -3.8280      1.00000
    119      -3.8140      1.00000
    120      -3.5400      1.00000
    121      -3.5301      1.00000
    122      -3.5125      1.00000
    123      -3.4953      1.00000
    124      -3.4788      1.00000
    125      -3.3463      1.00000
    126      -3.3273      1.00000
    127      -3.2996      1.00000
    128      -3.2607      1.00000
    129      -3.2503      1.00000
    130      -3.0657      1.00000
    131      -3.0570      1.00000
    132      -3.0389      1.00000
    133      -2.9887      1.00000
    134      -2.8172      1.00000
    135      -2.7868      1.00000
    136      -2.3566      1.00000
    137      -2.3245      1.00000
    138      -2.3056      1.00000
    139      -2.2277      1.00000
    140      -2.1968      1.00000
    141      -2.1966      1.00000
    142       0.3455      0.00000
    143       0.3587      0.00000
    144       0.3685      0.00000
    145       0.5154      0.00000
    146       0.5258      0.00000
    147       0.5297      0.00000
    148       1.6613      0.00000
    149       1.7222      0.00000
    150       2.0722      0.00000
    151       2.1546      0.00000
    152       2.1585      0.00000
    153       2.2704      0.00000
    154       2.4959      0.00000
    155       2.5452      0.00000
    156       2.5979      0.00000
    157       3.2207      0.00000
    158       3.4382      0.00000
    159       3.4427      0.00000
    160       3.5982      0.00000
    161       3.6252      0.00000
    162       3.6438      0.00000
    163       3.6987      0.00000
    164       3.9392      0.00000
    165       4.0024      0.00000
    166       4.3495      0.00000
    167       4.3937      0.00000
    168       4.4492      0.00000
    169       4.4574      0.00000
    170       4.8575      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8645      1.00000
      2     -24.8634      1.00000
      3     -24.8105      1.00000
      4     -24.8041      1.00000
      5     -24.7426      1.00000
      6     -24.7413      1.00000
      7     -22.9745      1.00000
      8     -22.9582      1.00000
      9     -22.9493      1.00000
     10     -22.8983      1.00000
     11     -22.8545      1.00000
     12     -22.8443      1.00000
     13     -22.4473      1.00000
     14     -22.4317      1.00000
     15     -22.4277      1.00000
     16     -22.4252      1.00000
     17     -22.3793      1.00000
     18     -22.3768      1.00000
     19     -18.5314      1.00000
     20     -18.5276      1.00000
     21     -18.5203      1.00000
     22     -16.2563      1.00000
     23     -16.2470      1.00000
     24     -16.2257      1.00000
     25     -16.0179      1.00000
     26     -15.9971      1.00000
     27     -15.9918      1.00000
     28     -13.3987      1.00000
     29     -13.3737      1.00000
     30     -13.3278      1.00000
     31     -13.1161      1.00000
     32     -13.0154      1.00000
     33     -12.9988      1.00000
     34     -12.1037      1.00000
     35     -12.1023      1.00000
     36     -12.0801      1.00000
     37     -11.6985      1.00000
     38     -11.6834      1.00000
     39     -11.6438      1.00000
     40     -10.8500      1.00000
     41     -10.8195      1.00000
     42     -10.8003      1.00000
     43     -10.3442      1.00000
     44     -10.3278      1.00000
     45     -10.3215      1.00000
     46     -10.1842      1.00000
     47     -10.0473      1.00000
     48      -9.9595      1.00000
     49      -9.6953      1.00000
     50      -9.6931      1.00000
     51      -9.6486      1.00000
     52      -9.3772      1.00000
     53      -9.3670      1.00000
     54      -9.2893      1.00000
     55      -9.1359      1.00000
     56      -9.1327      1.00000
     57      -8.9423      1.00000
     58      -8.8550      1.00000
     59      -8.8411      1.00000
     60      -8.8058      1.00000
     61      -8.6118      1.00000
     62      -8.5837      1.00000
     63      -8.5669      1.00000
     64      -8.3058      1.00000
     65      -8.0457      1.00000
     66      -8.0128      1.00000
     67      -7.9704      1.00000
     68      -7.9087      1.00000
     69      -7.8657      1.00000
     70      -7.7348      1.00000
     71      -7.7074      1.00000
     72      -7.6289      1.00000
     73      -7.2246      1.00000
     74      -7.1991      1.00000
     75      -7.0988      1.00000
     76      -7.0247      1.00000
     77      -6.9225      1.00000
     78      -6.9052      1.00000
     79      -6.7892      1.00000
     80      -6.7740      1.00000
     81      -6.7685      1.00000
     82      -6.4945      1.00000
     83      -6.4683      1.00000
     84      -6.4637      1.00000
     85      -6.1079      1.00000
     86      -6.0757      1.00000
     87      -6.0049      1.00000
     88      -5.9491      1.00000
     89      -5.9161      1.00000
     90      -5.9153      1.00000
     91      -5.7555      1.00000
     92      -5.7358      1.00000
     93      -5.6170      1.00000
     94      -5.4812      1.00000
     95      -5.4685      1.00000
     96      -5.3520      1.00000
     97      -5.3498      1.00000
     98      -5.3210      1.00000
     99      -5.2330      1.00000
    100      -4.9981      1.00000
    101      -4.9408      1.00000
    102      -4.7349      1.00000
    103      -4.6832      1.00000
    104      -4.6312      1.00000
    105      -4.6279      1.00000
    106      -4.5541      1.00000
    107      -4.5143      1.00000
    108      -4.5067      1.00000
    109      -4.4564      1.00000
    110      -4.4338      1.00000
    111      -4.4314      1.00000
    112      -4.2812      1.00000
    113      -4.2796      1.00000
    114      -4.0867      1.00000
    115      -4.0784      1.00000
    116      -4.0524      1.00000
    117      -4.0482      1.00000
    118      -3.7226      1.00000
    119      -3.7187      1.00000
    120      -3.6572      1.00000
    121      -3.5843      1.00000
    122      -3.5651      1.00000
    123      -3.5473      1.00000
    124      -3.3900      1.00000
    125      -3.3453      1.00000
    126      -3.3412      1.00000
    127      -3.3278      1.00000
    128      -3.1935      1.00000
    129      -3.1730      1.00000
    130      -3.0693      1.00000
    131      -3.0676      1.00000
    132      -2.9410      1.00000
    133      -2.9091      1.00000
    134      -2.8137      1.00000
    135      -2.8084      1.00000
    136      -2.4759      1.00000
    137      -2.4669      1.00000
    138      -2.4078      1.00000
    139      -2.3975      1.00000
    140      -2.2228      1.00000
    141      -2.1945      1.00000
    142       0.2898      0.00000
    143       0.2961      0.00000
    144       0.2975      0.00000
    145       0.6106      0.00000
    146       0.6419      0.00000
    147       0.6571      0.00000
    148       1.9397      0.00000
    149       1.9866      0.00000
    150       2.0864      0.00000
    151       2.2689      0.00000
    152       2.2710      0.00000
    153       2.2907      0.00000
    154       2.5017      0.00000
    155       2.7262      0.00000
    156       2.7617      0.00000
    157       2.9891      0.00000
    158       3.4097      0.00000
    159       3.4697      0.00000
    160       3.5094      0.00000
    161       3.5267      0.00000
    162       3.5450      0.00000
    163       3.7938      0.00000
    164       3.8625      0.00000
    165       3.9223      0.00000
    166       3.9561      0.00000
    167       4.0879      0.00000
    168       4.1693      0.00000
    169       4.1777      0.00000
    170       4.6467      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8665      1.00000
      2     -24.8613      1.00000
      3     -24.8084      1.00000
      4     -24.8063      1.00000
      5     -24.7437      1.00000
      6     -24.7400      1.00000
      7     -22.9732      1.00000
      8     -22.9662      1.00000
      9     -22.9398      1.00000
     10     -22.8978      1.00000
     11     -22.8663      1.00000
     12     -22.8359      1.00000
     13     -22.4422      1.00000
     14     -22.4406      1.00000
     15     -22.4304      1.00000
     16     -22.4179      1.00000
     17     -22.3822      1.00000
     18     -22.3749      1.00000
     19     -18.5363      1.00000
     20     -18.5229      1.00000
     21     -18.5201      1.00000
     22     -16.2747      1.00000
     23     -16.2316      1.00000
     24     -16.2217      1.00000
     25     -16.0090      1.00000
     26     -16.0078      1.00000
     27     -15.9908      1.00000
     28     -13.4630      1.00000
     29     -13.3530      1.00000
     30     -13.2858      1.00000
     31     -13.0653      1.00000
     32     -13.0530      1.00000
     33     -12.9996      1.00000
     34     -12.1017      1.00000
     35     -12.0957      1.00000
     36     -12.0901      1.00000
     37     -11.8086      1.00000
     38     -11.6660      1.00000
     39     -11.5686      1.00000
     40     -10.8600      1.00000
     41     -10.8209      1.00000
     42     -10.7360      1.00000
     43     -10.3507      1.00000
     44     -10.3458      1.00000
     45     -10.3098      1.00000
     46     -10.2567      1.00000
     47     -10.0978      1.00000
     48      -9.8561      1.00000
     49      -9.6790      1.00000
     50      -9.6734      1.00000
     51      -9.6531      1.00000
     52      -9.4092      1.00000
     53      -9.3602      1.00000
     54      -9.3268      1.00000
     55      -9.1390      1.00000
     56      -9.1223      1.00000
     57      -8.9122      1.00000
     58      -8.9118      1.00000
     59      -8.8459      1.00000
     60      -8.7148      1.00000
     61      -8.7115      1.00000
     62      -8.6093      1.00000
     63      -8.5078      1.00000
     64      -8.1837      1.00000
     65      -8.1725      1.00000
     66      -7.9929      1.00000
     67      -7.9707      1.00000
     68      -7.9465      1.00000
     69      -7.8199      1.00000
     70      -7.7667      1.00000
     71      -7.6739      1.00000
     72      -7.6200      1.00000
     73      -7.2617      1.00000
     74      -7.1725      1.00000
     75      -7.1201      1.00000
     76      -6.9854      1.00000
     77      -6.9621      1.00000
     78      -6.9124      1.00000
     79      -6.7842      1.00000
     80      -6.7706      1.00000
     81      -6.7305      1.00000
     82      -6.4989      1.00000
     83      -6.4805      1.00000
     84      -6.4686      1.00000
     85      -6.1597      1.00000
     86      -6.0719      1.00000
     87      -5.9724      1.00000
     88      -5.9688      1.00000
     89      -5.9123      1.00000
     90      -5.8959      1.00000
     91      -5.7797      1.00000
     92      -5.7227      1.00000
     93      -5.5305      1.00000
     94      -5.5246      1.00000
     95      -5.4537      1.00000
     96      -5.3770      1.00000
     97      -5.3482      1.00000
     98      -5.2782      1.00000
     99      -5.2730      1.00000
    100      -5.0641      1.00000
    101      -4.8897      1.00000
    102      -4.7136      1.00000
    103      -4.7004      1.00000
    104      -4.6574      1.00000
    105      -4.6262      1.00000
    106      -4.5289      1.00000
    107      -4.4921      1.00000
    108      -4.4916      1.00000
    109      -4.4652      1.00000
    110      -4.4510      1.00000
    111      -4.4295      1.00000
    112      -4.2838      1.00000
    113      -4.2805      1.00000
    114      -4.1385      1.00000
    115      -4.0922      1.00000
    116      -4.0331      1.00000
    117      -4.0029      1.00000
    118      -3.7329      1.00000
    119      -3.7113      1.00000
    120      -3.6716      1.00000
    121      -3.6473      1.00000
    122      -3.5476      1.00000
    123      -3.5179      1.00000
    124      -3.3748      1.00000
    125      -3.3693      1.00000
    126      -3.2989      1.00000
    127      -3.2941      1.00000
    128      -3.2385      1.00000
    129      -3.1645      1.00000
    130      -3.0654      1.00000
    131      -3.0593      1.00000
    132      -2.9324      1.00000
    133      -2.9275      1.00000
    134      -2.8264      1.00000
    135      -2.8228      1.00000
    136      -2.5068      1.00000
    137      -2.4752      1.00000
    138      -2.3843      1.00000
    139      -2.3604      1.00000
    140      -2.2530      1.00000
    141      -2.1702      1.00000
    142       0.2786      0.00000
    143       0.2892      0.00000
    144       0.3123      0.00000
    145       0.6041      0.00000
    146       0.6336      0.00000
    147       0.6751      0.00000
    148       1.8217      0.00000
    149       2.0782      0.00000
    150       2.2442      0.00000
    151       2.2578      0.00000
    152       2.2638      0.00000
    153       2.3135      0.00000
    154       2.3661      0.00000
    155       2.6749      0.00000
    156       2.7971      0.00000
    157       3.1787      0.00000
    158       3.1829      0.00000
    159       3.4146      0.00000
    160       3.4650      0.00000
    161       3.4854      0.00000
    162       3.5616      0.00000
    163       3.6760      0.00000
    164       3.8364      0.00000
    165       3.9909      0.00000
    166       4.0849      0.00000
    167       4.1265      0.00000
    168       4.3183      0.00000
    169       4.4988      0.00000
    170       4.6825      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9083      1.00000
      2     -24.9048      1.00000
      3     -24.7681      1.00000
      4     -24.7659      1.00000
      5     -24.7511      1.00000
      6     -24.7452      1.00000
      7     -22.9427      1.00000
      8     -22.9359      1.00000
      9     -22.9089      1.00000
     10     -22.8629      1.00000
     11     -22.8514      1.00000
     12     -22.8216      1.00000
     13     -22.4559      1.00000
     14     -22.4521      1.00000
     15     -22.4383      1.00000
     16     -22.4295      1.00000
     17     -22.4288      1.00000
     18     -22.4210      1.00000
     19     -18.5523      1.00000
     20     -18.5327      1.00000
     21     -18.5235      1.00000
     22     -16.3071      1.00000
     23     -16.2461      1.00000
     24     -16.2184      1.00000
     25     -15.9861      1.00000
     26     -15.9805      1.00000
     27     -15.9751      1.00000
     28     -13.5134      1.00000
     29     -13.3634      1.00000
     30     -13.2655      1.00000
     31     -13.0245      1.00000
     32     -13.0050      1.00000
     33     -12.9830      1.00000
     34     -12.1169      1.00000
     35     -12.1017      1.00000
     36     -12.0623      1.00000
     37     -11.8319      1.00000
     38     -11.6589      1.00000
     39     -11.5495      1.00000
     40     -10.9228      1.00000
     41     -10.8737      1.00000
     42     -10.7600      1.00000
     43     -10.3301      1.00000
     44     -10.3242      1.00000
     45     -10.2363      1.00000
     46     -10.1484      1.00000
     47     -10.0548      1.00000
     48      -9.8387      1.00000
     49      -9.7198      1.00000
     50      -9.7191      1.00000
     51      -9.6796      1.00000
     52      -9.3898      1.00000
     53      -9.3459      1.00000
     54      -9.2645      1.00000
     55      -9.1168      1.00000
     56      -9.0544      1.00000
     57      -9.0330      1.00000
     58      -9.0107      1.00000
     59      -8.9620      1.00000
     60      -8.8512      1.00000
     61      -8.8183      1.00000
     62      -8.5593      1.00000
     63      -8.4631      1.00000
     64      -8.1513      1.00000
     65      -8.0735      1.00000
     66      -7.9487      1.00000
     67      -7.8676      1.00000
     68      -7.7797      1.00000
     69      -7.7629      1.00000
     70      -7.7114      1.00000
     71      -7.7100      1.00000
     72      -7.6984      1.00000
     73      -7.2849      1.00000
     74      -7.2474      1.00000
     75      -7.2113      1.00000
     76      -6.9632      1.00000
     77      -6.9206      1.00000
     78      -6.8974      1.00000
     79      -6.8609      1.00000
     80      -6.8587      1.00000
     81      -6.8335      1.00000
     82      -6.4606      1.00000
     83      -6.4285      1.00000
     84      -6.3848      1.00000
     85      -6.2944      1.00000
     86      -6.2004      1.00000
     87      -6.0988      1.00000
     88      -6.0869      1.00000
     89      -5.8275      1.00000
     90      -5.8023      1.00000
     91      -5.6838      1.00000
     92      -5.6606      1.00000
     93      -5.6566      1.00000
     94      -5.5272      1.00000
     95      -5.4179      1.00000
     96      -5.3956      1.00000
     97      -5.3518      1.00000
     98      -5.3422      1.00000
     99      -5.2249      1.00000
    100      -5.0155      1.00000
    101      -4.9648      1.00000
    102      -4.8031      1.00000
    103      -4.7637      1.00000
    104      -4.6882      1.00000
    105      -4.6589      1.00000
    106      -4.5301      1.00000
    107      -4.5114      1.00000
    108      -4.4410      1.00000
    109      -4.4111      1.00000
    110      -4.2825      1.00000
    111      -4.2551      1.00000
    112      -4.2513      1.00000
    113      -4.2028      1.00000
    114      -4.1361      1.00000
    115      -4.1159      1.00000
    116      -4.0699      1.00000
    117      -4.0186      1.00000
    118      -3.8442      1.00000
    119      -3.8020      1.00000
    120      -3.5888      1.00000
    121      -3.5275      1.00000
    122      -3.4873      1.00000
    123      -3.4709      1.00000
    124      -3.4151      1.00000
    125      -3.4026      1.00000
    126      -3.3259      1.00000
    127      -3.2927      1.00000
    128      -3.2684      1.00000
    129      -3.2430      1.00000
    130      -3.1207      1.00000
    131      -3.0711      1.00000
    132      -3.0296      1.00000
    133      -2.9603      1.00000
    134      -2.8407      1.00000
    135      -2.7496      1.00000
    136      -2.4056      1.00000
    137      -2.3298      1.00000
    138      -2.2359      1.00000
    139      -2.2357      1.00000
    140      -2.2019      1.00000
    141      -2.2009      1.00000
    142       0.3346      0.00000
    143       0.3521      0.00000
    144       0.3799      0.00000
    145       0.5058      0.00000
    146       0.5214      0.00000
    147       0.5502      0.00000
    148       1.5947      0.00000
    149       1.7857      0.00000
    150       2.1405      0.00000
    151       2.1538      0.00000
    152       2.1595      0.00000
    153       2.3093      0.00000
    154       2.3779      0.00000
    155       2.4885      0.00000
    156       2.6495      0.00000
    157       3.2906      0.00000
    158       3.3245      0.00000
    159       3.4266      0.00000
    160       3.5610      0.00000
    161       3.6402      0.00000
    162       3.6528      0.00000
    163       3.7680      0.00000
    164       3.9486      0.00000
    165       4.0281      0.00000
    166       4.2805      0.00000
    167       4.4249      0.00000
    168       4.4733      0.00000
    169       4.7533      0.00000
    170       4.9911      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9090      1.00000
      2     -24.9041      1.00000
      3     -24.7685      1.00000
      4     -24.7660      1.00000
      5     -24.7499      1.00000
      6     -24.7459      1.00000
      7     -22.9445      1.00000
      8     -22.9308      1.00000
      9     -22.9139      1.00000
     10     -22.8651      1.00000
     11     -22.8442      1.00000
     12     -22.8251      1.00000
     13     -22.4557      1.00000
     14     -22.4513      1.00000
     15     -22.4408      1.00000
     16     -22.4294      1.00000
     17     -22.4269      1.00000
     18     -22.4217      1.00000
     19     -18.5569      1.00000
     20     -18.5273      1.00000
     21     -18.5241      1.00000
     22     -16.3204      1.00000
     23     -16.2322      1.00000
     24     -16.2183      1.00000
     25     -15.9857      1.00000
     26     -15.9809      1.00000
     27     -15.9753      1.00000
     28     -13.5425      1.00000
     29     -13.3235      1.00000
     30     -13.2684      1.00000
     31     -13.0253      1.00000
     32     -13.0046      1.00000
     33     -12.9875      1.00000
     34     -12.1173      1.00000
     35     -12.0896      1.00000
     36     -12.0616      1.00000
     37     -11.8795      1.00000
     38     -11.6219      1.00000
     39     -11.5612      1.00000
     40     -10.9163      1.00000
     41     -10.8898      1.00000
     42     -10.7313      1.00000
     43     -10.3380      1.00000
     44     -10.3161      1.00000
     45     -10.2191      1.00000
     46     -10.1822      1.00000
     47     -10.0130      1.00000
     48      -9.8636      1.00000
     49      -9.7401      1.00000
     50      -9.7240      1.00000
     51      -9.6763      1.00000
     52      -9.4232      1.00000
     53      -9.3287      1.00000
     54      -9.2627      1.00000
     55      -9.1153      1.00000
     56      -9.0601      1.00000
     57      -9.0214      1.00000
     58      -9.0025      1.00000
     59      -8.9735      1.00000
     60      -8.8391      1.00000
     61      -8.7938      1.00000
     62      -8.5905      1.00000
     63      -8.4468      1.00000
     64      -8.1502      1.00000
     65      -8.0573      1.00000
     66      -7.9698      1.00000
     67      -7.8544      1.00000
     68      -7.7938      1.00000
     69      -7.7667      1.00000
     70      -7.7122      1.00000
     71      -7.7099      1.00000
     72      -7.6955      1.00000
     73      -7.2860      1.00000
     74      -7.2529      1.00000
     75      -7.1919      1.00000
     76      -6.9532      1.00000
     77      -6.9317      1.00000
     78      -6.9029      1.00000
     79      -6.8624      1.00000
     80      -6.8555      1.00000
     81      -6.8349      1.00000
     82      -6.4639      1.00000
     83      -6.4161      1.00000
     84      -6.3881      1.00000
     85      -6.2944      1.00000
     86      -6.2334      1.00000
     87      -6.0930      1.00000
     88      -6.0743      1.00000
     89      -5.8341      1.00000
     90      -5.7986      1.00000
     91      -5.6815      1.00000
     92      -5.6597      1.00000
     93      -5.6448      1.00000
     94      -5.5639      1.00000
     95      -5.4053      1.00000
     96      -5.3850      1.00000
     97      -5.3468      1.00000
     98      -5.3193      1.00000
     99      -5.2372      1.00000
    100      -5.0158      1.00000
    101      -4.9815      1.00000
    102      -4.8012      1.00000
    103      -4.7545      1.00000
    104      -4.6905      1.00000
    105      -4.6428      1.00000
    106      -4.5420      1.00000
    107      -4.5204      1.00000
    108      -4.4257      1.00000
    109      -4.4102      1.00000
    110      -4.2940      1.00000
    111      -4.2539      1.00000
    112      -4.2447      1.00000
    113      -4.2118      1.00000
    114      -4.1373      1.00000
    115      -4.1170      1.00000
    116      -4.0874      1.00000
    117      -4.0058      1.00000
    118      -3.8454      1.00000
    119      -3.7826      1.00000
    120      -3.5833      1.00000
    121      -3.5435      1.00000
    122      -3.4776      1.00000
    123      -3.4680      1.00000
    124      -3.4385      1.00000
    125      -3.4090      1.00000
    126      -3.3120      1.00000
    127      -3.2991      1.00000
    128      -3.2720      1.00000
    129      -3.2373      1.00000
    130      -3.1141      1.00000
    131      -3.0756      1.00000
    132      -3.0070      1.00000
    133      -2.9672      1.00000
    134      -2.8657      1.00000
    135      -2.7355      1.00000
    136      -2.4190      1.00000
    137      -2.3059      1.00000
    138      -2.2472      1.00000
    139      -2.2364      1.00000
    140      -2.2009      1.00000
    141      -2.1988      1.00000
    142       0.3323      0.00000
    143       0.3444      0.00000
    144       0.3857      0.00000
    145       0.5026      0.00000
    146       0.5296      0.00000
    147       0.5491      0.00000
    148       1.5592      0.00000
    149       1.8445      0.00000
    150       2.1372      0.00000
    151       2.1489      0.00000
    152       2.1639      0.00000
    153       2.3279      0.00000
    154       2.3608      0.00000
    155       2.4989      0.00000
    156       2.6117      0.00000
    157       3.2567      0.00000
    158       3.3382      0.00000
    159       3.4198      0.00000
    160       3.5269      0.00000
    161       3.6090      0.00000
    162       3.6704      0.00000
    163       3.7940      0.00000
    164       3.9523      0.00000
    165       4.0066      0.00000
    166       4.2907      0.00000
    167       4.4787      0.00000
    168       4.5216      0.00000
    169       4.8075      0.00000
    170       4.8611      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8658      1.00000
      2     -24.8621      1.00000
      3     -24.8085      1.00000
      4     -24.8060      1.00000
      5     -24.7446      1.00000
      6     -24.7393      1.00000
      7     -22.9745      1.00000
      8     -22.9687      1.00000
      9     -22.9310      1.00000
     10     -22.8988      1.00000
     11     -22.8748      1.00000
     12     -22.8312      1.00000
     13     -22.4440      1.00000
     14     -22.4410      1.00000
     15     -22.4263      1.00000
     16     -22.4190      1.00000
     17     -22.3840      1.00000
     18     -22.3737      1.00000
     19     -18.5343      1.00000
     20     -18.5244      1.00000
     21     -18.5205      1.00000
     22     -16.2695      1.00000
     23     -16.2386      1.00000
     24     -16.2217      1.00000
     25     -16.0113      1.00000
     26     -16.0071      1.00000
     27     -15.9869      1.00000
     28     -13.4589      1.00000
     29     -13.3854      1.00000
     30     -13.2749      1.00000
     31     -13.0589      1.00000
     32     -13.0464      1.00000
     33     -12.9864      1.00000
     34     -12.1069      1.00000
     35     -12.1035      1.00000
     36     -12.0905      1.00000
     37     -11.7929      1.00000
     38     -11.6980      1.00000
     39     -11.5460      1.00000
     40     -10.8694      1.00000
     41     -10.8061      1.00000
     42     -10.7424      1.00000
     43     -10.3553      1.00000
     44     -10.3447      1.00000
     45     -10.3147      1.00000
     46     -10.2441      1.00000
     47     -10.1512      1.00000
     48      -9.8018      1.00000
     49      -9.6792      1.00000
     50      -9.6748      1.00000
     51      -9.6511      1.00000
     52      -9.4264      1.00000
     53      -9.3454      1.00000
     54      -9.3080      1.00000
     55      -9.1341      1.00000
     56      -9.1095      1.00000
     57      -8.9362      1.00000
     58      -8.9197      1.00000
     59      -8.8302      1.00000
     60      -8.7415      1.00000
     61      -8.7101      1.00000
     62      -8.5808      1.00000
     63      -8.5177      1.00000
     64      -8.2387      1.00000
     65      -8.1893      1.00000
     66      -7.9749      1.00000
     67      -7.9690      1.00000
     68      -7.9577      1.00000
     69      -7.7839      1.00000
     70      -7.7705      1.00000
     71      -7.6492      1.00000
     72      -7.6168      1.00000
     73      -7.2797      1.00000
     74      -7.1548      1.00000
     75      -7.1262      1.00000
     76      -6.9868      1.00000
     77      -6.9703      1.00000
     78      -6.9068      1.00000
     79      -6.7891      1.00000
     80      -6.7652      1.00000
     81      -6.7369      1.00000
     82      -6.4983      1.00000
     83      -6.4861      1.00000
     84      -6.4686      1.00000
     85      -6.1749      1.00000
     86      -6.0416      1.00000
     87      -5.9804      1.00000
     88      -5.9675      1.00000
     89      -5.9088      1.00000
     90      -5.8989      1.00000
     91      -5.7863      1.00000
     92      -5.6940      1.00000
     93      -5.5602      1.00000
     94      -5.5319      1.00000
     95      -5.4411      1.00000
     96      -5.3756      1.00000
     97      -5.3553      1.00000
     98      -5.2733      1.00000
     99      -5.2543      1.00000
    100      -5.1060      1.00000
    101      -4.8498      1.00000
    102      -4.7202      1.00000
    103      -4.7040      1.00000
    104      -4.6509      1.00000
    105      -4.6263      1.00000
    106      -4.5394      1.00000
    107      -4.5046      1.00000
    108      -4.4903      1.00000
    109      -4.4633      1.00000
    110      -4.4445      1.00000
    111      -4.4284      1.00000
    112      -4.2830      1.00000
    113      -4.2779      1.00000
    114      -4.1448      1.00000
    115      -4.1175      1.00000
    116      -4.0184      1.00000
    117      -3.9908      1.00000
    118      -3.7341      1.00000
    119      -3.7160      1.00000
    120      -3.6711      1.00000
    121      -3.6269      1.00000
    122      -3.5609      1.00000
    123      -3.5149      1.00000
    124      -3.3863      1.00000
    125      -3.3778      1.00000
    126      -3.2934      1.00000
    127      -3.2827      1.00000
    128      -3.2474      1.00000
    129      -3.1434      1.00000
    130      -3.0706      1.00000
    131      -3.0621      1.00000
    132      -2.9343      1.00000
    133      -2.9281      1.00000
    134      -2.8201      1.00000
    135      -2.8112      1.00000
    136      -2.5319      1.00000
    137      -2.5022      1.00000
    138      -2.3799      1.00000
    139      -2.3301      1.00000
    140      -2.2700      1.00000
    141      -2.1555      1.00000
    142       0.2777      0.00000
    143       0.2949      0.00000
    144       0.3093      0.00000
    145       0.6057      0.00000
    146       0.6237      0.00000
    147       0.6819      0.00000
    148       1.8488      0.00000
    149       2.0186      0.00000
    150       2.2472      0.00000
    151       2.2650      0.00000
    152       2.2665      0.00000
    153       2.3159      0.00000
    154       2.3953      0.00000
    155       2.6381      0.00000
    156       2.8133      0.00000
    157       3.1390      0.00000
    158       3.2236      0.00000
    159       3.4430      0.00000
    160       3.4751      0.00000
    161       3.5071      0.00000
    162       3.6160      0.00000
    163       3.6267      0.00000
    164       3.8396      0.00000
    165       3.9249      0.00000
    166       4.0028      0.00000
    167       4.1497      0.00000
    168       4.2569      0.00000
    169       4.5235      0.00000
    170       4.6027      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8658      1.00000
      2     -24.8621      1.00000
      3     -24.8085      1.00000
      4     -24.8060      1.00000
      5     -24.7446      1.00000
      6     -24.7393      1.00000
      7     -22.9744      1.00000
      8     -22.9688      1.00000
      9     -22.9310      1.00000
     10     -22.8988      1.00000
     11     -22.8749      1.00000
     12     -22.8312      1.00000
     13     -22.4441      1.00000
     14     -22.4409      1.00000
     15     -22.4264      1.00000
     16     -22.4190      1.00000
     17     -22.3840      1.00000
     18     -22.3737      1.00000
     19     -18.5344      1.00000
     20     -18.5242      1.00000
     21     -18.5207      1.00000
     22     -16.2695      1.00000
     23     -16.2383      1.00000
     24     -16.2219      1.00000
     25     -16.0112      1.00000
     26     -16.0072      1.00000
     27     -15.9869      1.00000
     28     -13.4589      1.00000
     29     -13.3853      1.00000
     30     -13.2750      1.00000
     31     -13.0588      1.00000
     32     -13.0465      1.00000
     33     -12.9864      1.00000
     34     -12.1070      1.00000
     35     -12.1033      1.00000
     36     -12.0907      1.00000
     37     -11.7929      1.00000
     38     -11.6980      1.00000
     39     -11.5460      1.00000
     40     -10.8694      1.00000
     41     -10.8062      1.00000
     42     -10.7424      1.00000
     43     -10.3554      1.00000
     44     -10.3447      1.00000
     45     -10.3147      1.00000
     46     -10.2440      1.00000
     47     -10.1513      1.00000
     48      -9.8017      1.00000
     49      -9.6792      1.00000
     50      -9.6748      1.00000
     51      -9.6512      1.00000
     52      -9.4264      1.00000
     53      -9.3454      1.00000
     54      -9.3080      1.00000
     55      -9.1341      1.00000
     56      -9.1095      1.00000
     57      -8.9361      1.00000
     58      -8.9197      1.00000
     59      -8.8302      1.00000
     60      -8.7415      1.00000
     61      -8.7101      1.00000
     62      -8.5808      1.00000
     63      -8.5177      1.00000
     64      -8.2387      1.00000
     65      -8.1893      1.00000
     66      -7.9749      1.00000
     67      -7.9690      1.00000
     68      -7.9578      1.00000
     69      -7.7839      1.00000
     70      -7.7704      1.00000
     71      -7.6492      1.00000
     72      -7.6168      1.00000
     73      -7.2797      1.00000
     74      -7.1548      1.00000
     75      -7.1262      1.00000
     76      -6.9869      1.00000
     77      -6.9703      1.00000
     78      -6.9068      1.00000
     79      -6.7890      1.00000
     80      -6.7651      1.00000
     81      -6.7370      1.00000
     82      -6.4983      1.00000
     83      -6.4861      1.00000
     84      -6.4686      1.00000
     85      -6.1749      1.00000
     86      -6.0416      1.00000
     87      -5.9804      1.00000
     88      -5.9675      1.00000
     89      -5.9088      1.00000
     90      -5.8989      1.00000
     91      -5.7864      1.00000
     92      -5.6939      1.00000
     93      -5.5602      1.00000
     94      -5.5320      1.00000
     95      -5.4411      1.00000
     96      -5.3756      1.00000
     97      -5.3553      1.00000
     98      -5.2733      1.00000
     99      -5.2543      1.00000
    100      -5.1060      1.00000
    101      -4.8498      1.00000
    102      -4.7203      1.00000
    103      -4.7039      1.00000
    104      -4.6510      1.00000
    105      -4.6263      1.00000
    106      -4.5394      1.00000
    107      -4.5046      1.00000
    108      -4.4903      1.00000
    109      -4.4632      1.00000
    110      -4.4445      1.00000
    111      -4.4284      1.00000
    112      -4.2830      1.00000
    113      -4.2779      1.00000
    114      -4.1448      1.00000
    115      -4.1176      1.00000
    116      -4.0184      1.00000
    117      -3.9908      1.00000
    118      -3.7341      1.00000
    119      -3.7161      1.00000
    120      -3.6712      1.00000
    121      -3.6268      1.00000
    122      -3.5608      1.00000
    123      -3.5150      1.00000
    124      -3.3863      1.00000
    125      -3.3778      1.00000
    126      -3.2933      1.00000
    127      -3.2827      1.00000
    128      -3.2474      1.00000
    129      -3.1434      1.00000
    130      -3.0706      1.00000
    131      -3.0621      1.00000
    132      -2.9343      1.00000
    133      -2.9281      1.00000
    134      -2.8201      1.00000
    135      -2.8112      1.00000
    136      -2.5319      1.00000
    137      -2.5022      1.00000
    138      -2.3799      1.00000
    139      -2.3301      1.00000
    140      -2.2700      1.00000
    141      -2.1555      1.00000
    142       0.2776      0.00000
    143       0.2950      0.00000
    144       0.3092      0.00000
    145       0.6056      0.00000
    146       0.6238      0.00000
    147       0.6819      0.00000
    148       1.8487      0.00000
    149       2.0187      0.00000
    150       2.2472      0.00000
    151       2.2648      0.00000
    152       2.2667      0.00000
    153       2.3159      0.00000
    154       2.3952      0.00000
    155       2.6381      0.00000
    156       2.8133      0.00000
    157       3.1391      0.00000
    158       3.2235      0.00000
    159       3.4431      0.00000
    160       3.4755      0.00000
    161       3.5095      0.00000
    162       3.6161      0.00000
    163       3.6300      0.00000
    164       3.8450      0.00000
    165       3.9288      0.00000
    166       4.0098      0.00000
    167       4.1687      0.00000
    168       4.2812      0.00000
    169       4.6040      0.00000
    170       4.6667      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9090      1.00000
      2     -24.9041      1.00000
      3     -24.7685      1.00000
      4     -24.7659      1.00000
      5     -24.7500      1.00000
      6     -24.7459      1.00000
      7     -22.9444      1.00000
      8     -22.9310      1.00000
      9     -22.9138      1.00000
     10     -22.8650      1.00000
     11     -22.8444      1.00000
     12     -22.8250      1.00000
     13     -22.4557      1.00000
     14     -22.4512      1.00000
     15     -22.4409      1.00000
     16     -22.4292      1.00000
     17     -22.4270      1.00000
     18     -22.4217      1.00000
     19     -18.5569      1.00000
     20     -18.5272      1.00000
     21     -18.5242      1.00000
     22     -16.3204      1.00000
     23     -16.2321      1.00000
     24     -16.2184      1.00000
     25     -15.9856      1.00000
     26     -15.9812      1.00000
     27     -15.9752      1.00000
     28     -13.5425      1.00000
     29     -13.3234      1.00000
     30     -13.2685      1.00000
     31     -13.0252      1.00000
     32     -13.0048      1.00000
     33     -12.9874      1.00000
     34     -12.1173      1.00000
     35     -12.0895      1.00000
     36     -12.0617      1.00000
     37     -11.8795      1.00000
     38     -11.6219      1.00000
     39     -11.5612      1.00000
     40     -10.9163      1.00000
     41     -10.8899      1.00000
     42     -10.7313      1.00000
     43     -10.3380      1.00000
     44     -10.3161      1.00000
     45     -10.2191      1.00000
     46     -10.1821      1.00000
     47     -10.0131      1.00000
     48      -9.8636      1.00000
     49      -9.7401      1.00000
     50      -9.7240      1.00000
     51      -9.6763      1.00000
     52      -9.4232      1.00000
     53      -9.3287      1.00000
     54      -9.2627      1.00000
     55      -9.1153      1.00000
     56      -9.0602      1.00000
     57      -9.0213      1.00000
     58      -9.0025      1.00000
     59      -8.9735      1.00000
     60      -8.8391      1.00000
     61      -8.7938      1.00000
     62      -8.5905      1.00000
     63      -8.4467      1.00000
     64      -8.1502      1.00000
     65      -8.0572      1.00000
     66      -7.9698      1.00000
     67      -7.8544      1.00000
     68      -7.7937      1.00000
     69      -7.7667      1.00000
     70      -7.7121      1.00000
     71      -7.7100      1.00000
     72      -7.6954      1.00000
     73      -7.2859      1.00000
     74      -7.2529      1.00000
     75      -7.1919      1.00000
     76      -6.9532      1.00000
     77      -6.9317      1.00000
     78      -6.9029      1.00000
     79      -6.8624      1.00000
     80      -6.8555      1.00000
     81      -6.8348      1.00000
     82      -6.4639      1.00000
     83      -6.4161      1.00000
     84      -6.3881      1.00000
     85      -6.2944      1.00000
     86      -6.2334      1.00000
     87      -6.0930      1.00000
     88      -6.0743      1.00000
     89      -5.8341      1.00000
     90      -5.7985      1.00000
     91      -5.6815      1.00000
     92      -5.6597      1.00000
     93      -5.6449      1.00000
     94      -5.5638      1.00000
     95      -5.4054      1.00000
     96      -5.3849      1.00000
     97      -5.3469      1.00000
     98      -5.3193      1.00000
     99      -5.2372      1.00000
    100      -5.0158      1.00000
    101      -4.9815      1.00000
    102      -4.8012      1.00000
    103      -4.7545      1.00000
    104      -4.6905      1.00000
    105      -4.6428      1.00000
    106      -4.5420      1.00000
    107      -4.5204      1.00000
    108      -4.4258      1.00000
    109      -4.4102      1.00000
    110      -4.2940      1.00000
    111      -4.2539      1.00000
    112      -4.2447      1.00000
    113      -4.2118      1.00000
    114      -4.1373      1.00000
    115      -4.1170      1.00000
    116      -4.0874      1.00000
    117      -4.0058      1.00000
    118      -3.8454      1.00000
    119      -3.7826      1.00000
    120      -3.5834      1.00000
    121      -3.5434      1.00000
    122      -3.4775      1.00000
    123      -3.4680      1.00000
    124      -3.4386      1.00000
    125      -3.4090      1.00000
    126      -3.3120      1.00000
    127      -3.2991      1.00000
    128      -3.2720      1.00000
    129      -3.2373      1.00000
    130      -3.1141      1.00000
    131      -3.0756      1.00000
    132      -3.0069      1.00000
    133      -2.9673      1.00000
    134      -2.8657      1.00000
    135      -2.7355      1.00000
    136      -2.4190      1.00000
    137      -2.3059      1.00000
    138      -2.2472      1.00000
    139      -2.2364      1.00000
    140      -2.2009      1.00000
    141      -2.1988      1.00000
    142       0.3323      0.00000
    143       0.3445      0.00000
    144       0.3856      0.00000
    145       0.5025      0.00000
    146       0.5298      0.00000
    147       0.5490      0.00000
    148       1.5592      0.00000
    149       1.8445      0.00000
    150       2.1372      0.00000
    151       2.1491      0.00000
    152       2.1637      0.00000
    153       2.3279      0.00000
    154       2.3608      0.00000
    155       2.4989      0.00000
    156       2.6117      0.00000
    157       3.2567      0.00000
    158       3.3383      0.00000
    159       3.4198      0.00000
    160       3.5269      0.00000
    161       3.6097      0.00000
    162       3.6709      0.00000
    163       3.7954      0.00000
    164       3.9522      0.00000
    165       4.0126      0.00000
    166       4.3395      0.00000
    167       4.5151      0.00000
    168       4.5342      0.00000
    169       4.8317      0.00000
    170       4.9327      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7742      1.00000
      2     -24.7729      1.00000
      3     -24.6431      1.00000
      4     -24.6358      1.00000
      5     -24.6213      1.00000
      6     -24.6201      1.00000
      7     -22.7949      1.00000
      8     -22.7890      1.00000
      9     -22.7873      1.00000
     10     -22.7074      1.00000
     11     -22.6952      1.00000
     12     -22.6914      1.00000
     13     -22.3051      1.00000
     14     -22.2910      1.00000
     15     -22.2907      1.00000
     16     -22.2869      1.00000
     17     -22.2702      1.00000
     18     -22.2696      1.00000
     19     -18.5069      1.00000
     20     -18.5023      1.00000
     21     -18.4827      1.00000
     22     -16.2328      1.00000
     23     -16.2157      1.00000
     24     -16.1604      1.00000
     25     -15.9440      1.00000
     26     -15.9279      1.00000
     27     -15.9264      1.00000
     28     -13.3609      1.00000
     29     -13.3135      1.00000
     30     -13.1864      1.00000
     31     -12.9559      1.00000
     32     -12.8778      1.00000
     33     -12.8730      1.00000
     34     -12.0488      1.00000
     35     -12.0437      1.00000
     36     -12.0026      1.00000
     37     -11.5542      1.00000
     38     -11.4819      1.00000
     39     -11.3633      1.00000
     40     -10.7082      1.00000
     41     -10.6571      1.00000
     42     -10.6284      1.00000
     43     -10.1390      1.00000
     44     -10.1042      1.00000
     45     -10.0837      1.00000
     46      -9.8501      1.00000
     47      -9.8109      1.00000
     48      -9.7727      1.00000
     49      -9.5315      1.00000
     50      -9.5210      1.00000
     51      -9.4428      1.00000
     52      -9.1515      1.00000
     53      -9.1503      1.00000
     54      -9.0791      1.00000
     55      -8.9691      1.00000
     56      -8.9134      1.00000
     57      -8.9128      1.00000
     58      -8.8086      1.00000
     59      -8.7997      1.00000
     60      -8.7767      1.00000
     61      -8.6090      1.00000
     62      -8.4147      1.00000
     63      -8.3787      1.00000
     64      -7.9468      1.00000
     65      -7.8042      1.00000
     66      -7.7992      1.00000
     67      -7.7147      1.00000
     68      -7.6980      1.00000
     69      -7.6975      1.00000
     70      -7.5834      1.00000
     71      -7.5635      1.00000
     72      -7.5505      1.00000
     73      -6.9710      1.00000
     74      -6.9604      1.00000
     75      -6.9473      1.00000
     76      -6.7816      1.00000
     77      -6.7631      1.00000
     78      -6.7624      1.00000
     79      -6.3231      1.00000
     80      -6.3070      1.00000
     81      -6.2365      1.00000
     82      -5.9049      1.00000
     83      -5.8892      1.00000
     84      -5.7606      1.00000
     85      -5.7291      1.00000
     86      -5.6977      1.00000
     87      -5.6665      1.00000
     88      -5.4654      1.00000
     89      -5.3124      1.00000
     90      -5.2875      1.00000
     91      -5.1360      1.00000
     92      -5.0761      1.00000
     93      -5.0744      1.00000
     94      -4.9380      1.00000
     95      -4.9215      1.00000
     96      -4.7821      1.00000
     97      -4.7763      1.00000
     98      -4.7680      1.00000
     99      -4.6525      1.00000
    100      -4.3041      1.00000
    101      -4.2965      1.00000
    102      -4.2783      1.00000
    103      -4.2141      1.00000
    104      -3.8931      1.00000
    105      -3.8691      1.00000
    106      -3.3347      1.00000
    107      -3.3215      1.00000
    108      -3.3063      1.00000
    109      -3.2551      1.00000
    110      -3.1855      1.00000
    111      -3.1500      1.00000
    112      -1.7537      1.00000
    113      -1.7471      1.00000
    114      -1.6778      1.00000
    115      -1.6431      1.00000
    116      -1.3525      1.00000
    117      -1.3383      1.00000
    118      -0.9827      0.00000
    119      -0.9704      0.00000
    120      -0.9501      0.00000
    121      -0.8314      0.00000
    122      -0.7817      0.00000
    123      -0.7702      0.00000
    124      -0.7010      0.00000
    125      -0.6750      0.00000
    126      -0.5432      0.00000
    127      -0.5126      0.00000
    128      -0.5090      0.00000
    129      -0.5046      0.00000
    130      -0.1406      0.00000
    131      -0.1290      0.00000
    132      -0.0474      0.00000
    133      -0.0153      0.00000
    134      -0.0064      0.00000
    135      -0.0021      0.00000
    136       0.3506      0.00000
    137       0.3512      0.00000
    138       0.4048      0.00000
    139       0.4632      0.00000
    140       0.5113      0.00000
    141       0.5277      0.00000
    142       0.7710      0.00000
    143       0.8845      0.00000
    144       0.8930      0.00000
    145       1.1168      0.00000
    146       1.1491      0.00000
    147       1.1736      0.00000
    148       2.0534      0.00000
    149       2.1296      0.00000
    150       2.2449      0.00000
    151       2.2975      0.00000
    152       2.3104      0.00000
    153       2.4790      0.00000
    154       2.8880      0.00000
    155       2.9605      0.00000
    156       3.1400      0.00000
    157       3.4789      0.00000
    158       3.5779      0.00000
    159       3.6091      0.00000
    160       3.7680      0.00000
    161       3.7869      0.00000
    162       3.9286      0.00000
    163       3.9355      0.00000
    164       4.1750      0.00000
    165       4.2376      0.00000
    166       4.4523      0.00000
    167       4.5069      0.00000
    168       4.5847      0.00000
    169       4.7182      0.00000
    170       5.1577      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7332      1.00000
      2     -24.7321      1.00000
      3     -24.6818      1.00000
      4     -24.6749      1.00000
      5     -24.6145      1.00000
      6     -24.6131      1.00000
      7     -22.8328      1.00000
      8     -22.8163      1.00000
      9     -22.8076      1.00000
     10     -22.7518      1.00000
     11     -22.7114      1.00000
     12     -22.7013      1.00000
     13     -22.2946      1.00000
     14     -22.2806      1.00000
     15     -22.2766      1.00000
     16     -22.2716      1.00000
     17     -22.2277      1.00000
     18     -22.2251      1.00000
     19     -18.4925      1.00000
     20     -18.4889      1.00000
     21     -18.4813      1.00000
     22     -16.2015      1.00000
     23     -16.1924      1.00000
     24     -16.1720      1.00000
     25     -15.9704      1.00000
     26     -15.9495      1.00000
     27     -15.9447      1.00000
     28     -13.2991      1.00000
     29     -13.2746      1.00000
     30     -13.2358      1.00000
     31     -13.0154      1.00000
     32     -12.9079      1.00000
     33     -12.8931      1.00000
     34     -12.0353      1.00000
     35     -12.0315      1.00000
     36     -12.0260      1.00000
     37     -11.4909      1.00000
     38     -11.4827      1.00000
     39     -11.4274      1.00000
     40     -10.6474      1.00000
     41     -10.6259      1.00000
     42     -10.6097      1.00000
     43     -10.1801      1.00000
     44     -10.1662      1.00000
     45     -10.1595      1.00000
     46      -9.9580      1.00000
     47      -9.8215      1.00000
     48      -9.7494      1.00000
     49      -9.4623      1.00000
     50      -9.4585      1.00000
     51      -9.4094      1.00000
     52      -9.2106      1.00000
     53      -9.1877      1.00000
     54      -9.0855      1.00000
     55      -8.9549      1.00000
     56      -8.9521      1.00000
     57      -8.8022      1.00000
     58      -8.7151      1.00000
     59      -8.6941      1.00000
     60      -8.6814      1.00000
     61      -8.4894      1.00000
     62      -8.4594      1.00000
     63      -8.4488      1.00000
     64      -8.0741      1.00000
     65      -7.9363      1.00000
     66      -7.9286      1.00000
     67      -7.9258      1.00000
     68      -7.7888      1.00000
     69      -7.7309      1.00000
     70      -7.5270      1.00000
     71      -7.5045      1.00000
     72      -7.4735      1.00000
     73      -6.9186      1.00000
     74      -6.9036      1.00000
     75      -6.8544      1.00000
     76      -6.6379      1.00000
     77      -6.6264      1.00000
     78      -6.6259      1.00000
     79      -6.3512      1.00000
     80      -6.3363      1.00000
     81      -6.2707      1.00000
     82      -5.9703      1.00000
     83      -5.9504      1.00000
     84      -5.7964      1.00000
     85      -5.6303      1.00000
     86      -5.5828      1.00000
     87      -5.4825      1.00000
     88      -5.3814      1.00000
     89      -5.3492      1.00000
     90      -5.3450      1.00000
     91      -5.2813      1.00000
     92      -5.1694      1.00000
     93      -5.1647      1.00000
     94      -4.9812      1.00000
     95      -4.9643      1.00000
     96      -4.7968      1.00000
     97      -4.7940      1.00000
     98      -4.7062      1.00000
     99      -4.7005      1.00000
    100      -4.2565      1.00000
    101      -4.2478      1.00000
    102      -4.2321      1.00000
    103      -4.1154      1.00000
    104      -4.0013      1.00000
    105      -3.9835      1.00000
    106      -3.3391      1.00000
    107      -3.3289      1.00000
    108      -3.3127      1.00000
    109      -3.2470      1.00000
    110      -3.1657      1.00000
    111      -3.1605      1.00000
    112      -1.8012      1.00000
    113      -1.8001      1.00000
    114      -1.6119      1.00000
    115      -1.5853      1.00000
    116      -1.5295      1.00000
    117      -1.5157      1.00000
    118      -1.0036      0.00000
    119      -0.9828      0.00000
    120      -0.8494      0.00000
    121      -0.8058      0.00000
    122      -0.7847      0.00000
    123      -0.7819      0.00000
    124      -0.5644      0.00000
    125      -0.5630      0.00000
    126      -0.5281      0.00000
    127      -0.5101      0.00000
    128      -0.4765      0.00000
    129      -0.4739      0.00000
    130      -0.1017      0.00000
    131      -0.0969      0.00000
    132      -0.0550      0.00000
    133      -0.0215      0.00000
    134       0.0021      0.00000
    135       0.0146      0.00000
    136       0.1820      0.00000
    137       0.2319      0.00000
    138       0.3411      0.00000
    139       0.4444      0.00000
    140       0.4577      0.00000
    141       0.4789      0.00000
    142       0.6920      0.00000
    143       0.8139      0.00000
    144       0.8165      0.00000
    145       1.1698      0.00000
    146       1.2982      0.00000
    147       1.3573      0.00000
    148       2.3632      0.00000
    149       2.3643      0.00000
    150       2.4126      0.00000
    151       2.4445      0.00000
    152       2.4738      0.00000
    153       2.5288      0.00000
    154       3.1200      0.00000
    155       3.1362      0.00000
    156       3.1405      0.00000
    157       3.1911      0.00000
    158       3.5811      0.00000
    159       3.5979      0.00000
    160       3.6764      0.00000
    161       3.6816      0.00000
    162       3.7061      0.00000
    163       3.9337      0.00000
    164       4.0172      0.00000
    165       4.0716      0.00000
    166       4.0950      0.00000
    167       4.1850      0.00000
    168       4.2947      0.00000
    169       4.4424      0.00000
    170       4.7340      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7354      1.00000
      2     -24.7298      1.00000
      3     -24.6796      1.00000
      4     -24.6773      1.00000
      5     -24.6158      1.00000
      6     -24.6118      1.00000
      7     -22.8311      1.00000
      8     -22.8245      1.00000
      9     -22.7984      1.00000
     10     -22.7512      1.00000
     11     -22.7231      1.00000
     12     -22.6929      1.00000
     13     -22.2896      1.00000
     14     -22.2894      1.00000
     15     -22.2777      1.00000
     16     -22.2659      1.00000
     17     -22.2307      1.00000
     18     -22.2232      1.00000
     19     -18.4969      1.00000
     20     -18.4840      1.00000
     21     -18.4818      1.00000
     22     -16.2193      1.00000
     23     -16.1778      1.00000
     24     -16.1679      1.00000
     25     -15.9605      1.00000
     26     -15.9601      1.00000
     27     -15.9446      1.00000
     28     -13.3657      1.00000
     29     -13.2579      1.00000
     30     -13.1873      1.00000
     31     -12.9538      1.00000
     32     -12.9521      1.00000
     33     -12.8997      1.00000
     34     -12.0417      1.00000
     35     -12.0300      1.00000
     36     -12.0157      1.00000
     37     -11.6239      1.00000
     38     -11.4618      1.00000
     39     -11.3392      1.00000
     40     -10.6648      1.00000
     41     -10.6123      1.00000
     42     -10.5487      1.00000
     43     -10.2090      1.00000
     44     -10.1791      1.00000
     45     -10.1342      1.00000
     46      -9.9972      1.00000
     47      -9.8861      1.00000
     48      -9.6825      1.00000
     49      -9.4470      1.00000
     50      -9.4342      1.00000
     51      -9.4152      1.00000
     52      -9.2526      1.00000
     53      -9.1407      1.00000
     54      -9.1351      1.00000
     55      -8.9576      1.00000
     56      -8.9442      1.00000
     57      -8.7774      1.00000
     58      -8.7728      1.00000
     59      -8.7030      1.00000
     60      -8.6030      1.00000
     61      -8.5728      1.00000
     62      -8.4787      1.00000
     63      -8.3773      1.00000
     64      -7.9975      1.00000
     65      -7.9933      1.00000
     66      -7.9186      1.00000
     67      -7.9165      1.00000
     68      -7.8628      1.00000
     69      -7.6731      1.00000
     70      -7.5614      1.00000
     71      -7.4967      1.00000
     72      -7.4579      1.00000
     73      -6.9353      1.00000
     74      -6.8892      1.00000
     75      -6.8573      1.00000
     76      -6.6334      1.00000
     77      -6.6306      1.00000
     78      -6.6268      1.00000
     79      -6.3669      1.00000
     80      -6.3090      1.00000
     81      -6.2930      1.00000
     82      -5.9721      1.00000
     83      -5.8855      1.00000
     84      -5.8579      1.00000
     85      -5.6791      1.00000
     86      -5.5459      1.00000
     87      -5.4330      1.00000
     88      -5.4085      1.00000
     89      -5.3801      1.00000
     90      -5.3285      1.00000
     91      -5.2154      1.00000
     92      -5.2150      1.00000
     93      -5.1738      1.00000
     94      -4.9926      1.00000
     95      -4.9348      1.00000
     96      -4.8291      1.00000
     97      -4.7960      1.00000
     98      -4.6948      1.00000
     99      -4.6941      1.00000
    100      -4.2754      1.00000
    101      -4.2651      1.00000
    102      -4.1618      1.00000
    103      -4.1384      1.00000
    104      -4.0510      1.00000
    105      -3.9443      1.00000
    106      -3.3587      1.00000
    107      -3.3311      1.00000
    108      -3.2649      1.00000
    109      -3.2368      1.00000
    110      -3.1973      1.00000
    111      -3.1673      1.00000
    112      -1.8063      1.00000
    113      -1.8034      1.00000
    114      -1.6250      1.00000
    115      -1.6041      1.00000
    116      -1.5331      1.00000
    117      -1.4658      1.00000
    118      -1.0240      0.00000
    119      -0.9613      0.00000
    120      -0.8270      0.00000
    121      -0.8183      0.00000
    122      -0.7896      0.00000
    123      -0.7758      0.00000
    124      -0.5558      0.00000
    125      -0.5547      0.00000
    126      -0.5386      0.00000
    127      -0.5285      0.00000
    128      -0.4894      0.00000
    129      -0.4843      0.00000
    130      -0.0956      0.00000
    131      -0.0751      0.00000
    132      -0.0471      0.00000
    133      -0.0388      0.00000
    134      -0.0034      0.00000
    135       0.0380      0.00000
    136       0.1118      0.00000
    137       0.2267      0.00000
    138       0.3906      0.00000
    139       0.4074      0.00000
    140       0.5074      0.00000
    141       0.5154      0.00000
    142       0.7429      0.00000
    143       0.7533      0.00000
    144       0.8012      0.00000
    145       1.1297      0.00000
    146       1.2538      0.00000
    147       1.4280      0.00000
    148       2.2204      0.00000
    149       2.3732      0.00000
    150       2.4057      0.00000
    151       2.4641      0.00000
    152       2.5665      0.00000
    153       2.8238      0.00000
    154       2.8533      0.00000
    155       3.0326      0.00000
    156       3.2332      0.00000
    157       3.3337      0.00000
    158       3.3414      0.00000
    159       3.5549      0.00000
    160       3.5842      0.00000
    161       3.5880      0.00000
    162       3.7146      0.00000
    163       3.8774      0.00000
    164       4.0097      0.00000
    165       4.1910      0.00000
    166       4.2167      0.00000
    167       4.4028      0.00000
    168       4.4989      0.00000
    169       4.7323      0.00000
    170       4.7695      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7753      1.00000
      2     -24.7716      1.00000
      3     -24.6408      1.00000
      4     -24.6384      1.00000
      5     -24.6237      1.00000
      6     -24.6174      1.00000
      7     -22.8006      1.00000
      8     -22.7948      1.00000
      9     -22.7695      1.00000
     10     -22.7166      1.00000
     11     -22.7061      1.00000
     12     -22.6776      1.00000
     13     -22.3027      1.00000
     14     -22.3000      1.00000
     15     -22.2876      1.00000
     16     -22.2789      1.00000
     17     -22.2769      1.00000
     18     -22.2676      1.00000
     19     -18.5128      1.00000
     20     -18.4938      1.00000
     21     -18.4853      1.00000
     22     -16.2508      1.00000
     23     -16.1920      1.00000
     24     -16.1651      1.00000
     25     -15.9386      1.00000
     26     -15.9320      1.00000
     27     -15.9282      1.00000
     28     -13.4141      1.00000
     29     -13.2704      1.00000
     30     -13.1730      1.00000
     31     -12.9238      1.00000
     32     -12.8984      1.00000
     33     -12.8779      1.00000
     34     -12.0544      1.00000
     35     -12.0357      1.00000
     36     -11.9995      1.00000
     37     -11.6553      1.00000
     38     -11.4538      1.00000
     39     -11.3133      1.00000
     40     -10.7104      1.00000
     41     -10.6569      1.00000
     42     -10.5709      1.00000
     43     -10.1774      1.00000
     44     -10.1245      1.00000
     45     -10.0663      1.00000
     46      -9.9228      1.00000
     47      -9.8461      1.00000
     48      -9.6498      1.00000
     49      -9.5301      1.00000
     50      -9.5015      1.00000
     51      -9.4651      1.00000
     52      -9.2005      1.00000
     53      -9.1419      1.00000
     54      -9.0759      1.00000
     55      -8.9645      1.00000
     56      -8.9145      1.00000
     57      -8.8786      1.00000
     58      -8.8683      1.00000
     59      -8.7997      1.00000
     60      -8.6858      1.00000
     61      -8.6785      1.00000
     62      -8.4432      1.00000
     63      -8.3409      1.00000
     64      -7.9190      1.00000
     65      -7.8592      1.00000
     66      -7.7515      1.00000
     67      -7.7014      1.00000
     68      -7.6965      1.00000
     69      -7.6941      1.00000
     70      -7.6143      1.00000
     71      -7.5652      1.00000
     72      -7.5418      1.00000
     73      -6.9778      1.00000
     74      -6.9627      1.00000
     75      -6.9441      1.00000
     76      -6.7719      1.00000
     77      -6.7683      1.00000
     78      -6.7650      1.00000
     79      -6.3377      1.00000
     80      -6.2726      1.00000
     81      -6.2646      1.00000
     82      -5.8963      1.00000
     83      -5.8497      1.00000
     84      -5.8422      1.00000
     85      -5.7859      1.00000
     86      -5.6552      1.00000
     87      -5.5588      1.00000
     88      -5.5060      1.00000
     89      -5.3502      1.00000
     90      -5.2686      1.00000
     91      -5.1025      1.00000
     92      -5.0931      1.00000
     93      -5.0800      1.00000
     94      -4.9593      1.00000
     95      -4.9065      1.00000
     96      -4.8024      1.00000
     97      -4.7840      1.00000
     98      -4.7193      1.00000
     99      -4.6794      1.00000
    100      -4.3382      1.00000
    101      -4.3003      1.00000
    102      -4.2576      1.00000
    103      -4.1616      1.00000
    104      -3.9356      1.00000
    105      -3.8531      1.00000
    106      -3.3340      1.00000
    107      -3.3206      1.00000
    108      -3.2706      1.00000
    109      -3.2701      1.00000
    110      -3.2381      1.00000
    111      -3.1238      1.00000
    112      -1.7683      1.00000
    113      -1.7278      1.00000
    114      -1.6643      1.00000
    115      -1.6525      1.00000
    116      -1.3691      1.00000
    117      -1.3246      1.00000
    118      -1.0421      0.00000
    119      -0.9549      0.00000
    120      -0.8798      0.00000
    121      -0.8655      0.00000
    122      -0.8009      0.00000
    123      -0.7626      0.00000
    124      -0.7191      0.00000
    125      -0.6486      0.00000
    126      -0.5228      0.00000
    127      -0.5197      0.00000
    128      -0.5124      0.00000
    129      -0.4966      0.00000
    130      -0.1473      0.00000
    131      -0.1132      0.00000
    132      -0.0368      0.00000
    133      -0.0355      0.00000
    134      -0.0149      0.00000
    135       0.0050      0.00000
    136       0.2474      0.00000
    137       0.3443      0.00000
    138       0.4394      0.00000
    139       0.4548      0.00000
    140       0.5603      0.00000
    141       0.6364      0.00000
    142       0.7924      0.00000
    143       0.8040      0.00000
    144       0.8878      0.00000
    145       1.0439      0.00000
    146       1.1164      0.00000
    147       1.2615      0.00000
    148       1.9707      0.00000
    149       2.2015      0.00000
    150       2.2694      0.00000
    151       2.3087      0.00000
    152       2.3194      0.00000
    153       2.5644      0.00000
    154       2.7655      0.00000
    155       2.9107      0.00000
    156       3.1217      0.00000
    157       3.5091      0.00000
    158       3.5500      0.00000
    159       3.6369      0.00000
    160       3.7005      0.00000
    161       3.8528      0.00000
    162       3.8732      0.00000
    163       4.0334      0.00000
    164       4.1674      0.00000
    165       4.2738      0.00000
    166       4.3981      0.00000
    167       4.6131      0.00000
    168       4.6275      0.00000
    169       4.8357      0.00000
    170       5.1602      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7761      1.00000
      2     -24.7708      1.00000
      3     -24.6412      1.00000
      4     -24.6385      1.00000
      5     -24.6225      1.00000
      6     -24.6182      1.00000
      7     -22.8022      1.00000
      8     -22.7900      1.00000
      9     -22.7741      1.00000
     10     -22.7186      1.00000
     11     -22.6993      1.00000
     12     -22.6809      1.00000
     13     -22.3022      1.00000
     14     -22.2990      1.00000
     15     -22.2907      1.00000
     16     -22.2787      1.00000
     17     -22.2746      1.00000
     18     -22.2685      1.00000
     19     -18.5173      1.00000
     20     -18.4886      1.00000
     21     -18.4858      1.00000
     22     -16.2637      1.00000
     23     -16.1785      1.00000
     24     -16.1651      1.00000
     25     -15.9388      1.00000
     26     -15.9331      1.00000
     27     -15.9271      1.00000
     28     -13.4419      1.00000
     29     -13.2316      1.00000
     30     -13.1769      1.00000
     31     -12.9292      1.00000
     32     -12.9021      1.00000
     33     -12.8734      1.00000
     34     -12.0559      1.00000
     35     -12.0236      1.00000
     36     -12.0007      1.00000
     37     -11.7042      1.00000
     38     -11.4069      1.00000
     39     -11.3279      1.00000
     40     -10.6993      1.00000
     41     -10.6694      1.00000
     42     -10.5506      1.00000
     43     -10.1748      1.00000
     44     -10.1370      1.00000
     45     -10.0569      1.00000
     46      -9.9446      1.00000
     47      -9.8145      1.00000
     48      -9.6746      1.00000
     49      -9.5417      1.00000
     50      -9.5107      1.00000
     51      -9.4554      1.00000
     52      -9.1889      1.00000
     53      -9.1542      1.00000
     54      -9.0841      1.00000
     55      -8.9593      1.00000
     56      -8.9168      1.00000
     57      -8.8745      1.00000
     58      -8.8585      1.00000
     59      -8.8225      1.00000
     60      -8.6738      1.00000
     61      -8.6428      1.00000
     62      -8.4769      1.00000
     63      -8.3237      1.00000
     64      -7.9163      1.00000
     65      -7.8429      1.00000
     66      -7.7716      1.00000
     67      -7.7004      1.00000
     68      -7.6983      1.00000
     69      -7.6950      1.00000
     70      -7.6104      1.00000
     71      -7.5769      1.00000
     72      -7.5407      1.00000
     73      -6.9769      1.00000
     74      -6.9631      1.00000
     75      -6.9349      1.00000
     76      -6.7727      1.00000
     77      -6.7680      1.00000
     78      -6.7654      1.00000
     79      -6.3537      1.00000
     80      -6.2666      1.00000
     81      -6.2487      1.00000
     82      -5.9190      1.00000
     83      -5.8529      1.00000
     84      -5.8397      1.00000
     85      -5.7603      1.00000
     86      -5.6831      1.00000
     87      -5.5437      1.00000
     88      -5.5008      1.00000
     89      -5.3739      1.00000
     90      -5.2502      1.00000
     91      -5.1079      1.00000
     92      -5.0927      1.00000
     93      -5.0772      1.00000
     94      -4.9675      1.00000
     95      -4.8925      1.00000
     96      -4.8051      1.00000
     97      -4.7900      1.00000
     98      -4.7188      1.00000
     99      -4.6737      1.00000
    100      -4.3353      1.00000
    101      -4.3068      1.00000
    102      -4.2336      1.00000
    103      -4.1702      1.00000
    104      -3.9587      1.00000
    105      -3.8398      1.00000
    106      -3.3436      1.00000
    107      -3.3297      1.00000
    108      -3.2879      1.00000
    109      -3.2565      1.00000
    110      -3.2421      1.00000
    111      -3.0967      1.00000
    112      -1.7649      1.00000
    113      -1.7359      1.00000
    114      -1.6643      1.00000
    115      -1.6510      1.00000
    116      -1.3816      1.00000
    117      -1.3168      1.00000
    118      -1.0316      0.00000
    119      -0.9746      0.00000
    120      -0.8710      0.00000
    121      -0.8537      0.00000
    122      -0.8168      0.00000
    123      -0.7604      0.00000
    124      -0.7259      0.00000
    125      -0.6211      0.00000
    126      -0.5298      0.00000
    127      -0.5211      0.00000
    128      -0.5132      0.00000
    129      -0.4973      0.00000
    130      -0.1537      0.00000
    131      -0.1051      0.00000
    132      -0.0415      0.00000
    133      -0.0359      0.00000
    134      -0.0070      0.00000
    135       0.0052      0.00000
    136       0.2520      0.00000
    137       0.3207      0.00000
    138       0.3990      0.00000
    139       0.5016      0.00000
    140       0.5663      0.00000
    141       0.6543      0.00000
    142       0.7642      0.00000
    143       0.7988      0.00000
    144       0.8961      0.00000
    145       1.0321      0.00000
    146       1.1505      0.00000
    147       1.2457      0.00000
    148       1.9274      0.00000
    149       2.2611      0.00000
    150       2.2660      0.00000
    151       2.3215      0.00000
    152       2.3371      0.00000
    153       2.6151      0.00000
    154       2.7096      0.00000
    155       2.9049      0.00000
    156       3.0396      0.00000
    157       3.5156      0.00000
    158       3.5512      0.00000
    159       3.6111      0.00000
    160       3.6477      0.00000
    161       3.8626      0.00000
    162       3.8995      0.00000
    163       4.0205      0.00000
    164       4.1975      0.00000
    165       4.2949      0.00000
    166       4.4330      0.00000
    167       4.6549      0.00000
    168       4.7639      0.00000
    169       4.8373      0.00000
    170       5.0738      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7347      1.00000
      2     -24.7306      1.00000
      3     -24.6797      1.00000
      4     -24.6770      1.00000
      5     -24.6167      1.00000
      6     -24.6111      1.00000
      7     -22.8325      1.00000
      8     -22.8269      1.00000
      9     -22.7899      1.00000
     10     -22.7523      1.00000
     11     -22.7313      1.00000
     12     -22.6882      1.00000
     13     -22.2918      1.00000
     14     -22.2894      1.00000
     15     -22.2737      1.00000
     16     -22.2670      1.00000
     17     -22.2326      1.00000
     18     -22.2219      1.00000
     19     -18.4949      1.00000
     20     -18.4856      1.00000
     21     -18.4822      1.00000
     22     -16.2143      1.00000
     23     -16.1845      1.00000
     24     -16.1679      1.00000
     25     -15.9632      1.00000
     26     -15.9589      1.00000
     27     -15.9409      1.00000
     28     -13.3620      1.00000
     29     -13.2900      1.00000
     30     -13.1750      1.00000
     31     -12.9565      1.00000
     32     -12.9384      1.00000
     33     -12.8857      1.00000
     34     -12.0443      1.00000
     35     -12.0366      1.00000
     36     -12.0147      1.00000
     37     -11.6114      1.00000
     38     -11.5029      1.00000
     39     -11.3113      1.00000
     40     -10.6784      1.00000
     41     -10.5982      1.00000
     42     -10.5492      1.00000
     43     -10.2134      1.00000
     44     -10.1691      1.00000
     45     -10.1399      1.00000
     46      -9.9921      1.00000
     47      -9.9253      1.00000
     48      -9.6348      1.00000
     49      -9.4536      1.00000
     50      -9.4349      1.00000
     51      -9.4194      1.00000
     52      -9.2798      1.00000
     53      -9.1274      1.00000
     54      -9.1073      1.00000
     55      -8.9491      1.00000
     56      -8.9292      1.00000
     57      -8.8004      1.00000
     58      -8.7847      1.00000
     59      -8.6842      1.00000
     60      -8.6105      1.00000
     61      -8.5856      1.00000
     62      -8.4570      1.00000
     63      -8.3908      1.00000
     64      -8.0365      1.00000
     65      -8.0052      1.00000
     66      -7.9152      1.00000
     67      -7.9087      1.00000
     68      -7.8807      1.00000
     69      -7.6228      1.00000
     70      -7.5754      1.00000
     71      -7.4792      1.00000
     72      -7.4577      1.00000
     73      -6.9464      1.00000
     74      -6.8792      1.00000
     75      -6.8634      1.00000
     76      -6.6357      1.00000
     77      -6.6299      1.00000
     78      -6.6262      1.00000
     79      -6.3823      1.00000
     80      -6.3014      1.00000
     81      -6.2799      1.00000
     82      -5.9885      1.00000
     83      -5.8746      1.00000
     84      -5.8446      1.00000
     85      -5.7120      1.00000
     86      -5.5093      1.00000
     87      -5.4463      1.00000
     88      -5.4049      1.00000
     89      -5.3688      1.00000
     90      -5.3338      1.00000
     91      -5.2355      1.00000
     92      -5.2127      1.00000
     93      -5.1702      1.00000
     94      -5.0041      1.00000
     95      -4.9213      1.00000
     96      -4.8263      1.00000
     97      -4.8024      1.00000
     98      -4.6928      1.00000
     99      -4.6917      1.00000
    100      -4.2720      1.00000
    101      -4.2511      1.00000
    102      -4.1892      1.00000
    103      -4.1491      1.00000
    104      -4.0219      1.00000
    105      -3.9520      1.00000
    106      -3.3671      1.00000
    107      -3.3378      1.00000
    108      -3.2522      1.00000
    109      -3.2464      1.00000
    110      -3.1926      1.00000
    111      -3.1616      1.00000
    112      -1.8052      1.00000
    113      -1.8004      1.00000
    114      -1.6345      1.00000
    115      -1.6151      1.00000
    116      -1.5129      1.00000
    117      -1.4656      1.00000
    118      -1.0382      0.00000
    119      -0.9469      0.00000
    120      -0.8345      0.00000
    121      -0.8217      0.00000
    122      -0.7864      0.00000
    123      -0.7748      0.00000
    124      -0.5538      0.00000
    125      -0.5525      0.00000
    126      -0.5367      0.00000
    127      -0.5218      0.00000
    128      -0.4975      0.00000
    129      -0.4893      0.00000
    130      -0.0943      0.00000
    131      -0.0799      0.00000
    132      -0.0458      0.00000
    133      -0.0370      0.00000
    134      -0.0134      0.00000
    135       0.0387      0.00000
    136       0.1036      0.00000
    137       0.2661      0.00000
    138       0.3713      0.00000
    139       0.4133      0.00000
    140       0.4963      0.00000
    141       0.5091      0.00000
    142       0.7478      0.00000
    143       0.7796      0.00000
    144       0.8070      0.00000
    145       1.1247      0.00000
    146       1.2018      0.00000
    147       1.4614      0.00000
    148       2.2537      0.00000
    149       2.3789      0.00000
    150       2.3865      0.00000
    151       2.4707      0.00000
    152       2.4958      0.00000
    153       2.8111      0.00000
    154       2.9170      0.00000
    155       2.9860      0.00000
    156       3.2556      0.00000
    157       3.2986      0.00000
    158       3.3970      0.00000
    159       3.5693      0.00000
    160       3.5885      0.00000
    161       3.6388      0.00000
    162       3.8061      0.00000
    163       3.8210      0.00000
    164       3.9584      0.00000
    165       4.1297      0.00000
    166       4.1632      0.00000
    167       4.3616      0.00000
    168       4.4584      0.00000
    169       4.6656      0.00000
    170       4.7754      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7347      1.00000
      2     -24.7306      1.00000
      3     -24.6797      1.00000
      4     -24.6770      1.00000
      5     -24.6167      1.00000
      6     -24.6110      1.00000
      7     -22.8325      1.00000
      8     -22.8270      1.00000
      9     -22.7899      1.00000
     10     -22.7522      1.00000
     11     -22.7314      1.00000
     12     -22.6882      1.00000
     13     -22.2918      1.00000
     14     -22.2893      1.00000
     15     -22.2738      1.00000
     16     -22.2670      1.00000
     17     -22.2326      1.00000
     18     -22.2219      1.00000
     19     -18.4950      1.00000
     20     -18.4854      1.00000
     21     -18.4824      1.00000
     22     -16.2144      1.00000
     23     -16.1842      1.00000
     24     -16.1681      1.00000
     25     -15.9631      1.00000
     26     -15.9590      1.00000
     27     -15.9408      1.00000
     28     -13.3620      1.00000
     29     -13.2899      1.00000
     30     -13.1751      1.00000
     31     -12.9564      1.00000
     32     -12.9384      1.00000
     33     -12.8857      1.00000
     34     -12.0444      1.00000
     35     -12.0364      1.00000
     36     -12.0148      1.00000
     37     -11.6114      1.00000
     38     -11.5030      1.00000
     39     -11.3113      1.00000
     40     -10.6784      1.00000
     41     -10.5982      1.00000
     42     -10.5491      1.00000
     43     -10.2134      1.00000
     44     -10.1690      1.00000
     45     -10.1400      1.00000
     46      -9.9920      1.00000
     47      -9.9254      1.00000
     48      -9.6348      1.00000
     49      -9.4536      1.00000
     50      -9.4349      1.00000
     51      -9.4194      1.00000
     52      -9.2798      1.00000
     53      -9.1274      1.00000
     54      -9.1073      1.00000
     55      -8.9491      1.00000
     56      -8.9292      1.00000
     57      -8.8004      1.00000
     58      -8.7847      1.00000
     59      -8.6841      1.00000
     60      -8.6105      1.00000
     61      -8.5856      1.00000
     62      -8.4570      1.00000
     63      -8.3908      1.00000
     64      -8.0366      1.00000
     65      -8.0052      1.00000
     66      -7.9152      1.00000
     67      -7.9086      1.00000
     68      -7.8808      1.00000
     69      -7.6228      1.00000
     70      -7.5754      1.00000
     71      -7.4792      1.00000
     72      -7.4577      1.00000
     73      -6.9464      1.00000
     74      -6.8793      1.00000
     75      -6.8633      1.00000
     76      -6.6358      1.00000
     77      -6.6298      1.00000
     78      -6.6263      1.00000
     79      -6.3823      1.00000
     80      -6.3014      1.00000
     81      -6.2799      1.00000
     82      -5.9885      1.00000
     83      -5.8746      1.00000
     84      -5.8446      1.00000
     85      -5.7120      1.00000
     86      -5.5093      1.00000
     87      -5.4463      1.00000
     88      -5.4049      1.00000
     89      -5.3688      1.00000
     90      -5.3338      1.00000
     91      -5.2355      1.00000
     92      -5.2128      1.00000
     93      -5.1702      1.00000
     94      -5.0041      1.00000
     95      -4.9213      1.00000
     96      -4.8263      1.00000
     97      -4.8024      1.00000
     98      -4.6928      1.00000
     99      -4.6917      1.00000
    100      -4.2720      1.00000
    101      -4.2510      1.00000
    102      -4.1892      1.00000
    103      -4.1492      1.00000
    104      -4.0219      1.00000
    105      -3.9521      1.00000
    106      -3.3670      1.00000
    107      -3.3378      1.00000
    108      -3.2522      1.00000
    109      -3.2463      1.00000
    110      -3.1927      1.00000
    111      -3.1615      1.00000
    112      -1.8052      1.00000
    113      -1.8004      1.00000
    114      -1.6345      1.00000
    115      -1.6151      1.00000
    116      -1.5129      1.00000
    117      -1.4656      1.00000
    118      -1.0382      0.00000
    119      -0.9469      0.00000
    120      -0.8345      0.00000
    121      -0.8217      0.00000
    122      -0.7864      0.00000
    123      -0.7748      0.00000
    124      -0.5538      0.00000
    125      -0.5525      0.00000
    126      -0.5367      0.00000
    127      -0.5218      0.00000
    128      -0.4976      0.00000
    129      -0.4893      0.00000
    130      -0.0943      0.00000
    131      -0.0799      0.00000
    132      -0.0458      0.00000
    133      -0.0370      0.00000
    134      -0.0134      0.00000
    135       0.0387      0.00000
    136       0.1036      0.00000
    137       0.2662      0.00000
    138       0.3712      0.00000
    139       0.4133      0.00000
    140       0.4963      0.00000
    141       0.5090      0.00000
    142       0.7478      0.00000
    143       0.7796      0.00000
    144       0.8070      0.00000
    145       1.1246      0.00000
    146       1.2018      0.00000
    147       1.4614      0.00000
    148       2.2536      0.00000
    149       2.3789      0.00000
    150       2.3865      0.00000
    151       2.4707      0.00000
    152       2.4959      0.00000
    153       2.8111      0.00000
    154       2.9169      0.00000
    155       2.9860      0.00000
    156       3.2557      0.00000
    157       3.2987      0.00000
    158       3.3971      0.00000
    159       3.5695      0.00000
    160       3.5886      0.00000
    161       3.6398      0.00000
    162       3.8108      0.00000
    163       3.8243      0.00000
    164       3.9646      0.00000
    165       4.1411      0.00000
    166       4.1811      0.00000
    167       4.3891      0.00000
    168       4.4576      0.00000
    169       4.7512      0.00000
    170       4.8203      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7761      1.00000
      2     -24.7708      1.00000
      3     -24.6412      1.00000
      4     -24.6385      1.00000
      5     -24.6225      1.00000
      6     -24.6182      1.00000
      7     -22.8021      1.00000
      8     -22.7902      1.00000
      9     -22.7740      1.00000
     10     -22.7184      1.00000
     11     -22.6995      1.00000
     12     -22.6809      1.00000
     13     -22.3022      1.00000
     14     -22.2990      1.00000
     15     -22.2907      1.00000
     16     -22.2786      1.00000
     17     -22.2747      1.00000
     18     -22.2685      1.00000
     19     -18.5173      1.00000
     20     -18.4886      1.00000
     21     -18.4859      1.00000
     22     -16.2638      1.00000
     23     -16.1784      1.00000
     24     -16.1652      1.00000
     25     -15.9387      1.00000
     26     -15.9335      1.00000
     27     -15.9269      1.00000
     28     -13.4420      1.00000
     29     -13.2316      1.00000
     30     -13.1769      1.00000
     31     -12.9291      1.00000
     32     -12.9023      1.00000
     33     -12.8733      1.00000
     34     -12.0559      1.00000
     35     -12.0235      1.00000
     36     -12.0008      1.00000
     37     -11.7042      1.00000
     38     -11.4069      1.00000
     39     -11.3279      1.00000
     40     -10.6993      1.00000
     41     -10.6694      1.00000
     42     -10.5506      1.00000
     43     -10.1749      1.00000
     44     -10.1369      1.00000
     45     -10.0569      1.00000
     46      -9.9446      1.00000
     47      -9.8145      1.00000
     48      -9.6745      1.00000
     49      -9.5418      1.00000
     50      -9.5106      1.00000
     51      -9.4554      1.00000
     52      -9.1889      1.00000
     53      -9.1542      1.00000
     54      -9.0840      1.00000
     55      -8.9593      1.00000
     56      -8.9169      1.00000
     57      -8.8744      1.00000
     58      -8.8585      1.00000
     59      -8.8225      1.00000
     60      -8.6738      1.00000
     61      -8.6428      1.00000
     62      -8.4769      1.00000
     63      -8.3237      1.00000
     64      -7.9164      1.00000
     65      -7.8428      1.00000
     66      -7.7716      1.00000
     67      -7.7004      1.00000
     68      -7.6984      1.00000
     69      -7.6949      1.00000
     70      -7.6104      1.00000
     71      -7.5769      1.00000
     72      -7.5407      1.00000
     73      -6.9769      1.00000
     74      -6.9632      1.00000
     75      -6.9349      1.00000
     76      -6.7727      1.00000
     77      -6.7678      1.00000
     78      -6.7655      1.00000
     79      -6.3537      1.00000
     80      -6.2666      1.00000
     81      -6.2487      1.00000
     82      -5.9190      1.00000
     83      -5.8529      1.00000
     84      -5.8397      1.00000
     85      -5.7603      1.00000
     86      -5.6831      1.00000
     87      -5.5437      1.00000
     88      -5.5008      1.00000
     89      -5.3739      1.00000
     90      -5.2502      1.00000
     91      -5.1078      1.00000
     92      -5.0928      1.00000
     93      -5.0772      1.00000
     94      -4.9675      1.00000
     95      -4.8925      1.00000
     96      -4.8050      1.00000
     97      -4.7900      1.00000
     98      -4.7187      1.00000
     99      -4.6737      1.00000
    100      -4.3353      1.00000
    101      -4.3068      1.00000
    102      -4.2335      1.00000
    103      -4.1703      1.00000
    104      -3.9587      1.00000
    105      -3.8398      1.00000
    106      -3.3435      1.00000
    107      -3.3298      1.00000
    108      -3.2880      1.00000
    109      -3.2565      1.00000
    110      -3.2421      1.00000
    111      -3.0967      1.00000
    112      -1.7649      1.00000
    113      -1.7359      1.00000
    114      -1.6643      1.00000
    115      -1.6510      1.00000
    116      -1.3816      1.00000
    117      -1.3168      1.00000
    118      -1.0316      0.00000
    119      -0.9746      0.00000
    120      -0.8710      0.00000
    121      -0.8537      0.00000
    122      -0.8168      0.00000
    123      -0.7604      0.00000
    124      -0.7259      0.00000
    125      -0.6211      0.00000
    126      -0.5298      0.00000
    127      -0.5211      0.00000
    128      -0.5132      0.00000
    129      -0.4973      0.00000
    130      -0.1537      0.00000
    131      -0.1051      0.00000
    132      -0.0415      0.00000
    133      -0.0359      0.00000
    134      -0.0070      0.00000
    135       0.0052      0.00000
    136       0.2519      0.00000
    137       0.3207      0.00000
    138       0.3990      0.00000
    139       0.5017      0.00000
    140       0.5662      0.00000
    141       0.6543      0.00000
    142       0.7642      0.00000
    143       0.7987      0.00000
    144       0.8962      0.00000
    145       1.0320      0.00000
    146       1.1506      0.00000
    147       1.2457      0.00000
    148       1.9273      0.00000
    149       2.2610      0.00000
    150       2.2662      0.00000
    151       2.3214      0.00000
    152       2.3372      0.00000
    153       2.6151      0.00000
    154       2.7097      0.00000
    155       2.9049      0.00000
    156       3.0396      0.00000
    157       3.5156      0.00000
    158       3.5512      0.00000
    159       3.6111      0.00000
    160       3.6477      0.00000
    161       3.8644      0.00000
    162       3.9029      0.00000
    163       4.0230      0.00000
    164       4.1965      0.00000
    165       4.3014      0.00000
    166       4.4534      0.00000
    167       4.6559      0.00000
    168       4.7594      0.00000
    169       4.8698      0.00000
    170       5.1281      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
-11.166   0.026   0.171  -0.028   0.021 -11.545   0.026   0.166
  0.026 -11.390   0.045  -0.135  -0.004   0.026 -11.762   0.044
  0.171   0.045 -11.489  -0.071  -0.014   0.166   0.044 -11.859
 -0.028  -0.135  -0.071 -11.240  -0.219  -0.027  -0.132  -0.069
  0.021  -0.004  -0.014  -0.219 -11.017   0.021  -0.004  -0.014
-11.545   0.026   0.166  -0.027   0.021 -11.886   0.026   0.161
  0.026 -11.762   0.044  -0.132  -0.004   0.026 -12.097   0.043
  0.166   0.044 -11.859  -0.069  -0.014   0.161   0.043 -12.191
 -0.027  -0.132  -0.069 -11.617  -0.212  -0.025  -0.128  -0.066
  0.021  -0.004  -0.014  -0.212 -11.400   0.020  -0.005  -0.013
  0.045   0.006   0.051   0.039  -0.012   0.045   0.006   0.050
  0.084   0.012   0.096   0.073  -0.022   0.083   0.012   0.095
 -0.011   0.006   0.004   0.000   0.006  -0.011   0.006   0.004
  0.000  -0.003   0.012  -0.007   0.000   0.000  -0.003   0.012
 -0.004   0.000   0.007   0.007  -0.008  -0.004   0.000   0.007
 -0.011   0.003   0.005  -0.001   0.006  -0.011   0.003   0.005
 -0.001  -0.001   0.011  -0.006   0.002  -0.001  -0.001   0.011
 -0.003  -0.001   0.007   0.006  -0.008  -0.003  -0.001   0.007
 pseudopotential strength for first ion, spin component:           2
 -8.632  -0.157   0.053   0.066  -0.012  -9.090  -0.154   0.051
 -0.157  -8.798  -0.039  -0.063  -0.017  -0.154  -9.253  -0.038
  0.053  -0.039  -8.750   0.021  -0.047   0.051  -0.038  -9.205
  0.066  -0.063   0.021  -8.831   0.123   0.064  -0.062   0.021
 -0.012  -0.017  -0.047   0.123  -8.786  -0.012  -0.016  -0.046
 -9.090  -0.154   0.051   0.064  -0.012  -9.509  -0.151   0.050
 -0.154  -9.253  -0.038  -0.062  -0.016  -0.151  -9.667  -0.038
  0.051  -0.038  -9.205   0.021  -0.046   0.050  -0.038  -9.621
  0.064  -0.062   0.021  -9.286   0.120   0.062  -0.060   0.020
 -0.012  -0.016  -0.046   0.120  -9.241  -0.011  -0.016  -0.045
  0.008  -0.010   0.002  -0.005  -0.003   0.007  -0.010   0.001
  0.014  -0.020   0.002  -0.011  -0.005   0.012  -0.019  -0.000
 -0.018   0.030   0.002   0.006   0.012  -0.018   0.029   0.002
  0.006  -0.019   0.023  -0.019  -0.007   0.005  -0.018   0.022
 -0.011   0.006   0.007   0.016  -0.013  -0.011   0.005   0.007
 -0.020   0.035   0.003   0.006   0.013  -0.019   0.033   0.003
  0.006  -0.022   0.025  -0.021  -0.008   0.006  -0.021   0.024
 -0.013   0.006   0.008   0.019  -0.015  -0.013   0.006   0.008
 total augmentation occupancy for first ion, spin component:           1
  5.533  -1.255   0.489   1.766   0.932  -3.719   1.338  -0.460  -1.757  -0.886  -0.053   0.040  -0.121   0.205  -0.044  -0.004
 -1.255   6.925  -0.560   0.168  -0.138   1.366  -5.143   0.619  -0.247   0.074  -0.316  -0.009   0.453  -0.302   0.215  -0.019
  0.489  -0.560   4.468   0.263   0.146  -0.461   0.604  -2.682  -0.257  -0.082  -0.241   0.078  -0.136   0.101  -0.095   0.013
  1.766   0.168   0.263   8.222   2.527  -1.749  -0.254  -0.253  -6.282  -2.695  -0.551   0.054   0.212  -0.192   0.005  -0.018
  0.932  -0.138   0.146   2.527   5.864  -0.884   0.091  -0.095  -2.673  -3.881  -0.216   0.030   0.019  -0.235   0.115   0.008
 -3.719   1.366  -0.461  -1.749  -0.884   3.203  -1.340   0.518   1.696   0.872   0.002  -0.010   0.121  -0.201   0.059  -0.009
  1.338  -5.143   0.604  -0.254   0.091  -1.340   4.613  -0.613   0.268  -0.021   0.319  -0.017  -0.484   0.314  -0.203   0.044
 -0.460   0.619  -2.682  -0.253  -0.095   0.518  -0.613   2.054   0.193   0.051   0.187  -0.055   0.136  -0.113   0.095  -0.015
 -1.757  -0.247  -0.257  -6.282  -2.673   1.696   0.268   0.193   5.745   2.624   0.516  -0.064  -0.203   0.208  -0.029   0.024
 -0.886   0.074  -0.082  -2.695  -3.881   0.872  -0.021   0.051   2.624   3.406   0.252  -0.043  -0.024   0.231  -0.086  -0.001
 -0.053  -0.316  -0.241  -0.551  -0.216   0.002   0.319   0.187   0.516   0.252   1.842  -0.324   0.065  -0.143   0.053  -0.015
  0.040  -0.009   0.078   0.054   0.030  -0.010  -0.017  -0.055  -0.064  -0.043  -0.324   0.071  -0.018   0.033  -0.007   0.003
 -0.121   0.453  -0.136   0.212   0.019   0.121  -0.484   0.136  -0.203  -0.024   0.065  -0.018   0.214   0.028  -0.006  -0.029
  0.205  -0.302   0.101  -0.192  -0.235  -0.201   0.314  -0.113   0.208   0.231  -0.143   0.033   0.028   0.243   0.038  -0.005
 -0.044   0.215  -0.095   0.005   0.115   0.059  -0.203   0.095  -0.029  -0.086   0.053  -0.007  -0.006   0.038   0.250   0.002
 -0.004  -0.019   0.013  -0.018   0.008  -0.009   0.044  -0.015   0.024  -0.001  -0.015   0.003  -0.029  -0.005   0.002   0.005
 -0.018   0.015   0.004   0.006   0.007   0.026  -0.030   0.009  -0.021  -0.017   0.030  -0.006  -0.005  -0.036  -0.006   0.000
  0.003  -0.015   0.022  -0.003  -0.026  -0.008   0.022  -0.019   0.010   0.018  -0.010   0.001   0.002  -0.005  -0.037  -0.000
 total augmentation occupancy for first ion, spin component:           2
  4.057  -0.644   0.119   1.235   0.553  -2.165   0.425  -0.151  -0.914  -0.470  -0.103   0.054  -0.023   0.052  -0.019  -0.019
 -0.644   4.940  -0.263  -0.016  -0.217   0.394  -2.774   0.152   0.066   0.172  -0.099  -0.053   0.152  -0.107   0.061   0.037
  0.119  -0.263   3.751   0.251   0.084  -0.146   0.169  -1.811  -0.152  -0.098  -0.117   0.047  -0.045   0.011  -0.028  -0.002
  1.235  -0.016   0.251   5.352   1.877  -0.919   0.072  -0.160  -3.261  -1.251  -0.195  -0.013   0.063  -0.067  -0.002   0.010
  0.553  -0.217   0.084   1.877   4.066  -0.466   0.151  -0.088  -1.279  -2.345  -0.035  -0.025   0.016  -0.068   0.007   0.009
 -2.165   0.394  -0.146  -0.919  -0.466   1.090  -0.287   0.090   0.663   0.356   0.075  -0.025   0.015  -0.025   0.005   0.012
  0.425  -2.774   0.169   0.072   0.151  -0.287   1.476  -0.109  -0.070  -0.126   0.047   0.039  -0.077   0.059  -0.040  -0.026
 -0.151   0.152  -1.811  -0.160  -0.088   0.090  -0.109   0.836   0.123   0.084   0.064  -0.020   0.024  -0.006   0.012   0.003
 -0.914   0.066  -0.152  -3.261  -1.279   0.663  -0.070   0.123   1.896   0.891   0.112   0.019  -0.039   0.036   0.011  -0.007
 -0.470   0.172  -0.098  -1.251  -2.345   0.356  -0.126   0.084   0.891   1.235   0.012   0.015  -0.010   0.041  -0.009  -0.005
 -0.103  -0.099  -0.117  -0.195  -0.035   0.075   0.047   0.064   0.112   0.012  -0.165   0.083  -0.014   0.022  -0.007   0.001
  0.054  -0.053   0.047  -0.013  -0.025  -0.025   0.039  -0.020   0.019   0.015   0.083  -0.019   0.000  -0.004   0.002  -0.001
 -0.023   0.152  -0.045   0.063   0.016   0.015  -0.077   0.024  -0.039  -0.010  -0.014   0.000   0.005  -0.006   0.005   0.005
  0.052  -0.107   0.011  -0.067  -0.068  -0.025   0.059  -0.006   0.036   0.041   0.022  -0.004  -0.006   0.002  -0.002  -0.000
 -0.019   0.061  -0.028  -0.002   0.007   0.005  -0.040   0.012   0.011  -0.009  -0.007   0.002   0.005  -0.002  -0.006   0.000
 -0.019   0.037  -0.002   0.010   0.009   0.012  -0.026   0.003  -0.007  -0.005   0.001  -0.001   0.005  -0.000   0.000  -0.001
  0.007  -0.025   0.019  -0.021  -0.017  -0.006   0.017  -0.011   0.015   0.012  -0.003   0.002  -0.000   0.006   0.001  -0.000
 -0.007   0.011   0.007   0.005  -0.008   0.004  -0.008  -0.003  -0.003   0.004   0.001  -0.000   0.000   0.001   0.005   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.294   0.383   6.101   6.778
  2        0.294   0.383   6.101   6.778
  3        0.294   0.383   6.101   6.777
  4        0.294   0.383   6.101   6.778
  5        0.294   0.383   6.101   6.777
  6        0.294   0.383   6.101   6.778
  7        0.638   0.047   0.000   0.685
  8        0.638   0.047   0.000   0.685
  9        0.638   0.047   0.000   0.685
 10        0.636   0.049   0.000   0.685
 11        0.636   0.049   0.000   0.685
 12        0.636   0.049   0.000   0.685
 13        0.855   1.699   0.000   2.554
 14        0.855   1.699   0.000   2.554
 15        0.855   1.699   0.000   2.554
 16        0.855   1.699   0.000   2.554
 17        0.855   1.699   0.000   2.554
 18        0.855   1.699   0.000   2.554
 19        0.869   1.794   0.000   2.663
 20        0.869   1.794   0.000   2.663
 21        0.869   1.795   0.000   2.663
 22        0.858   1.806   0.000   2.664
 23        0.858   1.806   0.000   2.664
 24        0.858   1.806   0.000   2.664
 25        0.858   1.806   0.000   2.664
 26        0.858   1.806   0.000   2.664
 27        0.858   1.806   0.000   2.664
 28        0.863   1.693   0.000   2.556
 29        0.863   1.693   0.000   2.556
 30        0.863   1.693   0.000   2.556
 31        0.863   1.693   0.000   2.556
 32        0.863   1.693   0.000   2.556
 33        0.863   1.693   0.000   2.556
 34        0.878   1.764   0.000   2.642
 35        0.878   1.764   0.000   2.642
 36        0.878   1.764   0.000   2.642
 37        1.551   3.559   0.000   5.110
 38        1.551   3.559   0.000   5.110
 39        1.551   3.559   0.000   5.110
 40        1.551   3.559   0.000   5.110
 41        1.551   3.559   0.000   5.110
 42        1.551   3.559   0.000   5.110
 43        1.562   3.600   0.000   5.161
 44        1.562   3.600   0.000   5.161
 45        1.562   3.600   0.000   5.161
 46        1.562   3.600   0.000   5.161
 47        1.562   3.600   0.000   5.161
 48        1.562   3.600   0.000   5.161
 49        1.571   3.569   0.000   5.140
 50        1.571   3.569   0.000   5.140
 51        1.571   3.569   0.000   5.141
 52        1.571   3.569   0.000   5.140
 53        1.571   3.569   0.000   5.141
 54        1.571   3.569   0.000   5.140
------------------------------------------------
tot       54.384 108.815  36.607 199.806
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.025   3.481   3.525
  2        0.019   0.025   3.481   3.525
  3        0.019   0.025   3.482   3.526
  4        0.019   0.025   3.481   3.525
  5        0.019   0.025   3.482   3.526
  6        0.019   0.025   3.481   3.524
  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        0.001   0.004   0.000   0.006
 14        0.001   0.004   0.000   0.006
 15        0.001   0.004   0.000   0.006
 16        0.001   0.004   0.000   0.006
 17        0.001   0.004   0.000   0.006
 18        0.001   0.004   0.000   0.006
 19        0.002   0.017   0.000   0.019
 20        0.002   0.017   0.000   0.019
 21        0.002   0.017   0.000   0.019
 22        0.002   0.013   0.000   0.015
 23        0.002   0.013   0.000   0.015
 24        0.002   0.013   0.000   0.015
 25        0.002   0.013   0.000   0.015
 26        0.002   0.013   0.000   0.015
 27        0.002   0.013   0.000   0.015
 28        0.001   0.008   0.000   0.009
 29        0.001   0.008   0.000   0.009
 30        0.001   0.008   0.000   0.009
 31        0.001   0.008   0.000   0.009
 32        0.001   0.008   0.000   0.009
 33        0.001   0.008   0.000   0.009
 34        0.001   0.001   0.000   0.001
 35        0.001   0.001   0.000   0.001
 36        0.001   0.001   0.000   0.001
 37        0.013   0.084   0.000   0.097
 38        0.013   0.084   0.000   0.096
 39        0.013   0.084   0.000   0.097
 40        0.013   0.084   0.000   0.096
 41        0.013   0.084   0.000   0.097
 42        0.013   0.084   0.000   0.097
 43        0.013   0.097   0.000   0.110
 44        0.013   0.097   0.000   0.110
 45        0.013   0.097   0.000   0.110
 46        0.013   0.097   0.000   0.110
 47        0.013   0.097   0.000   0.110
 48        0.013   0.097   0.000   0.110
 49        0.004   0.053   0.000   0.057
 50        0.004   0.053   0.000   0.057
 51        0.004   0.053   0.000   0.057
 52        0.004   0.053   0.000   0.057
 53        0.004   0.053   0.000   0.057
 54        0.004   0.053   0.000   0.057
------------------------------------------------
tot        0.332   1.760  20.888  22.980
 
    FORLOC:  cpu time    0.0184: real time    0.0183
    FORNL :  cpu time    4.2702: real time    4.2775
    STRESS:  cpu time    5.1150: real time    5.1280
    FORCOR:  cpu time    0.1562: real time    0.1567
    OFIELD:  cpu time    0.0012: real time    0.0038

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

         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)   -4.43167

 E6    (eV) :    -2.9692
 E8    (eV) :    -1.4625
 % E8        : 33.00
    FORVDW:  cpu time    0.2290: real time    0.4446

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   279.05674   279.05674   279.05674
  Ewald   21021.10290 -3851.88021 -3271.12852    -1.89263   -12.13442 -3754.15175
  Hartree 23951.35747  1641.14304  2161.81599    -1.69172   -10.66460 -3367.41735
  E(xc)   -1158.14055 -1162.75016 -1162.64112     0.00531    -0.00526    -0.69187
  Local  -48023.50335  -949.09104 -2047.94895     3.61962    22.70627  7105.18429
  n-local  -706.32646  -679.70512  -680.32453     0.00637     0.01156     4.02223
  augment   357.19435   346.13368   346.39669    -0.02426    -0.00366    -1.68331
  Kinetic  4283.00339  4379.61910  4377.32007    -0.00848     0.09231    14.56051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.00112    -2.71950    -2.74918     0.00005     0.00044     0.19346
  -------------------------------------------------------------------------------------
  Total      -0.25663    -0.19348    -0.20282     0.01424     0.00264     0.01621
  in kB      -0.30826    -0.23240    -0.24362     0.01711     0.00317     0.01947
  external pressure =       -0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1333.85
      direct lattice vectors                 reciprocal lattice vectors
     6.595998984 -0.000036035 -0.996129354     0.151503164  0.038003946 -0.000689320
    -3.333633798 13.159283292 -7.182994050     0.000002186  0.075998935  0.000011726
     0.070471671 -0.002371615 15.357959031     0.009827637  0.038010047  0.065073593

  length of vectors
     6.670792778 15.358230841 15.358120897     0.156198540  0.075998936  0.075999465


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.895E+01 0.174E+03 -.362E+03   0.109E+02 -.173E+03 0.361E+03   -.199E+01 -.115E+01 0.188E+01
   0.492E+02 -.399E+03 0.218E+02   -.472E+02 0.397E+03 -.224E+02   -.218E+01 0.192E+01 0.540E+00
   0.940E+02 0.225E+03 0.320E+03   -.916E+02 -.224E+03 -.319E+03   -.248E+01 -.782E+00 -.141E+01
   -.882E+01 -.174E+03 -.363E+03   0.107E+02 0.173E+03 0.361E+03   -.198E+01 0.114E+01 0.187E+01
   0.490E+02 0.399E+03 0.223E+02   -.469E+02 -.397E+03 -.229E+02   -.218E+01 -.191E+01 0.534E+00
   0.942E+02 -.224E+03 0.320E+03   -.918E+02 0.224E+03 -.319E+03   -.249E+01 0.773E+00 -.142E+01
   -.530E+02 0.356E+02 0.288E+02   0.583E+02 -.374E+02 -.306E+02   -.525E+01 0.174E+01 0.181E+01
   -.622E+02 -.112E-01 -.322E+02   0.679E+02 0.116E-01 0.334E+02   -.570E+01 -.910E-03 -.117E+01
   -.530E+02 -.356E+02 0.288E+02   0.583E+02 0.374E+02 -.306E+02   -.525E+01 -.174E+01 0.181E+01
   0.489E+02 -.532E+02 -.385E+02   -.543E+02 0.549E+02 0.402E+02   0.548E+01 -.162E+01 -.177E+01
   0.627E+02 0.544E-01 0.526E+02   -.685E+02 -.551E-01 -.536E+02   0.590E+01 0.302E-02 0.989E+00
   0.489E+02 0.532E+02 -.384E+02   -.544E+02 -.548E+02 0.401E+02   0.548E+01 0.161E+01 -.177E+01
   0.818E+01 -.103E+03 0.982E+02   -.109E+02 0.106E+03 -.102E+03   0.269E+01 -.372E+01 0.339E+01
   -.610E+00 0.136E+03 0.405E+02   -.171E+01 -.142E+03 -.415E+02   0.232E+01 0.511E+01 0.101E+01
   -.271E+02 -.335E+02 -.135E+03   0.257E+02 0.349E+02 0.141E+03   0.137E+01 -.138E+01 -.537E+01
   0.806E+01 0.103E+03 0.980E+02   -.107E+02 -.107E+03 -.101E+03   0.268E+01 0.372E+01 0.339E+01
   -.498E+00 -.136E+03 0.405E+02   -.183E+01 0.141E+03 -.415E+02   0.233E+01 -.511E+01 0.102E+01
   -.271E+02 0.338E+02 -.135E+03   0.258E+02 -.352E+02 0.141E+03   0.136E+01 0.140E+01 -.536E+01
   -.109E+03 0.279E+02 0.328E+02   0.111E+03 -.284E+02 -.334E+02   -.201E+01 0.497E+00 0.593E+00
   -.116E+03 0.539E-01 -.150E+02   0.119E+03 -.573E-01 0.152E+02   -.214E+01 0.160E-02 -.268E+00
   -.109E+03 -.278E+02 0.328E+02   0.111E+03 0.284E+02 -.334E+02   -.201E+01 -.504E+00 0.601E+00
   0.123E+02 -.143E+03 0.198E+02   -.115E+02 0.144E+03 -.205E+02   -.756E+00 -.687E+00 0.623E+00
   0.260E+02 0.903E+02 0.111E+03   -.252E+02 -.911E+02 -.111E+03   -.782E+00 0.775E+00 0.456E+00
   -.110E+02 0.531E+02 -.135E+03   0.119E+02 -.530E+02 0.135E+03   -.945E+00 -.932E-01 -.712E+00
   0.123E+02 0.144E+03 0.198E+02   -.115E+02 -.144E+03 -.204E+02   -.757E+00 0.676E+00 0.623E+00
   0.261E+02 -.901E+02 0.111E+03   -.253E+02 0.909E+02 -.111E+03   -.768E+00 -.779E+00 0.460E+00
   -.111E+02 -.531E+02 -.135E+03   0.120E+02 0.530E+02 0.135E+03   -.958E+00 0.918E-01 -.713E+00
   -.205E+02 -.222E+03 0.999E+02   0.228E+02 0.225E+03 -.105E+03   -.223E+01 -.298E+01 0.543E+01
   -.131E+02 0.194E+03 0.149E+03   0.161E+02 -.200E+03 -.149E+03   -.296E+01 0.585E+01 0.516E+00
   -.706E+02 0.280E+02 -.232E+03   0.744E+02 -.252E+02 0.237E+03   -.373E+01 -.286E+01 -.459E+01
   -.205E+02 0.223E+03 0.997E+02   0.227E+02 -.226E+03 -.105E+03   -.222E+01 0.298E+01 0.542E+01
   -.132E+02 -.194E+03 0.148E+03   0.162E+02 0.200E+03 -.149E+03   -.296E+01 -.585E+01 0.518E+00
   -.707E+02 -.282E+02 -.232E+03   0.745E+02 0.254E+02 0.237E+03   -.374E+01 0.287E+01 -.459E+01
   0.778E+02 -.135E+03 -.906E+02   -.799E+02 0.136E+03 0.913E+02   0.211E+01 -.637E+00 -.692E+00
   0.113E+03 0.189E+00 0.141E+03   -.115E+03 -.192E+00 -.141E+03   0.227E+01 -.902E-02 0.405E+00
   0.778E+02 0.135E+03 -.905E+02   -.799E+02 -.136E+03 0.912E+02   0.210E+01 0.637E+00 -.698E+00
   -.559E+02 -.537E+02 0.246E+03   0.784E+02 0.323E+02 -.237E+03   -.225E+02 0.214E+02 -.952E+01
   -.102E+03 0.231E+03 -.569E+02   0.124E+03 -.209E+03 0.658E+02   -.224E+02 -.217E+02 -.893E+01
   -.115E+03 -.178E+03 -.149E+03   0.132E+03 0.177E+03 0.121E+03   -.169E+02 0.269E+00 0.277E+02
   -.558E+02 0.535E+02 0.247E+03   0.783E+02 -.321E+02 -.237E+03   -.224E+02 -.214E+02 -.949E+01
   -.102E+03 -.231E+03 -.572E+02   0.124E+03 0.209E+03 0.662E+02   -.224E+02 0.217E+02 -.896E+01
   -.116E+03 0.177E+03 -.149E+03   0.132E+03 -.177E+03 0.121E+03   -.169E+02 -.369E+00 0.277E+02
   -.518E+02 -.193E+03 0.598E+01   0.712E+02 0.177E+03 0.126E+02   -.194E+02 0.163E+02 -.186E+02
   -.263E+02 0.948E+02 0.175E+03   0.430E+02 -.682E+02 -.174E+03   -.168E+02 -.266E+02 -.945E+00
   -.762E+02 0.978E+02 -.157E+03   0.887E+02 -.108E+03 0.130E+03   -.125E+02 0.103E+02 0.270E+02
   -.519E+02 0.194E+03 0.541E+01   0.713E+02 -.178E+03 0.132E+02   -.195E+02 -.163E+02 -.186E+02
   -.263E+02 -.951E+02 0.174E+03   0.431E+02 0.686E+02 -.173E+03   -.168E+02 0.266E+02 -.103E+01
   -.764E+02 -.981E+02 -.157E+03   0.889E+02 0.108E+03 0.130E+03   -.125E+02 -.103E+02 0.270E+02
   0.152E+03 -.490E+03 0.310E+02   -.191E+03 0.511E+03 -.259E+02   0.384E+02 -.215E+02 -.510E+01
   0.204E+03 0.291E+03 0.371E+03   -.245E+03 -.303E+03 -.383E+03   0.410E+02 0.113E+02 0.122E+02
   0.772E+02 0.198E+03 -.467E+03   -.113E+03 -.208E+03 0.492E+03   0.355E+02 0.101E+02 -.245E+02
   0.152E+03 0.490E+03 0.310E+02   -.191E+03 -.511E+03 -.259E+02   0.384E+02 0.215E+02 -.510E+01
   0.204E+03 -.291E+03 0.371E+03   -.245E+03 0.302E+03 -.383E+03   0.411E+02 -.113E+02 0.122E+02
   0.771E+02 -.199E+03 -.468E+03   -.113E+03 0.209E+03 0.492E+03   0.355E+02 -.101E+02 -.245E+02
 -----------------------------------------------------------------------------------------------
   0.134E+02 0.226E+00 -.189E+01   -.426E-13 0.199E-12 0.341E-12   -.134E+02 -.226E+00 0.189E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.12793      4.01937      8.58269         0.002478      0.006213      0.007422
      4.12403      5.32273      6.94124         0.001322      0.008571     -0.015774
      1.82983      3.81399      6.64507         0.002716     -0.011824      0.000625
      3.13708      9.13862      0.40602         0.006303     -0.008606      0.015150
      0.79002      7.83398     -0.23968         0.000864     -0.005446     -0.011355
     -1.50481      9.34275     -0.53418         0.001511      0.010158      0.000962
      3.27504      6.39565      3.23969         0.016651     -0.003130     -0.004304
      1.69041     -0.00049      7.64159         0.016223     -0.000616      0.001900
     -0.05864      6.76193     -3.94003         0.015719      0.003553     -0.005332
     -1.24988      7.77249      4.72703         0.018595     -0.013535     -0.010531
      0.07204     13.15804     -1.40682         0.018566      0.002375      0.008173
      2.08281      5.38364     11.90775         0.016282      0.010401     -0.006068
      1.82172      6.24951      4.81529         0.004074     -0.000316     -0.003189
     -0.04410      1.23363      7.35231         0.003659     -0.000522      0.006835
      4.83521      5.67161      9.88300         0.005599      0.011684     -0.001377
     -1.51151      6.90703     -2.36414         0.004023      0.007064     -0.005005
      3.21808     11.92413     -0.82512         0.006183      0.009544      0.009187
      1.50239      7.48383      2.70132         0.006867     -0.004206      0.002736
      2.29314      6.72196      3.57854         0.000065     -0.005875     -0.006283
      0.62408     -0.00065      7.42153         0.006437     -0.001748      0.002612
     -1.04057      6.43550     -3.60136         0.004883      0.003453     -0.001352
      0.50392      6.66289      5.24454         0.001227     -0.006727     -0.014210
      5.12979      1.22401      6.09368         0.000523     -0.008926      0.006925
      3.51962      5.26823     10.32818         0.010652      0.015256     -0.000654
      3.76690      6.49356     -2.93104        -0.005102     -0.000422     -0.011630
      1.79573     11.93356     -1.08682         0.010758      0.007902      0.010309
      0.18714      7.88763      3.14699         0.000224     -0.014382      0.000002
     -0.14773      6.16551      6.44608        -0.002673      0.009943      0.002900
      4.29789      2.41726      6.10205        -0.006960     -0.001191     -0.003740
      2.55909      4.57362      9.48510         0.005937     -0.007778      0.004659
      3.11522      6.98980     -1.72890        -0.006025     -0.005790      0.000704
      0.96422     10.74000     -1.07557         0.003528      0.007613     -0.010411
     -0.77323      8.58354      2.30473        -0.001159      0.005710      0.012699
     -0.25006      7.48073      4.40572         0.000862     -0.003795     -0.004744
      4.48109     -0.00077      5.95296        -0.000913     -0.011925      0.010503
      3.01268      5.67666     -3.77053        -0.004093      0.005445     -0.010487
      2.56892      5.38757      5.50667        -0.003777     -0.013082     -0.013213
      0.63631      2.35327      7.60299         0.001893     -0.005079      0.015943
     -1.30285      5.41595      9.65257        -0.005674      0.014090     -0.002515
     -0.76460      7.76960     -1.67307        -0.002742      0.010457     -0.013022
     -2.69672     10.80529      0.42288        -0.001993      0.002136      0.014825
      1.95995      7.74152      1.47517        -0.001941     -0.018573     -0.003833
      0.49656      5.26709      7.14911        -0.014175     -0.002336     -0.017818
      4.88121      3.55189      6.39973        -0.005774     -0.010717      0.015538
      2.91089      4.33811      8.24506        -0.014904      0.014923      0.010843
      3.75981      7.88750     -1.02543        -0.010648      0.006866     -0.015194
      1.54842      9.60598     -0.77652        -0.014841      0.012261      0.010831
     -0.42242      8.81962      1.06476        -0.009566     -0.017764      0.007656
     -1.31372      6.53628      6.78962        -0.013114     -0.007733      0.010158
      3.04667      2.37514      5.88329        -0.009727      0.006431      0.005421
      1.40381      4.24510      9.89971        -0.017948     -0.001974     -0.003977
      1.94885      6.61955     -1.38581        -0.008892      0.007173      0.005008
     -0.28673     10.78150     -1.29450        -0.016468     -0.008154      0.004253
     -1.92835      8.91232      2.72026        -0.015517      0.002952     -0.008761
 -----------------------------------------------------------------------------------
    total drift:                               -0.003481      0.000537      0.000829


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -414.54455592 eV

  energy  without entropy=     -414.54455592  energy(sigma->0) =     -414.54455592
 


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


    POTLOK:  cpu time    0.2109: real time    0.2139


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


 stress matrix after NEB project (eV)
     -0.25663      0.01424      0.01621
      0.01424     -0.19348      0.00264
      0.01621      0.00264     -0.20282
  FORCES: max atom, RMS     0.025295    0.015592
  FORCE total and by dimension    0.114579    0.018595
  Stress total and by dimension    0.381285    0.256634
 writing wavefunctions
     LOOP+:  cpu time   47.1224: real time   47.6130
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.294   0.383   6.101   6.778
  2        0.294   0.383   6.101   6.778
  3        0.294   0.383   6.101   6.777
  4        0.294   0.383   6.101   6.778
  5        0.294   0.383   6.101   6.777
  6        0.294   0.383   6.101   6.778
  7        0.638   0.047   0.000   0.685
  8        0.638   0.047   0.000   0.685
  9        0.638   0.047   0.000   0.685
 10        0.636   0.049   0.000   0.685
 11        0.636   0.049   0.000   0.685
 12        0.636   0.049   0.000   0.685
 13        0.855   1.699   0.000   2.554
 14        0.855   1.699   0.000   2.554
 15        0.855   1.699   0.000   2.554
 16        0.855   1.699   0.000   2.554
 17        0.855   1.699   0.000   2.554
 18        0.855   1.699   0.000   2.554
 19        0.869   1.794   0.000   2.663
 20        0.869   1.794   0.000   2.663
 21        0.869   1.795   0.000   2.663
 22        0.858   1.806   0.000   2.664
 23        0.858   1.806   0.000   2.664
 24        0.858   1.806   0.000   2.664
 25        0.858   1.806   0.000   2.664
 26        0.858   1.806   0.000   2.664
 27        0.858   1.806   0.000   2.664
 28        0.863   1.693   0.000   2.556
 29        0.863   1.693   0.000   2.556
 30        0.863   1.693   0.000   2.556
 31        0.863   1.693   0.000   2.556
 32        0.863   1.693   0.000   2.556
 33        0.863   1.693   0.000   2.556
 34        0.878   1.764   0.000   2.642
 35        0.878   1.764   0.000   2.642
 36        0.878   1.764   0.000   2.642
 37        1.551   3.559   0.000   5.110
 38        1.551   3.559   0.000   5.110
 39        1.551   3.559   0.000   5.110
 40        1.551   3.559   0.000   5.110
 41        1.551   3.559   0.000   5.110
 42        1.551   3.559   0.000   5.110
 43        1.562   3.600   0.000   5.161
 44        1.562   3.600   0.000   5.161
 45        1.562   3.600   0.000   5.161
 46        1.562   3.600   0.000   5.161
 47        1.562   3.600   0.000   5.161
 48        1.562   3.600   0.000   5.161
 49        1.571   3.569   0.000   5.140
 50        1.571   3.569   0.000   5.140
 51        1.571   3.569   0.000   5.141
 52        1.571   3.569   0.000   5.140
 53        1.571   3.569   0.000   5.141
 54        1.571   3.569   0.000   5.140
------------------------------------------------
tot       54.384 108.815  36.607 199.806
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.025   3.481   3.525
  2        0.019   0.025   3.481   3.525
  3        0.019   0.025   3.482   3.526
  4        0.019   0.025   3.481   3.525
  5        0.019   0.025   3.482   3.526
  6        0.019   0.025   3.481   3.524
  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        0.001   0.004   0.000   0.006
 14        0.001   0.004   0.000   0.006
 15        0.001   0.004   0.000   0.006
 16        0.001   0.004   0.000   0.006
 17        0.001   0.004   0.000   0.006
 18        0.001   0.004   0.000   0.006
 19        0.002   0.017   0.000   0.019
 20        0.002   0.017   0.000   0.019
 21        0.002   0.017   0.000   0.019
 22        0.002   0.013   0.000   0.015
 23        0.002   0.013   0.000   0.015
 24        0.002   0.013   0.000   0.015
 25        0.002   0.013   0.000   0.015
 26        0.002   0.013   0.000   0.015
 27        0.002   0.013   0.000   0.015
 28        0.001   0.008   0.000   0.009
 29        0.001   0.008   0.000   0.009
 30        0.001   0.008   0.000   0.009
 31        0.001   0.008   0.000   0.009
 32        0.001   0.008   0.000   0.009
 33        0.001   0.008   0.000   0.009
 34        0.001   0.001   0.000   0.001
 35        0.001   0.001   0.000   0.001
 36        0.001   0.001   0.000   0.001
 37        0.013   0.084   0.000   0.097
 38        0.013   0.084   0.000   0.096
 39        0.013   0.084   0.000   0.097
 40        0.013   0.084   0.000   0.096
 41        0.013   0.084   0.000   0.097
 42        0.013   0.084   0.000   0.097
 43        0.013   0.097   0.000   0.110
 44        0.013   0.097   0.000   0.110
 45        0.013   0.097   0.000   0.110
 46        0.013   0.097   0.000   0.110
 47        0.013   0.097   0.000   0.110
 48        0.013   0.097   0.000   0.110
 49        0.004   0.053   0.000   0.057
 50        0.004   0.053   0.000   0.057
 51        0.004   0.053   0.000   0.057
 52        0.004   0.053   0.000   0.057
 53        0.004   0.053   0.000   0.057
 54        0.004   0.053   0.000   0.057
------------------------------------------------
tot        0.332   1.760  20.888  22.980
 

 total amount of memory used by VASP on root node   113348. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19753. kBytes
   fftplans  :       4140. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      47913. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       91.408
                            User time (sec):       89.312
                          System time (sec):        2.096
                         Elapsed time (sec):       94.557
  
                   Maximum memory used (kb):      240572.
                   Average memory used (kb):           0.
  
                          Minor page faults:        59665
                          Major page faults:            6
                 Voluntary context switches:        26543
