 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.01  04:56:19
 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  0.207  0.329  0.223-  50 2.01  38 2.03  46 2.05  42 2.10  52 2.11   3 2.72   5 2.73
   2  0.832  0.689  0.762-  56 1.85  47 2.08  51 2.12  53 2.12  39 2.13  43 2.34   4 2.76
   3  0.880  0.398  0.172-  40 2.02  52 2.03  48 2.05  38 2.09  54 2.12   1 2.72   5 2.73
   4  0.110  0.599  0.824-  39 2.00  41 2.00  53 2.00  49 2.01  55 2.14   2 2.76   6 2.84
   5  0.483  0.277  0.103-  54 2.02  42 2.02  44 2.04  40 2.10  50 2.12   1 2.73   3 2.73
   6  0.521  0.728  0.904-  55 1.98  51 1.99  45 2.03  41 2.05  43 2.06   4 2.84
   7  0.379  0.024  0.066-  26 1.09
   8  0.618  0.978  0.946-  27 1.09
   9  0.360  0.540  0.478-  28 1.09
  10  0.644  0.461  0.520-  29 1.09
  11  0.179  0.558  0.033-  30 1.09
  12  0.815  0.435  0.956-  31 1.09
  13  0.967  0.763  0.661-  56 0.97
  14  0.910  0.086  0.042-  27 1.41  20 1.43  32 1.46
  15  0.085  0.916  0.975-  26 1.40  21 1.43  33 1.47
  16  0.175  0.549  0.584-  28 1.40  23 1.43  35 1.47
  17  0.829  0.453  0.413-  29 1.40  22 1.43  34 1.47
  18  0.372  0.460  0.043-  30 1.40  24 1.43  36 1.47
  19  0.619  0.530  0.943-  31 1.40  25 1.43  37 1.48
  20  0.131  0.101  0.076-  50 1.35  26 1.40  14 1.43
  21  0.865  0.901  0.939-  51 1.35  27 1.39  15 1.43
  22  0.036  0.474  0.400-  52 1.35  28 1.40  17 1.43
  23  0.968  0.526  0.597-  53 1.35  29 1.40  16 1.43
  24  0.558  0.425  0.023-  54 1.34  31 1.40  18 1.43
  25  0.437  0.567  0.967-  55 1.35  30 1.40  19 1.43
  26  0.211  0.014  0.040-   7 1.09  15 1.40  20 1.40
  27  0.785  0.988  0.972-   8 1.09  21 1.39  14 1.41
  28  0.202  0.522  0.487-   9 1.09  16 1.40  22 1.40
  29  0.802  0.478  0.510-  10 1.09  23 1.40  17 1.40
  30  0.319  0.531  0.016-  11 1.09  25 1.40  18 1.40
  31  0.675  0.462  0.973-  12 1.09  19 1.40  24 1.40
  32  0.802  0.169  0.077-  44 1.27  38 1.31  14 1.46
  33  0.188  0.831  0.947-  45 1.27  39 1.30  15 1.47
  34  0.637  0.409  0.331-  46 1.27  40 1.31  17 1.47
  35  0.361  0.605  0.670-  47 1.26  41 1.30  16 1.47
  36  0.227  0.424  0.090-  48 1.27  42 1.31  18 1.47
  37  0.750  0.561  0.888-  49 1.28  43 1.29  19 1.48
  38  0.900  0.257  0.157-  32 1.31   1 2.03   3 2.09
  39  0.066  0.740  0.897-  33 1.30   4 2.00   2 2.13
  40  0.646  0.404  0.244-  34 1.31   3 2.02   5 2.10
  41  0.334  0.630  0.761-  35 1.30   4 2.00   6 2.05
  42  0.243  0.343  0.097-  36 1.31   5 2.02   1 2.10
  43  0.700  0.622  0.858-  37 1.29   6 2.06   2 2.34
  44  0.613  0.157  0.034-  32 1.27   5 2.04
  45  0.385  0.845  0.971-  33 1.27   6 2.03
  46  0.461  0.379  0.343-  34 1.27   1 2.05
  47  0.542  0.628  0.658-  35 1.26   2 2.08
  48  0.081  0.467  0.120-  36 1.27   3 2.05
  49  0.914  0.527  0.870-  37 1.28   4 2.01
  50  0.266  0.192  0.139-  20 1.35   1 2.01   5 2.12
  51  0.731  0.809  0.874-  21 1.35   6 1.99   2 2.12
  52  0.079  0.451  0.309-  22 1.35   3 2.03   1 2.11
  53  0.921  0.549  0.687-  23 1.35   4 2.00   2 2.12
  54  0.628  0.361  0.049-  24 1.34   5 2.02   3 2.12
  55  0.371  0.635  0.944-  25 1.35   6 1.98   4 2.14
  56  0.011  0.760  0.723-  13 0.97   2 1.85
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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
  0.018810  0.019238  0.033325      2.000000
  0.056431  0.024738  0.042837      2.000000
 -0.056431  0.008239  0.014301      2.000000
 -0.018810  0.013738  0.023813      2.000000
  0.018810 -0.013738  0.014277      2.000000
  0.056431 -0.008239  0.023789      2.000000
 -0.056431 -0.024738 -0.004747      2.000000
 -0.018810 -0.019238  0.004765      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    180
   number of dos      NEDOS =    301   number of ions     NIONS =     56
   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=  19589
   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   7  24  19
 NGX,Y,Z   is equivalent  to a cutoff of  12.51, 13.02, 13.02 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 26.04, 26.04 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    49 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.  12.36 28.49 28.48*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=  -0.101E-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 =     265.0000    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 =  0.14E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.62       159.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957956  1.810275 12.485798  0.917680
  Thomas-Fermi vector in A             =   2.087021
 
 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           47
 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 :     1322.61
      direct lattice vectors                 reciprocal lattice vectors
     6.645240000  0.000000000  0.000000000     0.150483654  0.021998793  0.038048484
    -2.216526636 15.162242487  0.000000000     0.000000000  0.065953305  0.038096687
    -2.210541205 -7.582454294 13.126808544     0.000000000  0.000000000  0.076179979

  length of vectors
     6.645240000 15.323400000 15.319700000     0.156770419  0.076165583  0.076179979


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1322.61
      direct lattice vectors                 reciprocal lattice vectors
     6.645240000  0.000000000  0.000000000     0.150483654  0.021998793  0.038048484
    -2.216526636 15.162242487  0.000000000     0.000000000  0.065953305  0.038096687
    -2.210541205 -7.582454294 13.126808544     0.000000000  0.000000000  0.076179979

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01881046  0.01923818  0.03332523       0.125
   0.05643137  0.02473787  0.04283735       0.125
  -0.05643137  0.00823878  0.01430099       0.125
  -0.01881046  0.01373848  0.02381311       0.125
   0.01881046 -0.01373848  0.01427688       0.125
   0.05643137 -0.00823878  0.02378900       0.125
  -0.05643137 -0.02473787 -0.00474736       0.125
  -0.01881046 -0.01923818  0.00476476       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) 
   0.20691503  0.32878834  0.22340769
   0.83217630  0.68919139  0.76203519
   0.88017875  0.39805591  0.17198392
   0.10954612  0.59938789  0.82371278
   0.48292185  0.27716659  0.10258777
   0.52138611  0.72772023  0.90426930
   0.37859906  0.02417267  0.06569533
   0.61823495  0.97801734  0.94569064
   0.36000709  0.53969841  0.47761952
   0.64424955  0.46129648  0.51988036
   0.17855210  0.55752921  0.03326932
   0.81502357  0.43516804  0.95562375
   0.96690481  0.76285655  0.66092531
   0.90998035  0.08630020  0.04153332
   0.08536702  0.91611253  0.97456971
   0.17479118  0.54942888  0.58424407
   0.82853495  0.45317814  0.41317583
   0.37168197  0.45999050  0.04337612
   0.61857400  0.53037346  0.94324222
   0.13104656  0.10122542  0.07572671
   0.86496117  0.90124885  0.93855410
   0.03551409  0.47422186  0.39956018
   0.96828458  0.52583385  0.59706135
   0.55805434  0.42535667  0.02318919
   0.43674483  0.56739461  0.96676279
   0.21133104  0.01442814  0.03995183
   0.78513043  0.98771894  0.97237039
   0.20232425  0.52199226  0.48652496
   0.80197616  0.47772227  0.51048128
   0.31894062  0.53095690  0.01642440
   0.67510077  0.46198353  0.97294174
   0.80207232  0.16890347  0.07691512
   0.18757597  0.83099492  0.94694228
   0.63718657  0.40917546  0.33103629
   0.36147676  0.60500847  0.67044324
   0.22657739  0.42381883  0.08958232
   0.74992582  0.56090592  0.88761255
   0.90017906  0.25719411  0.15692009
   0.06621827  0.73991142  0.89723408
   0.64625405  0.40369117  0.24381859
   0.33419156  0.62991786  0.76100523
   0.24305293  0.34321295  0.09672039
   0.69954959  0.62216413  0.85759611
   0.61336141  0.15685450  0.03444478
   0.38549694  0.84548664  0.97139834
   0.46050173  0.37859305  0.34292189
   0.54181863  0.62845972  0.65848450
   0.08097967  0.46667386  0.12038874
   0.91354454  0.52693848  0.87033417
   0.26600998  0.19217271  0.13944288
   0.73138863  0.80931359  0.87363124
   0.07903005  0.45103729  0.30911322
   0.92059657  0.54937047  0.68686840
   0.62760387  0.36072360  0.04939281
   0.37148485  0.63518064  0.94377395
   0.01110097  0.76022346  0.72272936
 
 position of ions in cartesian coordinates  (Angst):
   0.15238000  3.29119000  2.93263000
   2.31789000  4.67159000 10.00309000
   4.58652000  4.73136000  2.25760000
  -2.42145000  2.84230000 10.81272000
   2.36801000  3.42460000  1.34665000
  -0.14720000  4.17729000 11.87017000
   2.31708000 -0.13162000  0.86237000
  -0.14997000  7.65828000 12.41390000
   0.14028000  4.56151000  6.26962000
   2.10950000  3.05232000  6.82437000
  -0.12280000  8.20113000  0.43672000
   2.33902000 -0.64785000 12.54429000
   3.27342000  6.55518000  8.67584000
   5.76394000  0.99358000  0.54520000
  -3.61763000  6.50069000 12.79299000
  -1.34779000  3.90057000  7.66926000
   3.58799000  3.73831000  5.42368000
   1.35445000  6.64559000  0.56939000
   0.84991000  0.88956000 12.38176000
   0.47907000  0.96061000  0.99405000
   1.67552000  6.54841000 12.32022000
  -1.69837000  4.16062000  5.24495000
   3.94913000  3.44563000  7.83751000
   2.71433000  6.27353000  0.30440000
  -0.49244000  1.27254000 12.69051000
   1.28405000 -0.08417000  0.52444000
   0.87861000  7.60308000 12.76412000
  -0.88800000  4.22552000  6.38652000
   3.14200000  3.37264000  6.70099000
   0.90625000  7.92596000  0.21560000
   1.31148000 -0.37258000 12.77162000
   4.78556000  1.97775000  1.00965000
  -2.68869000  5.41960000 12.43033000
   2.59554000  3.69395000  4.34545000
  -0.42096000  4.08968000  8.80078000
   0.36823000  5.74679000  1.17593000
   1.77807000  1.77431000 11.65152000
   5.06495000  2.70980000  2.05986000
  -3.18337000  4.41548000 11.77782000
   2.86075000  4.27212000  3.20056000
  -0.85768000  3.78068000  9.98957000
   0.64060000  4.47050000  1.26963000
   1.37388000  2.93072000 11.25750000
   3.65212000  2.11709000  0.45215000
  -1.45964000  5.45389000 12.75136000
   1.46294000  3.14013000  4.50147000
   0.75191000  4.53593000  8.64380000
  -0.76239000  6.16298000  1.58032000
   2.97884000  1.39030000 11.42471000
   1.03350000  1.85645000  1.83044000
   1.13519000  5.64674000 11.46799000
  -1.15787000  4.49490000  4.05767000
   3.38154000  3.12154000  9.01639000
   3.26184000  5.09486000  0.64837000
  -1.02554000  2.47464000 12.38874000
  -3.20891000  6.04663000  9.48713000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   35631
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   35552
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   35601
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   35625
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   35629
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   35603
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   35610
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   35631

 maximum and minimum number of plane-waves per node :      3586     3528

 maximum number of plane-waves:     35631
 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   115512. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19649. kBytes
   fftplans  :       4140. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      50181. kBytes
 
     INWAV:  cpu time    6.2270: real time    6.2411
 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          466 (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    0.0047: real time    0.0054


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


    POTLOK:  cpu time    0.1356: real time    0.1433
    SETDIJ:  cpu time    0.0364: real time    0.0418
    TRIAL :  cpu time    4.8330: real time    4.8904
    CORREC:  cpu time    1.5761: real time    1.5776
    CHARGE:  cpu time    0.2793: real time    0.2792
    --------------------------------------------
      LOOP:  cpu time    6.8752: real time    6.9474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4207732E+03  (-0.3069082E-06)
 number of electron     265.0000002 magnetization      24.9999996
 augmentation part       40.0505094 magnetization      17.3992211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.19151580
  Ewald energy   TEWEN  =     14738.70812698
  -Hartree energ DENC   =    -29020.47282196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       924.83303026
  PAW double counting   =     23782.31119537   -23896.54383599
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2643.46044331
  atomic energy  EATOM  =     15399.66006380
  ---------------------------------------------------
  free energy    TOTEN  =      -420.77316907 eV

  energy without entropy =     -420.77316907  energy(sigma->0) =     -420.77316907


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




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


    POTLOK:  cpu time    0.1250: real time    0.1262
    SETDIJ:  cpu time    0.0115: real time    0.0115
    TRIAL :  cpu time    4.8542: real time    4.8555
    CORREC:  cpu time    1.5809: real time    1.5815
    CHARGE:  cpu time    0.2795: real time    0.2795
    --------------------------------------------
      LOOP:  cpu time    6.8532: real time    6.8559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3001587E-06  (-0.2256976E-06)
 number of electron     265.0000002 magnetization      24.9999996
 augmentation part       40.0504984 magnetization      17.3992128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.19151580
  Ewald energy   TEWEN  =     14738.70812698
  -Hartree energ DENC   =    -29020.46855394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       924.83297198
  PAW double counting   =     23782.29066571   -23896.52243315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2643.46552655
  atomic energy  EATOM  =     15399.66006380
  ---------------------------------------------------
  free energy    TOTEN  =      -420.77316937 eV

  energy without entropy =     -420.77316937  energy(sigma->0) =     -420.77316937


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


  average scaling for gradient   1.0113


 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 -51.5658       2 -52.0269       3 -51.5602       4 -51.9256       5 -51.5726
       6 -51.9339       7 -39.3487       8 -39.2542       9 -39.3704      10 -39.3374
      11 -39.3919      12 -39.3784      13 -41.0251      14 -56.6400      15 -56.6176
      16 -56.6674      17 -56.6888      18 -56.7135      19 -56.6798      20 -57.6146
      21 -57.5373      22 -57.6406      23 -57.5822      24 -57.6750      25 -57.6415
      26 -56.1391      27 -56.0997      28 -56.1760      29 -56.1447      30 -56.2092
      31 -56.1982      32 -59.3742      33 -59.3648      34 -59.4068      35 -59.4285
      36 -59.4196      37 -59.3085      38 -78.6260      39 -78.4851      40 -78.6463
      41 -78.6603      42 -78.6511      43 -78.2206      44 -78.0818      45 -78.0923
      46 -78.0974      47 -78.0419      48 -78.1154      49 -77.9827      50 -77.8262
      51 -77.7514      52 -77.8308      53 -77.8131      54 -77.8477      55 -77.9498
      56 -76.5462
 
 
 
 E-fermi :  -1.4622     XC(G=0):  -4.8332     alpha+bet : -3.7437


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9505      1.00000
      2     -24.8960      1.00000
      3     -24.8493      1.00000
      4     -24.8237      1.00000
      5     -24.8003      1.00000
      6     -24.6463      1.00000
      7     -22.9472      1.00000
      8     -22.8808      1.00000
      9     -22.8591      1.00000
     10     -22.8345      1.00000
     11     -22.8019      1.00000
     12     -22.7440      1.00000
     13     -22.4618      1.00000
     14     -22.4385      1.00000
     15     -22.4329      1.00000
     16     -22.4189      1.00000
     17     -22.3960      1.00000
     18     -22.2520      1.00000
     19     -20.5762      1.00000
     20     -18.5279      1.00000
     21     -18.4773      1.00000
     22     -18.4495      1.00000
     23     -16.7158      1.00000
     24     -16.6886      1.00000
     25     -16.6593      1.00000
     26     -15.2696      1.00000
     27     -15.2044      1.00000
     28     -15.1778      1.00000
     29     -14.2199      1.00000
     30     -14.1974      1.00000
     31     -14.1690      1.00000
     32     -12.4092      1.00000
     33     -12.3247      1.00000
     34     -12.3079      1.00000
     35     -12.2189      1.00000
     36     -12.1461      1.00000
     37     -12.0683      1.00000
     38     -11.6459      1.00000
     39     -11.5340      1.00000
     40     -11.3034      1.00000
     41     -10.8386      1.00000
     42     -10.7427      1.00000
     43     -10.6975      1.00000
     44     -10.4560      1.00000
     45     -10.3705      1.00000
     46     -10.2773      1.00000
     47     -10.0355      1.00000
     48      -9.9804      1.00000
     49      -9.9257      1.00000
     50      -9.7372      1.00000
     51      -9.6788      1.00000
     52      -9.5911      1.00000
     53      -9.4314      1.00000
     54      -9.3646      1.00000
     55      -9.2882      1.00000
     56      -9.1852      1.00000
     57      -9.1359      1.00000
     58      -9.0878      1.00000
     59      -9.0104      1.00000
     60      -8.8190      1.00000
     61      -8.8004      1.00000
     62      -8.6654      1.00000
     63      -8.5532      1.00000
     64      -8.4808      1.00000
     65      -8.3322      1.00000
     66      -8.1732      1.00000
     67      -8.0046      1.00000
     68      -7.9758      1.00000
     69      -7.8006      1.00000
     70      -7.6968      1.00000
     71      -7.6791      1.00000
     72      -7.6291      1.00000
     73      -7.6242      1.00000
     74      -7.5699      1.00000
     75      -7.4780      1.00000
     76      -7.4452      1.00000
     77      -7.3549      1.00000
     78      -6.9696      1.00000
     79      -6.9266      1.00000
     80      -6.8781      1.00000
     81      -6.7960      1.00000
     82      -6.6857      1.00000
     83      -6.6640      1.00000
     84      -6.6261      1.00000
     85      -6.5234      1.00000
     86      -6.3826      1.00000
     87      -6.2597      1.00000
     88      -6.2082      1.00000
     89      -6.0636      1.00000
     90      -6.0018      1.00000
     91      -5.9614      1.00000
     92      -5.9141      1.00000
     93      -5.8472      1.00000
     94      -5.7303      1.00000
     95      -5.6672      1.00000
     96      -5.6504      1.00000
     97      -5.5525      1.00000
     98      -5.4853      1.00000
     99      -5.3904      1.00000
    100      -5.3818      1.00000
    101      -5.3573      1.00000
    102      -5.3181      1.00000
    103      -5.2408      1.00000
    104      -5.1196      1.00000
    105      -5.0840      1.00000
    106      -4.9923      1.00000
    107      -4.8966      1.00000
    108      -4.8051      1.00000
    109      -4.7468      1.00000
    110      -4.6177      1.00000
    111      -4.5436      1.00000
    112      -4.4898      1.00000
    113      -4.4594      1.00000
    114      -4.4151      1.00000
    115      -4.3498      1.00000
    116      -4.3360      1.00000
    117      -4.3112      1.00000
    118      -4.2961      1.00000
    119      -4.2586      1.00000
    120      -4.1751      1.00000
    121      -4.0738      1.00000
    122      -3.9702      1.00000
    123      -3.9411      1.00000
    124      -3.8761      1.00000
    125      -3.8360      1.00000
    126      -3.7674      1.00000
    127      -3.6969      1.00000
    128      -3.6028      1.00000
    129      -3.5660      1.00000
    130      -3.5442      1.00000
    131      -3.4677      1.00000
    132      -3.4240      1.00000
    133      -3.3629      1.00000
    134      -3.2831      1.00000
    135      -3.1976      1.00000
    136      -3.0304      1.00000
    137      -2.7509      1.00000
    138      -2.7233      1.00000
    139      -2.6782      1.00000
    140      -2.4426      1.00000
    141      -2.3380      1.00000
    142      -2.2472      1.00000
    143      -1.9778      1.00000
    144      -1.8993      1.00000
    145      -1.8101      1.00000
    146      -0.2466      0.00000
    147      -0.2202      0.00000
    148      -0.1932      0.00000
    149       1.4364      0.00000
    150       1.4659      0.00000
    151       1.4904      0.00000
    152       1.7942      0.00000
    153       1.8269      0.00000
    154       1.8676      0.00000
    155       1.9920      0.00000
    156       2.0842      0.00000
    157       2.3898      0.00000
    158       2.7222      0.00000
    159       2.9718      0.00000
    160       3.1979      0.00000
    161       3.3628      0.00000
    162       3.4022      0.00000
    163       3.5078      0.00000
    164       3.6775      0.00000
    165       3.7289      0.00000
    166       3.7837      0.00000
    167       3.9232      0.00000
    168       4.1154      0.00000
    169       4.1651      0.00000
    170       4.3128      0.00000
    171       4.3556      0.00000
    172       4.4713      0.00000
    173       4.5467      0.00000
    174       4.8410      0.00000
    175       4.9058      0.00000
    176       5.0235      0.00000
    177       5.1007      0.00000
    178       5.1894      0.00000
    179       5.3228      0.00000
    180       5.5250      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9165      1.00000
      2     -24.8702      1.00000
      3     -24.8622      1.00000
      4     -24.8273      1.00000
      5     -24.8166      1.00000
      6     -24.6535      1.00000
      7     -22.9761      1.00000
      8     -22.9144      1.00000
      9     -22.8986      1.00000
     10     -22.8736      1.00000
     11     -22.8008      1.00000
     12     -22.7771      1.00000
     13     -22.4399      1.00000
     14     -22.4173      1.00000
     15     -22.4025      1.00000
     16     -22.3933      1.00000
     17     -22.3681      1.00000
     18     -22.2285      1.00000
     19     -20.5761      1.00000
     20     -18.5187      1.00000
     21     -18.4719      1.00000
     22     -18.4443      1.00000
     23     -16.7046      1.00000
     24     -16.6845      1.00000
     25     -16.6528      1.00000
     26     -15.2737      1.00000
     27     -15.2173      1.00000
     28     -15.1983      1.00000
     29     -14.1969      1.00000
     30     -14.1765      1.00000
     31     -14.1429      1.00000
     32     -12.4341      1.00000
     33     -12.3474      1.00000
     34     -12.3197      1.00000
     35     -12.2232      1.00000
     36     -12.1731      1.00000
     37     -12.1069      1.00000
     38     -11.6542      1.00000
     39     -11.5471      1.00000
     40     -11.4470      1.00000
     41     -10.8025      1.00000
     42     -10.6793      1.00000
     43     -10.6396      1.00000
     44     -10.4692      1.00000
     45     -10.4180      1.00000
     46     -10.3255      1.00000
     47     -10.0639      1.00000
     48     -10.0169      1.00000
     49      -9.9755      1.00000
     50      -9.6851      1.00000
     51      -9.6126      1.00000
     52      -9.5225      1.00000
     53      -9.4150      1.00000
     54      -9.3829      1.00000
     55      -9.2668      1.00000
     56      -9.1334      1.00000
     57      -9.0573      1.00000
     58      -9.0108      1.00000
     59      -8.9166      1.00000
     60      -8.8488      1.00000
     61      -8.7450      1.00000
     62      -8.6292      1.00000
     63      -8.6068      1.00000
     64      -8.5288      1.00000
     65      -8.3315      1.00000
     66      -8.2179      1.00000
     67      -8.0096      1.00000
     68      -7.9257      1.00000
     69      -7.9089      1.00000
     70      -7.8611      1.00000
     71      -7.8206      1.00000
     72      -7.7706      1.00000
     73      -7.5877      1.00000
     74      -7.5319      1.00000
     75      -7.3978      1.00000
     76      -7.3468      1.00000
     77      -7.2657      1.00000
     78      -6.9245      1.00000
     79      -6.8999      1.00000
     80      -6.8278      1.00000
     81      -6.7701      1.00000
     82      -6.7484      1.00000
     83      -6.7236      1.00000
     84      -6.6218      1.00000
     85      -6.5970      1.00000
     86      -6.4685      1.00000
     87      -6.2908      1.00000
     88      -6.1200      1.00000
     89      -6.0199      1.00000
     90      -5.9638      1.00000
     91      -5.9013      1.00000
     92      -5.8033      1.00000
     93      -5.7779      1.00000
     94      -5.6984      1.00000
     95      -5.6717      1.00000
     96      -5.6377      1.00000
     97      -5.5633      1.00000
     98      -5.4667      1.00000
     99      -5.4238      1.00000
    100      -5.3833      1.00000
    101      -5.2877      1.00000
    102      -5.2357      1.00000
    103      -5.1797      1.00000
    104      -5.1050      1.00000
    105      -5.0296      1.00000
    106      -4.9821      1.00000
    107      -4.9531      1.00000
    108      -4.8490      1.00000
    109      -4.7733      1.00000
    110      -4.6743      1.00000
    111      -4.6123      1.00000
    112      -4.5363      1.00000
    113      -4.4866      1.00000
    114      -4.4309      1.00000
    115      -4.3729      1.00000
    116      -4.3411      1.00000
    117      -4.3009      1.00000
    118      -4.2430      1.00000
    119      -4.2065      1.00000
    120      -4.1669      1.00000
    121      -4.1012      1.00000
    122      -4.0413      1.00000
    123      -4.0087      1.00000
    124      -3.9861      1.00000
    125      -3.8593      1.00000
    126      -3.7676      1.00000
    127      -3.6980      1.00000
    128      -3.6775      1.00000
    129      -3.6225      1.00000
    130      -3.5049      1.00000
    131      -3.4159      1.00000
    132      -3.3440      1.00000
    133      -3.3197      1.00000
    134      -3.2444      1.00000
    135      -3.1876      1.00000
    136      -3.0868      1.00000
    137      -2.7678      1.00000
    138      -2.7399      1.00000
    139      -2.6873      1.00000
    140      -2.4784      1.00000
    141      -2.3787      1.00000
    142      -2.3219      1.00000
    143      -2.0313      1.00000
    144      -1.8792      1.00000
    145      -1.8367      1.00000
    146      -0.3186      0.00000
    147      -0.2856      0.00000
    148      -0.2298      0.00000
    149       1.5306      0.00000
    150       1.5637      0.00000
    151       1.5943      0.00000
    152       1.8463      0.00000
    153       1.8862      0.00000
    154       1.9234      0.00000
    155       2.3224      0.00000
    156       2.3350      0.00000
    157       2.5709      0.00000
    158       2.9888      0.00000
    159       3.0235      0.00000
    160       3.1359      0.00000
    161       3.2829      0.00000
    162       3.3950      0.00000
    163       3.4595      0.00000
    164       3.5338      0.00000
    165       3.6783      0.00000
    166       3.7928      0.00000
    167       3.8713      0.00000
    168       3.9685      0.00000
    169       4.0232      0.00000
    170       4.1449      0.00000
    171       4.2716      0.00000
    172       4.3381      0.00000
    173       4.5400      0.00000
    174       4.5804      0.00000
    175       4.6403      0.00000
    176       4.7056      0.00000
    177       4.9652      0.00000
    178       5.0560      0.00000
    179       5.2434      0.00000
    180       5.4561      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9165      1.00000
      2     -24.8702      1.00000
      3     -24.8622      1.00000
      4     -24.8274      1.00000
      5     -24.8166      1.00000
      6     -24.6535      1.00000
      7     -22.9762      1.00000
      8     -22.9136      1.00000
      9     -22.8986      1.00000
     10     -22.8746      1.00000
     11     -22.8024      1.00000
     12     -22.7753      1.00000
     13     -22.4403      1.00000
     14     -22.4174      1.00000
     15     -22.4023      1.00000
     16     -22.3931      1.00000
     17     -22.3681      1.00000
     18     -22.2286      1.00000
     19     -20.5761      1.00000
     20     -18.5211      1.00000
     21     -18.4703      1.00000
     22     -18.4434      1.00000
     23     -16.7058      1.00000
     24     -16.6842      1.00000
     25     -16.6522      1.00000
     26     -15.2959      1.00000
     27     -15.2082      1.00000
     28     -15.1830      1.00000
     29     -14.1978      1.00000
     30     -14.1758      1.00000
     31     -14.1445      1.00000
     32     -12.4681      1.00000
     33     -12.3095      1.00000
     34     -12.2831      1.00000
     35     -12.2519      1.00000
     36     -12.1590      1.00000
     37     -12.1004      1.00000
     38     -11.7622      1.00000
     39     -11.5987      1.00000
     40     -11.3280      1.00000
     41     -10.7083      1.00000
     42     -10.6333      1.00000
     43     -10.5792      1.00000
     44     -10.5515      1.00000
     45     -10.4416      1.00000
     46     -10.3843      1.00000
     47     -10.1087      1.00000
     48     -10.0696      1.00000
     49      -9.9599      1.00000
     50      -9.6568      1.00000
     51      -9.6115      1.00000
     52      -9.5579      1.00000
     53      -9.4394      1.00000
     54      -9.3494      1.00000
     55      -9.2652      1.00000
     56      -9.1277      1.00000
     57      -9.0300      1.00000
     58      -8.9765      1.00000
     59      -8.9461      1.00000
     60      -8.8364      1.00000
     61      -8.7044      1.00000
     62      -8.6554      1.00000
     63      -8.6097      1.00000
     64      -8.5125      1.00000
     65      -8.3240      1.00000
     66      -8.1613      1.00000
     67      -8.0929      1.00000
     68      -7.9405      1.00000
     69      -7.8998      1.00000
     70      -7.8619      1.00000
     71      -7.8187      1.00000
     72      -7.7501      1.00000
     73      -7.6104      1.00000
     74      -7.5450      1.00000
     75      -7.4009      1.00000
     76      -7.3693      1.00000
     77      -7.2737      1.00000
     78      -6.9511      1.00000
     79      -6.8787      1.00000
     80      -6.8190      1.00000
     81      -6.7573      1.00000
     82      -6.7386      1.00000
     83      -6.6897      1.00000
     84      -6.6124      1.00000
     85      -6.5577      1.00000
     86      -6.5096      1.00000
     87      -6.2748      1.00000
     88      -6.1463      1.00000
     89      -6.0538      1.00000
     90      -5.9785      1.00000
     91      -5.8391      1.00000
     92      -5.8065      1.00000
     93      -5.7822      1.00000
     94      -5.7549      1.00000
     95      -5.6649      1.00000
     96      -5.5974      1.00000
     97      -5.5454      1.00000
     98      -5.4805      1.00000
     99      -5.4126      1.00000
    100      -5.3743      1.00000
    101      -5.3107      1.00000
    102      -5.2529      1.00000
    103      -5.1832      1.00000
    104      -5.1206      1.00000
    105      -5.0419      1.00000
    106      -5.0031      1.00000
    107      -4.8870      1.00000
    108      -4.8467      1.00000
    109      -4.7674      1.00000
    110      -4.6855      1.00000
    111      -4.6279      1.00000
    112      -4.5494      1.00000
    113      -4.4703      1.00000
    114      -4.4293      1.00000
    115      -4.3697      1.00000
    116      -4.3331      1.00000
    117      -4.2852      1.00000
    118      -4.2372      1.00000
    119      -4.2141      1.00000
    120      -4.1795      1.00000
    121      -4.1182      1.00000
    122      -4.0417      1.00000
    123      -4.0183      1.00000
    124      -3.9680      1.00000
    125      -3.8821      1.00000
    126      -3.7511      1.00000
    127      -3.6963      1.00000
    128      -3.6736      1.00000
    129      -3.6092      1.00000
    130      -3.5143      1.00000
    131      -3.4247      1.00000
    132      -3.3446      1.00000
    133      -3.3063      1.00000
    134      -3.2652      1.00000
    135      -3.1798      1.00000
    136      -3.0878      1.00000
    137      -2.7403      1.00000
    138      -2.7196      1.00000
    139      -2.6819      1.00000
    140      -2.4998      1.00000
    141      -2.4173      1.00000
    142      -2.3137      1.00000
    143      -2.0205      1.00000
    144      -1.8925      1.00000
    145      -1.8279      1.00000
    146      -0.3092      0.00000
    147      -0.2906      0.00000
    148      -0.2319      0.00000
    149       1.5260      0.00000
    150       1.5646      0.00000
    151       1.5928      0.00000
    152       1.8404      0.00000
    153       1.8915      0.00000
    154       1.9321      0.00000
    155       2.1932      0.00000
    156       2.4958      0.00000
    157       2.6697      0.00000
    158       2.8426      0.00000
    159       2.9844      0.00000
    160       3.1887      0.00000
    161       3.3457      0.00000
    162       3.3882      0.00000
    163       3.4251      0.00000
    164       3.4952      0.00000
    165       3.5844      0.00000
    166       3.6348      0.00000
    167       3.8892      0.00000
    168       3.9528      0.00000
    169       4.1311      0.00000
    170       4.2388      0.00000
    171       4.3071      0.00000
    172       4.4834      0.00000
    173       4.6091      0.00000
    174       4.6650      0.00000
    175       4.7577      0.00000
    176       4.7727      0.00000
    177       4.8646      0.00000
    178       5.0327      0.00000
    179       5.1868      0.00000
    180       5.2434      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9505      1.00000
      2     -24.8959      1.00000
      3     -24.8493      1.00000
      4     -24.8237      1.00000
      5     -24.8003      1.00000
      6     -24.6463      1.00000
      7     -22.9474      1.00000
      8     -22.8784      1.00000
      9     -22.8591      1.00000
     10     -22.8385      1.00000
     11     -22.8011      1.00000
     12     -22.7430      1.00000
     13     -22.4621      1.00000
     14     -22.4389      1.00000
     15     -22.4324      1.00000
     16     -22.4189      1.00000
     17     -22.3960      1.00000
     18     -22.2520      1.00000
     19     -20.5762      1.00000
     20     -18.5304      1.00000
     21     -18.4748      1.00000
     22     -18.4494      1.00000
     23     -16.7175      1.00000
     24     -16.6872      1.00000
     25     -16.6591      1.00000
     26     -15.2886      1.00000
     27     -15.1963      1.00000
     28     -15.1649      1.00000
     29     -14.2214      1.00000
     30     -14.1941      1.00000
     31     -14.1722      1.00000
     32     -12.4085      1.00000
     33     -12.3323      1.00000
     34     -12.2831      1.00000
     35     -12.2315      1.00000
     36     -12.1669      1.00000
     37     -12.0313      1.00000
     38     -11.7310      1.00000
     39     -11.5364      1.00000
     40     -11.2487      1.00000
     41     -10.7681      1.00000
     42     -10.7203      1.00000
     43     -10.6274      1.00000
     44     -10.5115      1.00000
     45     -10.4190      1.00000
     46     -10.3241      1.00000
     47     -10.0762      1.00000
     48     -10.0054      1.00000
     49      -9.8912      1.00000
     50      -9.7473      1.00000
     51      -9.6666      1.00000
     52      -9.6280      1.00000
     53      -9.4469      1.00000
     54      -9.3205      1.00000
     55      -9.2395      1.00000
     56      -9.2071      1.00000
     57      -9.1245      1.00000
     58      -9.0989      1.00000
     59      -9.0441      1.00000
     60      -8.7921      1.00000
     61      -8.7335      1.00000
     62      -8.6899      1.00000
     63      -8.5608      1.00000
     64      -8.4711      1.00000
     65      -8.3319      1.00000
     66      -8.1082      1.00000
     67      -8.0571      1.00000
     68      -8.0094      1.00000
     69      -7.7813      1.00000
     70      -7.7081      1.00000
     71      -7.6743      1.00000
     72      -7.6526      1.00000
     73      -7.6212      1.00000
     74      -7.5707      1.00000
     75      -7.4926      1.00000
     76      -7.4602      1.00000
     77      -7.3594      1.00000
     78      -6.9830      1.00000
     79      -6.9107      1.00000
     80      -6.8792      1.00000
     81      -6.7807      1.00000
     82      -6.7012      1.00000
     83      -6.6454      1.00000
     84      -6.5691      1.00000
     85      -6.5150      1.00000
     86      -6.3990      1.00000
     87      -6.2902      1.00000
     88      -6.2183      1.00000
     89      -6.0500      1.00000
     90      -5.9896      1.00000
     91      -5.9624      1.00000
     92      -5.9151      1.00000
     93      -5.8512      1.00000
     94      -5.7467      1.00000
     95      -5.6653      1.00000
     96      -5.6052      1.00000
     97      -5.5568      1.00000
     98      -5.5189      1.00000
     99      -5.4333      1.00000
    100      -5.3698      1.00000
    101      -5.3522      1.00000
    102      -5.3041      1.00000
    103      -5.2556      1.00000
    104      -5.1042      1.00000
    105      -5.0888      1.00000
    106      -4.9818      1.00000
    107      -4.9038      1.00000
    108      -4.7741      1.00000
    109      -4.7648      1.00000
    110      -4.6447      1.00000
    111      -4.5609      1.00000
    112      -4.4899      1.00000
    113      -4.4299      1.00000
    114      -4.3809      1.00000
    115      -4.3708      1.00000
    116      -4.3420      1.00000
    117      -4.3121      1.00000
    118      -4.2858      1.00000
    119      -4.2242      1.00000
    120      -4.1810      1.00000
    121      -4.1059      1.00000
    122      -3.9965      1.00000
    123      -3.9588      1.00000
    124      -3.8882      1.00000
    125      -3.8156      1.00000
    126      -3.7300      1.00000
    127      -3.6786      1.00000
    128      -3.6091      1.00000
    129      -3.5906      1.00000
    130      -3.5466      1.00000
    131      -3.4701      1.00000
    132      -3.4024      1.00000
    133      -3.3602      1.00000
    134      -3.3120      1.00000
    135      -3.1989      1.00000
    136      -3.0315      1.00000
    137      -2.7442      1.00000
    138      -2.6885      1.00000
    139      -2.6426      1.00000
    140      -2.4546      1.00000
    141      -2.3823      1.00000
    142      -2.2621      1.00000
    143      -1.9760      1.00000
    144      -1.9049      1.00000
    145      -1.7955      1.00000
    146      -0.2372      0.00000
    147      -0.2241      0.00000
    148      -0.1962      0.00000
    149       1.4347      0.00000
    150       1.4669      0.00000
    151       1.4825      0.00000
    152       1.7914      0.00000
    153       1.8313      0.00000
    154       1.8807      0.00000
    155       1.9339      0.00000
    156       2.1383      0.00000
    157       2.4963      0.00000
    158       2.6114      0.00000
    159       2.9272      0.00000
    160       3.2157      0.00000
    161       3.3493      0.00000
    162       3.3819      0.00000
    163       3.4845      0.00000
    164       3.6741      0.00000
    165       3.7378      0.00000
    166       3.8122      0.00000
    167       4.0220      0.00000
    168       4.1181      0.00000
    169       4.1728      0.00000
    170       4.3044      0.00000
    171       4.3657      0.00000
    172       4.4539      0.00000
    173       4.6713      0.00000
    174       4.7545      0.00000
    175       4.8271      0.00000
    176       5.0192      0.00000
    177       5.0556      0.00000
    178       5.1894      0.00000
    179       5.3416      0.00000
    180       5.5171      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9506      1.00000
      2     -24.8959      1.00000
      3     -24.8493      1.00000
      4     -24.8239      1.00000
      5     -24.8002      1.00000
      6     -24.6463      1.00000
      7     -22.9473      1.00000
      8     -22.8805      1.00000
      9     -22.8570      1.00000
     10     -22.8364      1.00000
     11     -22.8035      1.00000
     12     -22.7427      1.00000
     13     -22.4616      1.00000
     14     -22.4389      1.00000
     15     -22.4330      1.00000
     16     -22.4188      1.00000
     17     -22.3960      1.00000
     18     -22.2520      1.00000
     19     -20.5762      1.00000
     20     -18.5300      1.00000
     21     -18.4787      1.00000
     22     -18.4457      1.00000
     23     -16.7185      1.00000
     24     -16.6881      1.00000
     25     -16.6576      1.00000
     26     -15.2872      1.00000
     27     -15.2022      1.00000
     28     -15.1597      1.00000
     29     -14.2188      1.00000
     30     -14.1982      1.00000
     31     -14.1716      1.00000
     32     -12.4335      1.00000
     33     -12.3170      1.00000
     34     -12.2782      1.00000
     35     -12.2212      1.00000
     36     -12.1468      1.00000
     37     -12.0378      1.00000
     38     -11.7809      1.00000
     39     -11.4661      1.00000
     40     -11.3076      1.00000
     41     -10.7921      1.00000
     42     -10.6586      1.00000
     43     -10.6123      1.00000
     44     -10.5268      1.00000
     45     -10.4396      1.00000
     46     -10.3178      1.00000
     47     -10.0724      1.00000
     48     -10.0057      1.00000
     49      -9.8923      1.00000
     50      -9.7402      1.00000
     51      -9.6924      1.00000
     52      -9.6044      1.00000
     53      -9.4554      1.00000
     54      -9.3257      1.00000
     55      -9.2653      1.00000
     56      -9.1905      1.00000
     57      -9.1440      1.00000
     58      -9.0705      1.00000
     59      -9.0257      1.00000
     60      -8.8218      1.00000
     61      -8.7151      1.00000
     62      -8.6905      1.00000
     63      -8.5541      1.00000
     64      -8.4804      1.00000
     65      -8.3337      1.00000
     66      -8.1399      1.00000
     67      -8.0593      1.00000
     68      -7.9810      1.00000
     69      -7.7543      1.00000
     70      -7.7109      1.00000
     71      -7.6786      1.00000
     72      -7.6581      1.00000
     73      -7.6319      1.00000
     74      -7.5842      1.00000
     75      -7.5049      1.00000
     76      -7.4465      1.00000
     77      -7.3379      1.00000
     78      -6.9588      1.00000
     79      -6.9474      1.00000
     80      -6.8558      1.00000
     81      -6.7960      1.00000
     82      -6.6991      1.00000
     83      -6.6321      1.00000
     84      -6.5766      1.00000
     85      -6.5246      1.00000
     86      -6.4003      1.00000
     87      -6.2940      1.00000
     88      -6.2118      1.00000
     89      -6.0646      1.00000
     90      -5.9872      1.00000
     91      -5.9442      1.00000
     92      -5.9091      1.00000
     93      -5.8747      1.00000
     94      -5.7483      1.00000
     95      -5.6813      1.00000
     96      -5.6262      1.00000
     97      -5.5273      1.00000
     98      -5.4791      1.00000
     99      -5.4286      1.00000
    100      -5.3800      1.00000
    101      -5.3649      1.00000
    102      -5.2991      1.00000
    103      -5.2550      1.00000
    104      -5.1079      1.00000
    105      -5.0936      1.00000
    106      -4.9851      1.00000
    107      -4.8963      1.00000
    108      -4.7816      1.00000
    109      -4.7281      1.00000
    110      -4.6849      1.00000
    111      -4.5659      1.00000
    112      -4.4672      1.00000
    113      -4.4471      1.00000
    114      -4.3739      1.00000
    115      -4.3619      1.00000
    116      -4.3393      1.00000
    117      -4.3217      1.00000
    118      -4.2786      1.00000
    119      -4.2529      1.00000
    120      -4.1662      1.00000
    121      -4.1099      1.00000
    122      -3.9950      1.00000
    123      -3.9346      1.00000
    124      -3.8891      1.00000
    125      -3.8173      1.00000
    126      -3.7382      1.00000
    127      -3.6727      1.00000
    128      -3.6300      1.00000
    129      -3.5749      1.00000
    130      -3.5629      1.00000
    131      -3.4660      1.00000
    132      -3.4026      1.00000
    133      -3.3663      1.00000
    134      -3.3230      1.00000
    135      -3.1982      1.00000
    136      -2.9805      1.00000
    137      -2.7685      1.00000
    138      -2.6877      1.00000
    139      -2.6773      1.00000
    140      -2.4759      1.00000
    141      -2.3335      1.00000
    142      -2.2102      1.00000
    143      -2.0190      1.00000
    144      -1.9431      1.00000
    145      -1.7666      1.00000
    146      -0.2464      0.00000
    147      -0.2163      0.00000
    148      -0.1918      0.00000
    149       1.4297      0.00000
    150       1.4676      0.00000
    151       1.4803      0.00000
    152       1.7945      0.00000
    153       1.8396      0.00000
    154       1.8735      0.00000
    155       1.8992      0.00000
    156       2.1761      0.00000
    157       2.5672      0.00000
    158       2.6537      0.00000
    159       2.8914      0.00000
    160       3.0028      0.00000
    161       3.3547      0.00000
    162       3.4085      0.00000
    163       3.4633      0.00000
    164       3.6417      0.00000
    165       3.7348      0.00000
    166       3.9176      0.00000
    167       4.0236      0.00000
    168       4.1359      0.00000
    169       4.2652      0.00000
    170       4.3015      0.00000
    171       4.4927      0.00000
    172       4.5291      0.00000
    173       4.6044      0.00000
    174       4.7030      0.00000
    175       4.8373      0.00000
    176       4.9687      0.00000
    177       5.0561      0.00000
    178       5.1649      0.00000
    179       5.3109      0.00000
    180       5.4446      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9165      1.00000
      2     -24.8703      1.00000
      3     -24.8620      1.00000
      4     -24.8275      1.00000
      5     -24.8165      1.00000
      6     -24.6536      1.00000
      7     -22.9761      1.00000
      8     -22.9136      1.00000
      9     -22.9012      1.00000
     10     -22.8695      1.00000
     11     -22.8078      1.00000
     12     -22.7723      1.00000
     13     -22.4400      1.00000
     14     -22.4178      1.00000
     15     -22.4021      1.00000
     16     -22.3932      1.00000
     17     -22.3682      1.00000
     18     -22.2285      1.00000
     19     -20.5761      1.00000
     20     -18.5198      1.00000
     21     -18.4719      1.00000
     22     -18.4431      1.00000
     23     -16.7054      1.00000
     24     -16.6842      1.00000
     25     -16.6526      1.00000
     26     -15.2861      1.00000
     27     -15.2280      1.00000
     28     -15.1725      1.00000
     29     -14.1943      1.00000
     30     -14.1811      1.00000
     31     -14.1446      1.00000
     32     -12.4613      1.00000
     33     -12.3300      1.00000
     34     -12.2692      1.00000
     35     -12.2298      1.00000
     36     -12.1804      1.00000
     37     -12.0974      1.00000
     38     -11.7453      1.00000
     39     -11.6125      1.00000
     40     -11.3318      1.00000
     41     -10.7598      1.00000
     42     -10.6443      1.00000
     43     -10.5580      1.00000
     44     -10.5045      1.00000
     45     -10.4461      1.00000
     46     -10.4030      1.00000
     47     -10.1032      1.00000
     48     -10.0440      1.00000
     49      -9.9602      1.00000
     50      -9.6622      1.00000
     51      -9.6106      1.00000
     52      -9.5629      1.00000
     53      -9.4072      1.00000
     54      -9.3690      1.00000
     55      -9.2912      1.00000
     56      -9.1157      1.00000
     57      -9.0441      1.00000
     58      -8.9857      1.00000
     59      -8.9151      1.00000
     60      -8.8296      1.00000
     61      -8.7320      1.00000
     62      -8.6563      1.00000
     63      -8.5873      1.00000
     64      -8.5202      1.00000
     65      -8.3193      1.00000
     66      -8.1959      1.00000
     67      -8.1032      1.00000
     68      -7.9307      1.00000
     69      -7.8959      1.00000
     70      -7.8556      1.00000
     71      -7.8237      1.00000
     72      -7.7204      1.00000
     73      -7.5928      1.00000
     74      -7.5507      1.00000
     75      -7.4334      1.00000
     76      -7.3540      1.00000
     77      -7.2693      1.00000
     78      -6.9421      1.00000
     79      -6.8931      1.00000
     80      -6.8030      1.00000
     81      -6.7874      1.00000
     82      -6.7400      1.00000
     83      -6.6900      1.00000
     84      -6.6091      1.00000
     85      -6.5596      1.00000
     86      -6.4977      1.00000
     87      -6.2894      1.00000
     88      -6.1513      1.00000
     89      -6.0440      1.00000
     90      -5.9748      1.00000
     91      -5.8451      1.00000
     92      -5.8005      1.00000
     93      -5.7851      1.00000
     94      -5.7060      1.00000
     95      -5.6815      1.00000
     96      -5.6466      1.00000
     97      -5.5306      1.00000
     98      -5.4956      1.00000
     99      -5.4086      1.00000
    100      -5.3609      1.00000
    101      -5.2924      1.00000
    102      -5.2217      1.00000
    103      -5.1656      1.00000
    104      -5.1476      1.00000
    105      -5.0471      1.00000
    106      -4.9899      1.00000
    107      -4.9491      1.00000
    108      -4.8378      1.00000
    109      -4.7668      1.00000
    110      -4.7311      1.00000
    111      -4.5634      1.00000
    112      -4.5416      1.00000
    113      -4.4655      1.00000
    114      -4.4449      1.00000
    115      -4.3761      1.00000
    116      -4.3213      1.00000
    117      -4.2825      1.00000
    118      -4.2310      1.00000
    119      -4.2202      1.00000
    120      -4.1759      1.00000
    121      -4.1359      1.00000
    122      -4.0334      1.00000
    123      -4.0061      1.00000
    124      -3.9797      1.00000
    125      -3.8823      1.00000
    126      -3.7479      1.00000
    127      -3.6988      1.00000
    128      -3.6903      1.00000
    129      -3.5930      1.00000
    130      -3.5153      1.00000
    131      -3.4193      1.00000
    132      -3.3438      1.00000
    133      -3.3309      1.00000
    134      -3.2785      1.00000
    135      -3.1893      1.00000
    136      -3.0361      1.00000
    137      -2.7777      1.00000
    138      -2.7216      1.00000
    139      -2.6667      1.00000
    140      -2.5269      1.00000
    141      -2.4068      1.00000
    142      -2.2306      1.00000
    143      -2.0511      1.00000
    144      -1.9738      1.00000
    145      -1.7751      1.00000
    146      -0.3162      0.00000
    147      -0.2804      0.00000
    148      -0.2323      0.00000
    149       1.5275      0.00000
    150       1.5651      0.00000
    151       1.5813      0.00000
    152       1.8415      0.00000
    153       1.8987      0.00000
    154       1.9300      0.00000
    155       2.2338      0.00000
    156       2.4094      0.00000
    157       2.6834      0.00000
    158       2.8740      0.00000
    159       2.9746      0.00000
    160       3.1880      0.00000
    161       3.3124      0.00000
    162       3.3921      0.00000
    163       3.4805      0.00000
    164       3.4996      0.00000
    165       3.6360      0.00000
    166       3.7059      0.00000
    167       3.8355      0.00000
    168       3.9008      0.00000
    169       4.0705      0.00000
    170       4.2324      0.00000
    171       4.3369      0.00000
    172       4.5207      0.00000
    173       4.5440      0.00000
    174       4.6572      0.00000
    175       4.7047      0.00000
    176       4.7936      0.00000
    177       4.8649      0.00000
    178       5.0813      0.00000
    179       5.0932      0.00000
    180       5.2592      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9165      1.00000
      2     -24.8703      1.00000
      3     -24.8621      1.00000
      4     -24.8275      1.00000
      5     -24.8165      1.00000
      6     -24.6535      1.00000
      7     -22.9760      1.00000
      8     -22.9135      1.00000
      9     -22.9015      1.00000
     10     -22.8701      1.00000
     11     -22.8064      1.00000
     12     -22.7732      1.00000
     13     -22.4405      1.00000
     14     -22.4171      1.00000
     15     -22.4022      1.00000
     16     -22.3933      1.00000
     17     -22.3681      1.00000
     18     -22.2286      1.00000
     19     -20.5761      1.00000
     20     -18.5199      1.00000
     21     -18.4708      1.00000
     22     -18.4442      1.00000
     23     -16.7048      1.00000
     24     -16.6841      1.00000
     25     -16.6533      1.00000
     26     -15.2827      1.00000
     27     -15.2282      1.00000
     28     -15.1758      1.00000
     29     -14.1979      1.00000
     30     -14.1796      1.00000
     31     -14.1429      1.00000
     32     -12.4367      1.00000
     33     -12.3289      1.00000
     34     -12.2743      1.00000
     35     -12.2449      1.00000
     36     -12.1933      1.00000
     37     -12.1068      1.00000
     38     -11.7545      1.00000
     39     -11.5542      1.00000
     40     -11.3609      1.00000
     41     -10.7280      1.00000
     42     -10.6626      1.00000
     43     -10.5845      1.00000
     44     -10.5434      1.00000
     45     -10.4750      1.00000
     46     -10.3258      1.00000
     47     -10.0868      1.00000
     48     -10.0494      1.00000
     49      -9.9676      1.00000
     50      -9.6676      1.00000
     51      -9.6401      1.00000
     52      -9.5075      1.00000
     53      -9.4376      1.00000
     54      -9.3392      1.00000
     55      -9.2954      1.00000
     56      -9.1225      1.00000
     57      -9.0394      1.00000
     58      -8.9914      1.00000
     59      -8.9294      1.00000
     60      -8.8175      1.00000
     61      -8.7555      1.00000
     62      -8.6617      1.00000
     63      -8.5838      1.00000
     64      -8.5110      1.00000
     65      -8.3170      1.00000
     66      -8.1737      1.00000
     67      -8.1204      1.00000
     68      -7.9334      1.00000
     69      -7.8845      1.00000
     70      -7.8572      1.00000
     71      -7.8333      1.00000
     72      -7.7091      1.00000
     73      -7.6073      1.00000
     74      -7.5445      1.00000
     75      -7.4237      1.00000
     76      -7.3716      1.00000
     77      -7.2575      1.00000
     78      -6.9554      1.00000
     79      -6.8830      1.00000
     80      -6.8223      1.00000
     81      -6.7810      1.00000
     82      -6.7286      1.00000
     83      -6.6753      1.00000
     84      -6.6278      1.00000
     85      -6.5834      1.00000
     86      -6.4708      1.00000
     87      -6.2914      1.00000
     88      -6.1290      1.00000
     89      -6.0419      1.00000
     90      -6.0094      1.00000
     91      -5.8561      1.00000
     92      -5.7845      1.00000
     93      -5.7699      1.00000
     94      -5.7117      1.00000
     95      -5.6691      1.00000
     96      -5.6126      1.00000
     97      -5.5689      1.00000
     98      -5.4908      1.00000
     99      -5.4158      1.00000
    100      -5.3635      1.00000
    101      -5.2741      1.00000
    102      -5.2314      1.00000
    103      -5.1959      1.00000
    104      -5.1606      1.00000
    105      -5.0431      1.00000
    106      -5.0055      1.00000
    107      -4.8900      1.00000
    108      -4.8520      1.00000
    109      -4.7712      1.00000
    110      -4.7215      1.00000
    111      -4.5558      1.00000
    112      -4.5358      1.00000
    113      -4.4774      1.00000
    114      -4.4483      1.00000
    115      -4.3815      1.00000
    116      -4.3351      1.00000
    117      -4.2877      1.00000
    118      -4.2494      1.00000
    119      -4.2071      1.00000
    120      -4.1754      1.00000
    121      -4.1006      1.00000
    122      -4.0520      1.00000
    123      -4.0072      1.00000
    124      -3.9721      1.00000
    125      -3.8540      1.00000
    126      -3.7763      1.00000
    127      -3.7024      1.00000
    128      -3.6782      1.00000
    129      -3.6048      1.00000
    130      -3.5057      1.00000
    131      -3.4339      1.00000
    132      -3.3526      1.00000
    133      -3.3134      1.00000
    134      -3.2774      1.00000
    135      -3.1916      1.00000
    136      -3.0381      1.00000
    137      -2.7570      1.00000
    138      -2.7234      1.00000
    139      -2.6939      1.00000
    140      -2.5262      1.00000
    141      -2.4000      1.00000
    142      -2.2248      1.00000
    143      -2.0430      1.00000
    144      -1.9787      1.00000
    145      -1.7803      1.00000
    146      -0.3098      0.00000
    147      -0.2886      0.00000
    148      -0.2316      0.00000
    149       1.5245      0.00000
    150       1.5703      0.00000
    151       1.5817      0.00000
    152       1.8455      0.00000
    153       1.8987      0.00000
    154       1.9228      0.00000
    155       2.2289      0.00000
    156       2.4138      0.00000
    157       2.7275      0.00000
    158       2.8442      0.00000
    159       2.9429      0.00000
    160       3.1467      0.00000
    161       3.4051      0.00000
    162       3.4138      0.00000
    163       3.4820      0.00000
    164       3.5196      0.00000
    165       3.6056      0.00000
    166       3.6547      0.00000
    167       3.8088      0.00000
    168       3.9182      0.00000
    169       4.0687      0.00000
    170       4.2037      0.00000
    171       4.3670      0.00000
    172       4.4883      0.00000
    173       4.6300      0.00000
    174       4.6959      0.00000
    175       4.7138      0.00000
    176       4.7892      0.00000
    177       4.9055      0.00000
    178       4.9702      0.00000
    179       5.0951      0.00000
    180       5.2178      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9506      1.00000
      2     -24.8959      1.00000
      3     -24.8493      1.00000
      4     -24.8239      1.00000
      5     -24.8002      1.00000
      6     -24.6463      1.00000
      7     -22.9473      1.00000
      8     -22.8795      1.00000
      9     -22.8582      1.00000
     10     -22.8386      1.00000
     11     -22.8004      1.00000
     12     -22.7436      1.00000
     13     -22.4621      1.00000
     14     -22.4385      1.00000
     15     -22.4329      1.00000
     16     -22.4187      1.00000
     17     -22.3960      1.00000
     18     -22.2520      1.00000
     19     -20.5762      1.00000
     20     -18.5300      1.00000
     21     -18.4779      1.00000
     22     -18.4465      1.00000
     23     -16.7178      1.00000
     24     -16.6883      1.00000
     25     -16.6581      1.00000
     26     -15.2846      1.00000
     27     -15.2014      1.00000
     28     -15.1631      1.00000
     29     -14.2203      1.00000
     30     -14.1988      1.00000
     31     -14.1698      1.00000
     32     -12.4029      1.00000
     33     -12.3346      1.00000
     34     -12.2861      1.00000
     35     -12.2297      1.00000
     36     -12.1118      1.00000
     37     -12.0891      1.00000
     38     -11.7704      1.00000
     39     -11.4231      1.00000
     40     -11.3352      1.00000
     41     -10.7672      1.00000
     42     -10.6885      1.00000
     43     -10.6250      1.00000
     44     -10.5268      1.00000
     45     -10.4773      1.00000
     46     -10.2742      1.00000
     47     -10.0535      1.00000
     48     -10.0011      1.00000
     49      -9.8864      1.00000
     50      -9.7843      1.00000
     51      -9.6975      1.00000
     52      -9.5624      1.00000
     53      -9.4699      1.00000
     54      -9.3024      1.00000
     55      -9.2714      1.00000
     56      -9.2033      1.00000
     57      -9.1426      1.00000
     58      -9.0821      1.00000
     59      -9.0044      1.00000
     60      -8.8372      1.00000
     61      -8.7352      1.00000
     62      -8.6876      1.00000
     63      -8.5554      1.00000
     64      -8.4695      1.00000
     65      -8.3325      1.00000
     66      -8.1249      1.00000
     67      -8.0687      1.00000
     68      -7.9786      1.00000
     69      -7.7551      1.00000
     70      -7.7160      1.00000
     71      -7.6891      1.00000
     72      -7.6401      1.00000
     73      -7.6287      1.00000
     74      -7.5896      1.00000
     75      -7.4897      1.00000
     76      -7.4646      1.00000
     77      -7.3382      1.00000
     78      -6.9830      1.00000
     79      -6.9263      1.00000
     80      -6.8536      1.00000
     81      -6.7816      1.00000
     82      -6.6970      1.00000
     83      -6.6497      1.00000
     84      -6.5784      1.00000
     85      -6.5393      1.00000
     86      -6.3867      1.00000
     87      -6.3049      1.00000
     88      -6.1859      1.00000
     89      -6.0482      1.00000
     90      -5.9970      1.00000
     91      -5.9593      1.00000
     92      -5.9161      1.00000
     93      -5.8693      1.00000
     94      -5.7496      1.00000
     95      -5.6662      1.00000
     96      -5.6092      1.00000
     97      -5.5613      1.00000
     98      -5.5016      1.00000
     99      -5.4059      1.00000
    100      -5.3720      1.00000
    101      -5.3606      1.00000
    102      -5.3060      1.00000
    103      -5.2601      1.00000
    104      -5.0966      1.00000
    105      -5.0926      1.00000
    106      -4.9913      1.00000
    107      -4.8958      1.00000
    108      -4.8131      1.00000
    109      -4.7171      1.00000
    110      -4.6678      1.00000
    111      -4.5219      1.00000
    112      -4.4912      1.00000
    113      -4.4503      1.00000
    114      -4.3993      1.00000
    115      -4.3716      1.00000
    116      -4.3421      1.00000
    117      -4.3073      1.00000
    118      -4.2902      1.00000
    119      -4.2627      1.00000
    120      -4.1597      1.00000
    121      -4.0839      1.00000
    122      -3.9942      1.00000
    123      -3.9221      1.00000
    124      -3.8832      1.00000
    125      -3.8272      1.00000
    126      -3.7605      1.00000
    127      -3.6522      1.00000
    128      -3.6192      1.00000
    129      -3.6013      1.00000
    130      -3.5561      1.00000
    131      -3.4834      1.00000
    132      -3.4043      1.00000
    133      -3.3392      1.00000
    134      -3.3300      1.00000
    135      -3.2035      1.00000
    136      -2.9803      1.00000
    137      -2.7568      1.00000
    138      -2.7243      1.00000
    139      -2.6470      1.00000
    140      -2.4751      1.00000
    141      -2.3534      1.00000
    142      -2.2019      1.00000
    143      -2.0131      1.00000
    144      -1.9269      1.00000
    145      -1.7816      1.00000
    146      -0.2410      0.00000
    147      -0.2247      0.00000
    148      -0.1900      0.00000
    149       1.4291      0.00000
    150       1.4689      0.00000
    151       1.4825      0.00000
    152       1.7977      0.00000
    153       1.8380      0.00000
    154       1.8561      0.00000
    155       1.9118      0.00000
    156       2.1784      0.00000
    157       2.5797      0.00000
    158       2.6646      0.00000
    159       2.8316      0.00000
    160       3.0351      0.00000
    161       3.3514      0.00000
    162       3.4041      0.00000
    163       3.4810      0.00000
    164       3.6446      0.00000
    165       3.7221      0.00000
    166       3.8905      0.00000
    167       4.0536      0.00000
    168       4.1641      0.00000
    169       4.2389      0.00000
    170       4.3897      0.00000
    171       4.4342      0.00000
    172       4.4565      0.00000
    173       4.6408      0.00000
    174       4.6859      0.00000
    175       4.8739      0.00000
    176       4.9949      0.00000
    177       5.0089      0.00000
    178       5.1430      0.00000
    179       5.3073      0.00000
    180       5.3938      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8366      1.00000
      2     -24.7581      1.00000
      3     -24.7407      1.00000
      4     -24.7138      1.00000
      5     -24.6632      1.00000
      6     -24.5359      1.00000
      7     -22.7413      1.00000
      8     -22.6870      1.00000
      9     -22.6625      1.00000
     10     -22.6257      1.00000
     11     -22.6040      1.00000
     12     -22.5498      1.00000
     13     -22.2938      1.00000
     14     -22.2912      1.00000
     15     -22.2718      1.00000
     16     -22.2649      1.00000
     17     -22.2455      1.00000
     18     -22.1171      1.00000
     19     -20.1558      1.00000
     20     -18.4766      1.00000
     21     -18.4251      1.00000
     22     -18.3977      1.00000
     23     -16.6827      1.00000
     24     -16.6537      1.00000
     25     -16.6225      1.00000
     26     -15.1935      1.00000
     27     -15.1301      1.00000
     28     -15.1057      1.00000
     29     -14.1527      1.00000
     30     -14.1378      1.00000
     31     -14.1050      1.00000
     32     -12.3147      1.00000
     33     -12.2577      1.00000
     34     -12.2378      1.00000
     35     -12.0869      1.00000
     36     -12.0019      1.00000
     37     -11.9328      1.00000
     38     -11.4543      1.00000
     39     -11.3468      1.00000
     40     -11.1183      1.00000
     41     -10.6270      1.00000
     42     -10.5175      1.00000
     43     -10.4612      1.00000
     44     -10.2292      1.00000
     45     -10.1743      1.00000
     46     -10.0960      1.00000
     47      -9.8615      1.00000
     48      -9.8187      1.00000
     49      -9.7733      1.00000
     50      -9.5228      1.00000
     51      -9.4810      1.00000
     52      -9.4046      1.00000
     53      -9.1847      1.00000
     54      -9.1376      1.00000
     55      -9.1071      1.00000
     56      -8.9876      1.00000
     57      -8.9682      1.00000
     58      -8.9041      1.00000
     59      -8.8103      1.00000
     60      -8.6804      1.00000
     61      -8.6497      1.00000
     62      -8.5267      1.00000
     63      -8.4298      1.00000
     64      -8.3461      1.00000
     65      -7.9286      1.00000
     66      -7.8794      1.00000
     67      -7.7722      1.00000
     68      -7.7370      1.00000
     69      -7.6433      1.00000
     70      -7.6047      1.00000
     71      -7.5510      1.00000
     72      -7.5003      1.00000
     73      -7.4196      1.00000
     74      -7.3837      1.00000
     75      -7.1071      1.00000
     76      -7.0684      1.00000
     77      -7.0288      1.00000
     78      -6.7338      1.00000
     79      -6.7146      1.00000
     80      -6.6351      1.00000
     81      -6.2183      1.00000
     82      -6.1804      1.00000
     83      -6.1428      1.00000
     84      -6.0081      1.00000
     85      -5.9173      1.00000
     86      -5.7701      1.00000
     87      -5.6567      1.00000
     88      -5.5461      1.00000
     89      -5.4741      1.00000
     90      -5.3330      1.00000
     91      -5.1907      1.00000
     92      -5.1367      1.00000
     93      -5.0629      1.00000
     94      -5.0272      1.00000
     95      -4.9728      1.00000
     96      -4.9301      1.00000
     97      -4.8782      1.00000
     98      -4.8523      1.00000
     99      -4.7910      1.00000
    100      -4.7002      1.00000
    101      -4.6514      1.00000
    102      -4.5165      1.00000
    103      -4.4691      1.00000
    104      -4.4023      1.00000
    105      -4.3438      1.00000
    106      -4.2217      1.00000
    107      -4.0965      1.00000
    108      -3.9950      1.00000
    109      -3.9542      1.00000
    110      -3.9072      1.00000
    111      -3.8289      1.00000
    112      -3.6346      1.00000
    113      -2.8087      1.00000
    114      -2.7477      1.00000
    115      -2.6141      1.00000
    116      -1.9687      1.00000
    117      -1.8738      1.00000
    118      -1.7165      1.00000
    119      -1.6582      1.00000
    120      -1.5257      1.00000
    121      -1.2113      0.00000
    122      -1.0972      0.00000
    123      -1.0488      0.00000
    124      -0.9317      0.00000
    125      -0.8543      0.00000
    126      -0.8164      0.00000
    127      -0.7941      0.00000
    128      -0.7554      0.00000
    129      -0.6514      0.00000
    130      -0.6342      0.00000
    131      -0.6247      0.00000
    132      -0.5879      0.00000
    133      -0.5321      0.00000
    134      -0.3785      0.00000
    135      -0.3501      0.00000
    136      -0.2776      0.00000
    137      -0.2540      0.00000
    138      -0.2323      0.00000
    139      -0.0264      0.00000
    140       0.0530      0.00000
    141       0.1471      0.00000
    142       0.3027      0.00000
    143       0.3753      0.00000
    144       0.5716      0.00000
    145       0.6304      0.00000
    146       0.7905      0.00000
    147       0.8370      0.00000
    148       0.8583      0.00000
    149       1.6177      0.00000
    150       1.6538      0.00000
    151       1.7119      0.00000
    152       1.9505      0.00000
    153       1.9688      0.00000
    154       2.0391      0.00000
    155       2.2541      0.00000
    156       2.3666      0.00000
    157       2.5331      0.00000
    158       2.9925      0.00000
    159       3.2125      0.00000
    160       3.4332      0.00000
    161       3.5099      0.00000
    162       3.5947      0.00000
    163       3.6365      0.00000
    164       3.8163      0.00000
    165       3.9664      0.00000
    166       4.0113      0.00000
    167       4.1673      0.00000
    168       4.3018      0.00000
    169       4.4294      0.00000
    170       4.4879      0.00000
    171       4.5872      0.00000
    172       4.6740      0.00000
    173       4.7975      0.00000
    174       5.0832      0.00000
    175       5.1384      0.00000
    176       5.2539      0.00000
    177       5.3262      0.00000
    178       5.4523      0.00000
    179       5.5595      0.00000
    180       5.6989      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8047      1.00000
      2     -24.7603      1.00000
      3     -24.7244      1.00000
      4     -24.7166      1.00000
      5     -24.6804      1.00000
      6     -24.5425      1.00000
      7     -22.7720      1.00000
      8     -22.7242      1.00000
      9     -22.7080      1.00000
     10     -22.6651      1.00000
     11     -22.6065      1.00000
     12     -22.5831      1.00000
     13     -22.2720      1.00000
     14     -22.2656      1.00000
     15     -22.2460      1.00000
     16     -22.2321      1.00000
     17     -22.2111      1.00000
     18     -22.0915      1.00000
     19     -20.1558      1.00000
     20     -18.4673      1.00000
     21     -18.4194      1.00000
     22     -18.3922      1.00000
     23     -16.6726      1.00000
     24     -16.6495      1.00000
     25     -16.6160      1.00000
     26     -15.1978      1.00000
     27     -15.1431      1.00000
     28     -15.1257      1.00000
     29     -14.1292      1.00000
     30     -14.1188      1.00000
     31     -14.0785      1.00000
     32     -12.3247      1.00000
     33     -12.2627      1.00000
     34     -12.2436      1.00000
     35     -12.1098      1.00000
     36     -12.0528      1.00000
     37     -11.9745      1.00000
     38     -11.4575      1.00000
     39     -11.3586      1.00000
     40     -11.2672      1.00000
     41     -10.5895      1.00000
     42     -10.4823      1.00000
     43     -10.4033      1.00000
     44     -10.2384      1.00000
     45     -10.2122      1.00000
     46     -10.1359      1.00000
     47      -9.8785      1.00000
     48      -9.8368      1.00000
     49      -9.7884      1.00000
     50      -9.4826      1.00000
     51      -9.4195      1.00000
     52      -9.3423      1.00000
     53      -9.1830      1.00000
     54      -9.1409      1.00000
     55      -9.0102      1.00000
     56      -8.9563      1.00000
     57      -8.8846      1.00000
     58      -8.8390      1.00000
     59      -8.7873      1.00000
     60      -8.6798      1.00000
     61      -8.6035      1.00000
     62      -8.4960      1.00000
     63      -8.4531      1.00000
     64      -8.3960      1.00000
     65      -8.0107      1.00000
     66      -7.8946      1.00000
     67      -7.8729      1.00000
     68      -7.8354      1.00000
     69      -7.7971      1.00000
     70      -7.7292      1.00000
     71      -7.6797      1.00000
     72      -7.4449      1.00000
     73      -7.3524      1.00000
     74      -7.3163      1.00000
     75      -7.0088      1.00000
     76      -6.9729      1.00000
     77      -6.9277      1.00000
     78      -6.6654      1.00000
     79      -6.6267      1.00000
     80      -6.5642      1.00000
     81      -6.2344      1.00000
     82      -6.2127      1.00000
     83      -6.1583      1.00000
     84      -6.0636      1.00000
     85      -5.9636      1.00000
     86      -5.7793      1.00000
     87      -5.6265      1.00000
     88      -5.5118      1.00000
     89      -5.3154      1.00000
     90      -5.2411      1.00000
     91      -5.2193      1.00000
     92      -5.1626      1.00000
     93      -5.1376      1.00000
     94      -5.0973      1.00000
     95      -5.0592      1.00000
     96      -4.9729      1.00000
     97      -4.9400      1.00000
     98      -4.8249      1.00000
     99      -4.7818      1.00000
    100      -4.7125      1.00000
    101      -4.6915      1.00000
    102      -4.4234      1.00000
    103      -4.3927      1.00000
    104      -4.3633      1.00000
    105      -4.2879      1.00000
    106      -4.1994      1.00000
    107      -4.1096      1.00000
    108      -4.0199      1.00000
    109      -3.9980      1.00000
    110      -3.9484      1.00000
    111      -3.9202      1.00000
    112      -3.6557      1.00000
    113      -2.7934      1.00000
    114      -2.6959      1.00000
    115      -2.5717      1.00000
    116      -2.1432      1.00000
    117      -1.9909      1.00000
    118      -1.7123      1.00000
    119      -1.6641      1.00000
    120      -1.5975      1.00000
    121      -1.1869      0.00000
    122      -1.1527      0.00000
    123      -1.0126      0.00000
    124      -0.8925      0.00000
    125      -0.8797      0.00000
    126      -0.8137      0.00000
    127      -0.8046      0.00000
    128      -0.7323      0.00000
    129      -0.6666      0.00000
    130      -0.5989      0.00000
    131      -0.5643      0.00000
    132      -0.5541      0.00000
    133      -0.5253      0.00000
    134      -0.4120      0.00000
    135      -0.3583      0.00000
    136      -0.3062      0.00000
    137      -0.2455      0.00000
    138      -0.2371      0.00000
    139      -0.0701      0.00000
    140      -0.0425      0.00000
    141       0.1197      0.00000
    142       0.3113      0.00000
    143       0.3685      0.00000
    144       0.5559      0.00000
    145       0.6160      0.00000
    146       0.7825      0.00000
    147       0.7990      0.00000
    148       0.8509      0.00000
    149       1.7150      0.00000
    150       1.7496      0.00000
    151       1.8099      0.00000
    152       2.0121      0.00000
    153       2.0392      0.00000
    154       2.1115      0.00000
    155       2.6003      0.00000
    156       2.6603      0.00000
    157       2.7797      0.00000
    158       3.2084      0.00000
    159       3.3217      0.00000
    160       3.4849      0.00000
    161       3.5159      0.00000
    162       3.5594      0.00000
    163       3.6151      0.00000
    164       3.6451      0.00000
    165       3.8224      0.00000
    166       3.9476      0.00000
    167       4.0543      0.00000
    168       4.1021      0.00000
    169       4.1992      0.00000
    170       4.2605      0.00000
    171       4.4039      0.00000
    172       4.4978      0.00000
    173       4.6427      0.00000
    174       4.8688      0.00000
    175       4.9065      0.00000
    176       4.9283      0.00000
    177       5.1808      0.00000
    178       5.2305      0.00000
    179       5.4246      0.00000
    180       5.6397      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8047      1.00000
      2     -24.7604      1.00000
      3     -24.7243      1.00000
      4     -24.7168      1.00000
      5     -24.6804      1.00000
      6     -24.5425      1.00000
      7     -22.7720      1.00000
      8     -22.7235      1.00000
      9     -22.7081      1.00000
     10     -22.6661      1.00000
     11     -22.6085      1.00000
     12     -22.5807      1.00000
     13     -22.2737      1.00000
     14     -22.2643      1.00000
     15     -22.2460      1.00000
     16     -22.2319      1.00000
     17     -22.2112      1.00000
     18     -22.0916      1.00000
     19     -20.1558      1.00000
     20     -18.4693      1.00000
     21     -18.4180      1.00000
     22     -18.3914      1.00000
     23     -16.6736      1.00000
     24     -16.6492      1.00000
     25     -16.6154      1.00000
     26     -15.2170      1.00000
     27     -15.1343      1.00000
     28     -15.1136      1.00000
     29     -14.1309      1.00000
     30     -14.1167      1.00000
     31     -14.0809      1.00000
     32     -12.3551      1.00000
     33     -12.2420      1.00000
     34     -12.2227      1.00000
     35     -12.1088      1.00000
     36     -12.0489      1.00000
     37     -11.9519      1.00000
     38     -11.5833      1.00000
     39     -11.4046      1.00000
     40     -11.1364      1.00000
     41     -10.5114      1.00000
     42     -10.4279      1.00000
     43     -10.3797      1.00000
     44     -10.3342      1.00000
     45     -10.2086      1.00000
     46     -10.1829      1.00000
     47      -9.9033      1.00000
     48      -9.8785      1.00000
     49      -9.7667      1.00000
     50      -9.4666      1.00000
     51      -9.4137      1.00000
     52      -9.3691      1.00000
     53      -9.1891      1.00000
     54      -9.1128      1.00000
     55      -9.0474      1.00000
     56      -8.9490      1.00000
     57      -8.8747      1.00000
     58      -8.8282      1.00000
     59      -8.7999      1.00000
     60      -8.6681      1.00000
     61      -8.5581      1.00000
     62      -8.5063      1.00000
     63      -8.4624      1.00000
     64      -8.3761      1.00000
     65      -7.9626      1.00000
     66      -7.9330      1.00000
     67      -7.8681      1.00000
     68      -7.8346      1.00000
     69      -7.7971      1.00000
     70      -7.7799      1.00000
     71      -7.6586      1.00000
     72      -7.4290      1.00000
     73      -7.3738      1.00000
     74      -7.3235      1.00000
     75      -7.0241      1.00000
     76      -6.9720      1.00000
     77      -6.9260      1.00000
     78      -6.6588      1.00000
     79      -6.6212      1.00000
     80      -6.5675      1.00000
     81      -6.2648      1.00000
     82      -6.1815      1.00000
     83      -6.1415      1.00000
     84      -6.0783      1.00000
     85      -5.9492      1.00000
     86      -5.7696      1.00000
     87      -5.6409      1.00000
     88      -5.5039      1.00000
     89      -5.3210      1.00000
     90      -5.2527      1.00000
     91      -5.2233      1.00000
     92      -5.1913      1.00000
     93      -5.1331      1.00000
     94      -5.0751      1.00000
     95      -5.0452      1.00000
     96      -4.9766      1.00000
     97      -4.9242      1.00000
     98      -4.8595      1.00000
     99      -4.7633      1.00000
    100      -4.7000      1.00000
    101      -4.6694      1.00000
    102      -4.4599      1.00000
    103      -4.4146      1.00000
    104      -4.3532      1.00000
    105      -4.2557      1.00000
    106      -4.2201      1.00000
    107      -4.1153      1.00000
    108      -4.0253      1.00000
    109      -4.0031      1.00000
    110      -3.9458      1.00000
    111      -3.9091      1.00000
    112      -3.6553      1.00000
    113      -2.7776      1.00000
    114      -2.7167      1.00000
    115      -2.5622      1.00000
    116      -2.1294      1.00000
    117      -1.9990      1.00000
    118      -1.7283      1.00000
    119      -1.6450      1.00000
    120      -1.6059      1.00000
    121      -1.1840      0.00000
    122      -1.1509      0.00000
    123      -1.0168      0.00000
    124      -0.9012      0.00000
    125      -0.8735      0.00000
    126      -0.8124      0.00000
    127      -0.7949      0.00000
    128      -0.7300      0.00000
    129      -0.6854      0.00000
    130      -0.5818      0.00000
    131      -0.5610      0.00000
    132      -0.5543      0.00000
    133      -0.5254      0.00000
    134      -0.4035      0.00000
    135      -0.3899      0.00000
    136      -0.2935      0.00000
    137      -0.2548      0.00000
    138      -0.2322      0.00000
    139      -0.0688      0.00000
    140      -0.0346      0.00000
    141       0.1151      0.00000
    142       0.3059      0.00000
    143       0.3690      0.00000
    144       0.5496      0.00000
    145       0.6047      0.00000
    146       0.7947      0.00000
    147       0.8058      0.00000
    148       0.8556      0.00000
    149       1.7085      0.00000
    150       1.7442      0.00000
    151       1.8092      0.00000
    152       2.0097      0.00000
    153       2.0445      0.00000
    154       2.1195      0.00000
    155       2.4547      0.00000
    156       2.8278      0.00000
    157       3.0092      0.00000
    158       3.1306      0.00000
    159       3.1968      0.00000
    160       3.4089      0.00000
    161       3.4898      0.00000
    162       3.5462      0.00000
    163       3.5722      0.00000
    164       3.6177      0.00000
    165       3.7071      0.00000
    166       3.7924      0.00000
    167       4.0944      0.00000
    168       4.2020      0.00000
    169       4.2964      0.00000
    170       4.3996      0.00000
    171       4.4903      0.00000
    172       4.6597      0.00000
    173       4.7806      0.00000
    174       4.8457      0.00000
    175       4.9278      0.00000
    176       5.0212      0.00000
    177       5.1151      0.00000
    178       5.1710      0.00000
    179       5.4052      0.00000
    180       5.4943      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8366      1.00000
      2     -24.7580      1.00000
      3     -24.7407      1.00000
      4     -24.7138      1.00000
      5     -24.6632      1.00000
      6     -24.5359      1.00000
      7     -22.7416      1.00000
      8     -22.6846      1.00000
      9     -22.6624      1.00000
     10     -22.6313      1.00000
     11     -22.6018      1.00000
     12     -22.5484      1.00000
     13     -22.2957      1.00000
     14     -22.2900      1.00000
     15     -22.2714      1.00000
     16     -22.2649      1.00000
     17     -22.2455      1.00000
     18     -22.1171      1.00000
     19     -20.1558      1.00000
     20     -18.4787      1.00000
     21     -18.4229      1.00000
     22     -18.3977      1.00000
     23     -16.6842      1.00000
     24     -16.6526      1.00000
     25     -16.6222      1.00000
     26     -15.2098      1.00000
     27     -15.1221      1.00000
     28     -15.0959      1.00000
     29     -14.1546      1.00000
     30     -14.1325      1.00000
     31     -14.1101      1.00000
     32     -12.3188      1.00000
     33     -12.2573      1.00000
     34     -12.2251      1.00000
     35     -12.0856      1.00000
     36     -12.0287      1.00000
     37     -11.8836      1.00000
     38     -11.5620      1.00000
     39     -11.3442      1.00000
     40     -11.0491      1.00000
     41     -10.5590      1.00000
     42     -10.4980      1.00000
     43     -10.4002      1.00000
     44     -10.3033      1.00000
     45     -10.2209      1.00000
     46     -10.1428      1.00000
     47      -9.8914      1.00000
     48      -9.8188      1.00000
     49      -9.7179      1.00000
     50      -9.5441      1.00000
     51      -9.4710      1.00000
     52      -9.4390      1.00000
     53      -9.1840      1.00000
     54      -9.1143      1.00000
     55      -9.0750      1.00000
     56      -9.0095      1.00000
     57      -8.9519      1.00000
     58      -8.9361      1.00000
     59      -8.8509      1.00000
     60      -8.6492      1.00000
     61      -8.5831      1.00000
     62      -8.5465      1.00000
     63      -8.4405      1.00000
     64      -8.3318      1.00000
     65      -7.9004      1.00000
     66      -7.8487      1.00000
     67      -7.8275      1.00000
     68      -7.7573      1.00000
     69      -7.6357      1.00000
     70      -7.6054      1.00000
     71      -7.5490      1.00000
     72      -7.4789      1.00000
     73      -7.4422      1.00000
     74      -7.3910      1.00000
     75      -7.1254      1.00000
     76      -7.0665      1.00000
     77      -7.0270      1.00000
     78      -6.7347      1.00000
     79      -6.7065      1.00000
     80      -6.6409      1.00000
     81      -6.2212      1.00000
     82      -6.1649      1.00000
     83      -6.1330      1.00000
     84      -6.0188      1.00000
     85      -5.9106      1.00000
     86      -5.7662      1.00000
     87      -5.6831      1.00000
     88      -5.5314      1.00000
     89      -5.4443      1.00000
     90      -5.3445      1.00000
     91      -5.1888      1.00000
     92      -5.1599      1.00000
     93      -5.0590      1.00000
     94      -5.0190      1.00000
     95      -4.9703      1.00000
     96      -4.9345      1.00000
     97      -4.8865      1.00000
     98      -4.8737      1.00000
     99      -4.7771      1.00000
    100      -4.7019      1.00000
    101      -4.6259      1.00000
    102      -4.5206      1.00000
    103      -4.4677      1.00000
    104      -4.4023      1.00000
    105      -4.3408      1.00000
    106      -4.2200      1.00000
    107      -4.1203      1.00000
    108      -3.9940      1.00000
    109      -3.9563      1.00000
    110      -3.9140      1.00000
    111      -3.8184      1.00000
    112      -3.6346      1.00000
    113      -2.8058      1.00000
    114      -2.7527      1.00000
    115      -2.6061      1.00000
    116      -1.9511      1.00000
    117      -1.8788      1.00000
    118      -1.7211      1.00000
    119      -1.6655      1.00000
    120      -1.5232      1.00000
    121      -1.2054      0.00000
    122      -1.1178      0.00000
    123      -1.0369      0.00000
    124      -0.9078      0.00000
    125      -0.8966      0.00000
    126      -0.8071      0.00000
    127      -0.7879      0.00000
    128      -0.7594      0.00000
    129      -0.6573      0.00000
    130      -0.6393      0.00000
    131      -0.5999      0.00000
    132      -0.5887      0.00000
    133      -0.5326      0.00000
    134      -0.3737      0.00000
    135      -0.3350      0.00000
    136      -0.3121      0.00000
    137      -0.2490      0.00000
    138      -0.2297      0.00000
    139      -0.0226      0.00000
    140       0.0760      0.00000
    141       0.1244      0.00000
    142       0.2960      0.00000
    143       0.3767      0.00000
    144       0.5628      0.00000
    145       0.6170      0.00000
    146       0.7996      0.00000
    147       0.8460      0.00000
    148       0.8697      0.00000
    149       1.6103      0.00000
    150       1.6467      0.00000
    151       1.7114      0.00000
    152       1.9397      0.00000
    153       1.9814      0.00000
    154       2.0473      0.00000
    155       2.1870      0.00000
    156       2.4370      0.00000
    157       2.6497      0.00000
    158       2.8731      0.00000
    159       3.1451      0.00000
    160       3.4617      0.00000
    161       3.5014      0.00000
    162       3.5305      0.00000
    163       3.5988      0.00000
    164       3.9022      0.00000
    165       3.9800      0.00000
    166       4.0861      0.00000
    167       4.2271      0.00000
    168       4.2967      0.00000
    169       4.3374      0.00000
    170       4.5065      0.00000
    171       4.6364      0.00000
    172       4.7436      0.00000
    173       4.8713      0.00000
    174       4.9436      0.00000
    175       5.0540      0.00000
    176       5.2290      0.00000
    177       5.3972      0.00000
    178       5.4736      0.00000
    179       5.5097      0.00000
    180       5.7548      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8366      1.00000
      2     -24.7580      1.00000
      3     -24.7406      1.00000
      4     -24.7140      1.00000
      5     -24.6632      1.00000
      6     -24.5360      1.00000
      7     -22.7415      1.00000
      8     -22.6863      1.00000
      9     -22.6611      1.00000
     10     -22.6276      1.00000
     11     -22.6056      1.00000
     12     -22.5481      1.00000
     13     -22.2936      1.00000
     14     -22.2915      1.00000
     15     -22.2718      1.00000
     16     -22.2653      1.00000
     17     -22.2453      1.00000
     18     -22.1171      1.00000
     19     -20.1558      1.00000
     20     -18.4784      1.00000
     21     -18.4266      1.00000
     22     -18.3941      1.00000
     23     -16.6849      1.00000
     24     -16.6537      1.00000
     25     -16.6208      1.00000
     26     -15.2087      1.00000
     27     -15.1291      1.00000
     28     -15.0892      1.00000
     29     -14.1516      1.00000
     30     -14.1359      1.00000
     31     -14.1106      1.00000
     32     -12.3288      1.00000
     33     -12.2550      1.00000
     34     -12.2234      1.00000
     35     -12.0902      1.00000
     36     -11.9921      1.00000
     37     -11.8906      1.00000
     38     -11.6169      1.00000
     39     -11.2658      1.00000
     40     -11.1092      1.00000
     41     -10.5780      1.00000
     42     -10.4517      1.00000
     43     -10.3675      1.00000
     44     -10.3118      1.00000
     45     -10.2369      1.00000
     46     -10.1559      1.00000
     47      -9.8897      1.00000
     48      -9.8176      1.00000
     49      -9.7201      1.00000
     50      -9.5465      1.00000
     51      -9.4983      1.00000
     52      -9.4158      1.00000
     53      -9.1851      1.00000
     54      -9.1315      1.00000
     55      -9.0780      1.00000
     56      -9.0133      1.00000
     57      -8.9761      1.00000
     58      -8.8773      1.00000
     59      -8.8324      1.00000
     60      -8.6750      1.00000
     61      -8.5749      1.00000
     62      -8.5487      1.00000
     63      -8.4396      1.00000
     64      -8.3404      1.00000
     65      -7.9081      1.00000
     66      -7.8692      1.00000
     67      -7.8059      1.00000
     68      -7.7562      1.00000
     69      -7.6386      1.00000
     70      -7.6008      1.00000
     71      -7.5472      1.00000
     72      -7.4728      1.00000
     73      -7.4230      1.00000
     74      -7.4135      1.00000
     75      -7.1229      1.00000
     76      -7.0879      1.00000
     77      -7.0031      1.00000
     78      -6.7284      1.00000
     79      -6.7165      1.00000
     80      -6.6357      1.00000
     81      -6.2320      1.00000
     82      -6.1694      1.00000
     83      -6.1258      1.00000
     84      -6.0173      1.00000
     85      -5.9062      1.00000
     86      -5.7768      1.00000
     87      -5.6647      1.00000
     88      -5.5514      1.00000
     89      -5.4473      1.00000
     90      -5.3421      1.00000
     91      -5.1962      1.00000
     92      -5.1470      1.00000
     93      -5.0490      1.00000
     94      -5.0227      1.00000
     95      -5.0004      1.00000
     96      -4.9296      1.00000
     97      -4.8732      1.00000
     98      -4.8380      1.00000
     99      -4.7870      1.00000
    100      -4.7103      1.00000
    101      -4.6361      1.00000
    102      -4.5103      1.00000
    103      -4.4915      1.00000
    104      -4.4048      1.00000
    105      -4.3268      1.00000
    106      -4.1820      1.00000
    107      -4.1477      1.00000
    108      -3.9963      1.00000
    109      -3.9593      1.00000
    110      -3.9146      1.00000
    111      -3.8228      1.00000
    112      -3.6326      1.00000
    113      -2.8030      1.00000
    114      -2.7479      1.00000
    115      -2.6123      1.00000
    116      -1.9734      1.00000
    117      -1.8520      1.00000
    118      -1.7377      1.00000
    119      -1.6447      1.00000
    120      -1.5337      1.00000
    121      -1.2124      0.00000
    122      -1.1179      0.00000
    123      -1.0343      0.00000
    124      -0.9197      0.00000
    125      -0.8723      0.00000
    126      -0.8062      0.00000
    127      -0.7919      0.00000
    128      -0.7508      0.00000
    129      -0.6589      0.00000
    130      -0.6357      0.00000
    131      -0.6040      0.00000
    132      -0.5925      0.00000
    133      -0.5318      0.00000
    134      -0.3745      0.00000
    135      -0.3413      0.00000
    136      -0.3087      0.00000
    137      -0.2567      0.00000
    138      -0.2273      0.00000
    139       0.0085      0.00000
    140       0.0344      0.00000
    141       0.1261      0.00000
    142       0.3023      0.00000
    143       0.3750      0.00000
    144       0.5670      0.00000
    145       0.6143      0.00000
    146       0.7967      0.00000
    147       0.8463      0.00000
    148       0.8863      0.00000
    149       1.6181      0.00000
    150       1.6418      0.00000
    151       1.6860      0.00000
    152       1.9536      0.00000
    153       1.9915      0.00000
    154       2.0402      0.00000
    155       2.1360      0.00000
    156       2.4968      0.00000
    157       2.7484      0.00000
    158       2.8715      0.00000
    159       3.1071      0.00000
    160       3.2397      0.00000
    161       3.4985      0.00000
    162       3.5458      0.00000
    163       3.5826      0.00000
    164       3.8764      0.00000
    165       4.0334      0.00000
    166       4.0937      0.00000
    167       4.2545      0.00000
    168       4.3283      0.00000
    169       4.4483      0.00000
    170       4.5647      0.00000
    171       4.7510      0.00000
    172       4.8127      0.00000
    173       4.8523      0.00000
    174       4.9804      0.00000
    175       5.0395      0.00000
    176       5.1353      0.00000
    177       5.2711      0.00000
    178       5.3734      0.00000
    179       5.5327      0.00000
    180       5.6277      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8047      1.00000
      2     -24.7604      1.00000
      3     -24.7242      1.00000
      4     -24.7169      1.00000
      5     -24.6804      1.00000
      6     -24.5425      1.00000
      7     -22.7720      1.00000
      8     -22.7233      1.00000
      9     -22.7101      1.00000
     10     -22.6604      1.00000
     11     -22.6159      1.00000
     12     -22.5771      1.00000
     13     -22.2718      1.00000
     14     -22.2665      1.00000
     15     -22.2458      1.00000
     16     -22.2317      1.00000
     17     -22.2112      1.00000
     18     -22.0916      1.00000
     19     -20.1558      1.00000
     20     -18.4683      1.00000
     21     -18.4193      1.00000
     22     -18.3912      1.00000
     23     -16.6733      1.00000
     24     -16.6493      1.00000
     25     -16.6157      1.00000
     26     -15.2086      1.00000
     27     -15.1520      1.00000
     28     -15.1037      1.00000
     29     -14.1290      1.00000
     30     -14.1201      1.00000
     31     -14.0812      1.00000
     32     -12.3469      1.00000
     33     -12.2615      1.00000
     34     -12.2076      1.00000
     35     -12.1151      1.00000
     36     -12.0420      1.00000
     37     -11.9485      1.00000
     38     -11.5669      1.00000
     39     -11.4314      1.00000
     40     -11.1303      1.00000
     41     -10.5594      1.00000
     42     -10.4346      1.00000
     43     -10.3624      1.00000
     44     -10.2783      1.00000
     45     -10.2325      1.00000
     46     -10.1910      1.00000
     47      -9.9066      1.00000
     48      -9.8408      1.00000
     49      -9.7808      1.00000
     50      -9.4701      1.00000
     51      -9.4148      1.00000
     52      -9.3650      1.00000
     53      -9.1667      1.00000
     54      -9.1340      1.00000
     55      -9.0620      1.00000
     56      -8.9352      1.00000
     57      -8.9133      1.00000
     58      -8.8188      1.00000
     59      -8.7574      1.00000
     60      -8.6815      1.00000
     61      -8.5559      1.00000
     62      -8.5197      1.00000
     63      -8.4444      1.00000
     64      -8.3871      1.00000
     65      -7.9859      1.00000
     66      -7.9209      1.00000
     67      -7.8714      1.00000
     68      -7.8433      1.00000
     69      -7.8145      1.00000
     70      -7.7670      1.00000
     71      -7.6345      1.00000
     72      -7.4262      1.00000
     73      -7.3557      1.00000
     74      -7.3424      1.00000
     75      -7.0312      1.00000
     76      -6.9793      1.00000
     77      -6.9144      1.00000
     78      -6.6528      1.00000
     79      -6.6345      1.00000
     80      -6.5551      1.00000
     81      -6.2860      1.00000
     82      -6.1833      1.00000
     83      -6.1310      1.00000
     84      -6.0638      1.00000
     85      -5.9433      1.00000
     86      -5.7851      1.00000
     87      -5.6466      1.00000
     88      -5.5006      1.00000
     89      -5.3302      1.00000
     90      -5.2471      1.00000
     91      -5.2090      1.00000
     92      -5.1872      1.00000
     93      -5.1299      1.00000
     94      -5.0958      1.00000
     95      -5.0545      1.00000
     96      -4.9550      1.00000
     97      -4.9107      1.00000
     98      -4.8518      1.00000
     99      -4.7953      1.00000
    100      -4.7005      1.00000
    101      -4.6678      1.00000
    102      -4.4477      1.00000
    103      -4.3926      1.00000
    104      -4.3627      1.00000
    105      -4.2964      1.00000
    106      -4.1891      1.00000
    107      -4.1233      1.00000
    108      -4.0238      1.00000
    109      -4.0035      1.00000
    110      -3.9453      1.00000
    111      -3.9145      1.00000
    112      -3.6567      1.00000
    113      -2.7657      1.00000
    114      -2.6781      1.00000
    115      -2.6102      1.00000
    116      -2.1374      1.00000
    117      -2.0002      1.00000
    118      -1.7253      1.00000
    119      -1.6456      1.00000
    120      -1.5913      1.00000
    121      -1.1943      0.00000
    122      -1.1514      0.00000
    123      -1.0117      0.00000
    124      -0.9052      0.00000
    125      -0.8819      0.00000
    126      -0.8080      0.00000
    127      -0.7797      0.00000
    128      -0.7364      0.00000
    129      -0.6949      0.00000
    130      -0.5784      0.00000
    131      -0.5589      0.00000
    132      -0.5490      0.00000
    133      -0.5327      0.00000
    134      -0.4126      0.00000
    135      -0.3609      0.00000
    136      -0.3203      0.00000
    137      -0.2411      0.00000
    138      -0.2286      0.00000
    139      -0.0602      0.00000
    140      -0.0349      0.00000
    141       0.0901      0.00000
    142       0.3142      0.00000
    143       0.3687      0.00000
    144       0.5473      0.00000
    145       0.6012      0.00000
    146       0.7875      0.00000
    147       0.8131      0.00000
    148       0.8715      0.00000
    149       1.7127      0.00000
    150       1.7366      0.00000
    151       1.7896      0.00000
    152       2.0131      0.00000
    153       2.0568      0.00000
    154       2.1172      0.00000
    155       2.5011      0.00000
    156       2.7237      0.00000
    157       2.9889      0.00000
    158       3.0945      0.00000
    159       3.2958      0.00000
    160       3.3973      0.00000
    161       3.4960      0.00000
    162       3.5424      0.00000
    163       3.6147      0.00000
    164       3.6533      0.00000
    165       3.7667      0.00000
    166       3.8809      0.00000
    167       3.9877      0.00000
    168       4.1277      0.00000
    169       4.2558      0.00000
    170       4.3490      0.00000
    171       4.5686      0.00000
    172       4.6602      0.00000
    173       4.7403      0.00000
    174       4.8255      0.00000
    175       4.9375      0.00000
    176       4.9810      0.00000
    177       5.1156      0.00000
    178       5.2544      0.00000
    179       5.3372      0.00000
    180       5.4744      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8047      1.00000
      2     -24.7604      1.00000
      3     -24.7242      1.00000
      4     -24.7168      1.00000
      5     -24.6804      1.00000
      6     -24.5425      1.00000
      7     -22.7718      1.00000
      8     -22.7236      1.00000
      9     -22.7100      1.00000
     10     -22.6611      1.00000
     11     -22.6143      1.00000
     12     -22.5779      1.00000
     13     -22.2736      1.00000
     14     -22.2645      1.00000
     15     -22.2458      1.00000
     16     -22.2320      1.00000
     17     -22.2111      1.00000
     18     -22.0916      1.00000
     19     -20.1558      1.00000
     20     -18.4683      1.00000
     21     -18.4183      1.00000
     22     -18.3922      1.00000
     23     -16.6728      1.00000
     24     -16.6492      1.00000
     25     -16.6163      1.00000
     26     -15.2055      1.00000
     27     -15.1525      1.00000
     28     -15.1064      1.00000
     29     -14.1314      1.00000
     30     -14.1197      1.00000
     31     -14.0795      1.00000
     32     -12.3312      1.00000
     33     -12.2610      1.00000
     34     -12.2119      1.00000
     35     -12.1114      1.00000
     36     -12.0528      1.00000
     37     -11.9671      1.00000
     38     -11.5825      1.00000
     39     -11.3730      1.00000
     40     -11.1559      1.00000
     41     -10.5326      1.00000
     42     -10.4600      1.00000
     43     -10.3849      1.00000
     44     -10.3007      1.00000
     45     -10.2509      1.00000
     46     -10.1369      1.00000
     47      -9.8837      1.00000
     48      -9.8465      1.00000
     49      -9.7893      1.00000
     50      -9.4687      1.00000
     51      -9.4472      1.00000
     52      -9.3252      1.00000
     53      -9.1828      1.00000
     54      -9.1380      1.00000
     55      -9.0386      1.00000
     56      -8.9466      1.00000
     57      -8.8990      1.00000
     58      -8.8264      1.00000
     59      -8.7697      1.00000
     60      -8.6414      1.00000
     61      -8.6159      1.00000
     62      -8.5237      1.00000
     63      -8.4393      1.00000
     64      -8.3695      1.00000
     65      -7.9766      1.00000
     66      -7.9333      1.00000
     67      -7.8728      1.00000
     68      -7.8363      1.00000
     69      -7.8079      1.00000
     70      -7.7735      1.00000
     71      -7.6294      1.00000
     72      -7.4285      1.00000
     73      -7.3731      1.00000
     74      -7.3311      1.00000
     75      -7.0258      1.00000
     76      -6.9826      1.00000
     77      -6.9101      1.00000
     78      -6.6685      1.00000
     79      -6.6256      1.00000
     80      -6.5513      1.00000
     81      -6.2877      1.00000
     82      -6.1853      1.00000
     83      -6.1272      1.00000
     84      -6.0461      1.00000
     85      -5.9756      1.00000
     86      -5.7658      1.00000
     87      -5.6544      1.00000
     88      -5.4971      1.00000
     89      -5.3280      1.00000
     90      -5.2467      1.00000
     91      -5.2160      1.00000
     92      -5.1720      1.00000
     93      -5.1389      1.00000
     94      -5.1039      1.00000
     95      -5.0433      1.00000
     96      -4.9633      1.00000
     97      -4.9080      1.00000
     98      -4.8621      1.00000
     99      -4.7773      1.00000
    100      -4.7003      1.00000
    101      -4.6654      1.00000
    102      -4.4541      1.00000
    103      -4.4141      1.00000
    104      -4.3627      1.00000
    105      -4.2768      1.00000
    106      -4.2115      1.00000
    107      -4.1012      1.00000
    108      -4.0283      1.00000
    109      -3.9981      1.00000
    110      -3.9488      1.00000
    111      -3.9138      1.00000
    112      -3.6576      1.00000
    113      -2.7608      1.00000
    114      -2.6803      1.00000
    115      -2.6109      1.00000
    116      -2.1376      1.00000
    117      -1.9994      1.00000
    118      -1.7224      1.00000
    119      -1.6527      1.00000
    120      -1.5959      1.00000
    121      -1.1832      0.00000
    122      -1.1549      0.00000
    123      -1.0198      0.00000
    124      -0.9008      0.00000
    125      -0.8682      0.00000
    126      -0.8112      0.00000
    127      -0.7861      0.00000
    128      -0.7361      0.00000
    129      -0.6816      0.00000
    130      -0.5924      0.00000
    131      -0.5648      0.00000
    132      -0.5528      0.00000
    133      -0.5292      0.00000
    134      -0.4076      0.00000
    135      -0.3642      0.00000
    136      -0.3098      0.00000
    137      -0.2515      0.00000
    138      -0.2272      0.00000
    139      -0.0593      0.00000
    140      -0.0305      0.00000
    141       0.0846      0.00000
    142       0.3165      0.00000
    143       0.3725      0.00000
    144       0.5461      0.00000
    145       0.6085      0.00000
    146       0.7828      0.00000
    147       0.8094      0.00000
    148       0.8655      0.00000
    149       1.7034      0.00000
    150       1.7575      0.00000
    151       1.7867      0.00000
    152       2.0174      0.00000
    153       2.0550      0.00000
    154       2.1097      0.00000
    155       2.4861      0.00000
    156       2.7616      0.00000
    157       2.9970      0.00000
    158       3.1094      0.00000
    159       3.1958      0.00000
    160       3.3888      0.00000
    161       3.5335      0.00000
    162       3.5743      0.00000
    163       3.6009      0.00000
    164       3.6930      0.00000
    165       3.7959      0.00000
    166       3.8409      0.00000
    167       3.9566      0.00000
    168       4.1044      0.00000
    169       4.2925      0.00000
    170       4.3853      0.00000
    171       4.4919      0.00000
    172       4.6443      0.00000
    173       4.7632      0.00000
    174       4.8898      0.00000
    175       4.9491      0.00000
    176       5.0240      0.00000
    177       5.1070      0.00000
    178       5.2177      0.00000
    179       5.2790      0.00000
    180       5.4699      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8366      1.00000
      2     -24.7580      1.00000
      3     -24.7406      1.00000
      4     -24.7140      1.00000
      5     -24.6632      1.00000
      6     -24.5359      1.00000
      7     -22.7414      1.00000
      8     -22.6859      1.00000
      9     -22.6616      1.00000
     10     -22.6310      1.00000
     11     -22.6011      1.00000
     12     -22.5491      1.00000
     13     -22.2958      1.00000
     14     -22.2896      1.00000
     15     -22.2713      1.00000
     16     -22.2655      1.00000
     17     -22.2453      1.00000
     18     -22.1171      1.00000
     19     -20.1558      1.00000
     20     -18.4784      1.00000
     21     -18.4260      1.00000
     22     -18.3948      1.00000
     23     -16.6843      1.00000
     24     -16.6538      1.00000
     25     -16.6213      1.00000
     26     -15.2063      1.00000
     27     -15.1289      1.00000
     28     -15.0919      1.00000
     29     -14.1521      1.00000
     30     -14.1376      1.00000
     31     -14.1088      1.00000
     32     -12.3095      1.00000
     33     -12.2628      1.00000
     34     -12.2293      1.00000
     35     -12.0871      1.00000
     36     -11.9640      1.00000
     37     -11.9457      1.00000
     38     -11.6088      1.00000
     39     -11.2123      1.00000
     40     -11.1477      1.00000
     41     -10.5527      1.00000
     42     -10.4768      1.00000
     43     -10.3848      1.00000
     44     -10.3104      1.00000
     45     -10.2869      1.00000
     46     -10.0975      1.00000
     47      -9.8649      1.00000
     48      -9.8205      1.00000
     49      -9.7256      1.00000
     50      -9.5801      1.00000
     51      -9.5018      1.00000
     52      -9.3812      1.00000
     53      -9.2091      1.00000
     54      -9.1085      1.00000
     55      -9.0829      1.00000
     56      -9.0175      1.00000
     57      -8.9498      1.00000
     58      -8.9145      1.00000
     59      -8.7904      1.00000
     60      -8.7060      1.00000
     61      -8.5870      1.00000
     62      -8.5569      1.00000
     63      -8.4340      1.00000
     64      -8.3289      1.00000
     65      -7.8934      1.00000
     66      -7.8792      1.00000
     67      -7.8125      1.00000
     68      -7.7480      1.00000
     69      -7.6375      1.00000
     70      -7.6003      1.00000
     71      -7.5483      1.00000
     72      -7.4826      1.00000
     73      -7.4348      1.00000
     74      -7.3979      1.00000
     75      -7.1133      1.00000
     76      -7.0947      1.00000
     77      -7.0046      1.00000
     78      -6.7420      1.00000
     79      -6.7078      1.00000
     80      -6.6297      1.00000
     81      -6.2255      1.00000
     82      -6.1704      1.00000
     83      -6.1306      1.00000
     84      -6.0176      1.00000
     85      -5.9185      1.00000
     86      -5.7604      1.00000
     87      -5.6795      1.00000
     88      -5.5354      1.00000
     89      -5.4490      1.00000
     90      -5.3467      1.00000
     91      -5.1964      1.00000
     92      -5.1433      1.00000
     93      -5.0557      1.00000
     94      -5.0264      1.00000
     95      -5.0018      1.00000
     96      -4.9046      1.00000
     97      -4.8911      1.00000
     98      -4.8441      1.00000
     99      -4.7641      1.00000
    100      -4.7081      1.00000
    101      -4.6561      1.00000
    102      -4.5114      1.00000
    103      -4.4906      1.00000
    104      -4.4024      1.00000
    105      -4.3218      1.00000
    106      -4.2112      1.00000
    107      -4.1281      1.00000
    108      -3.9857      1.00000
    109      -3.9642      1.00000
    110      -3.9093      1.00000
    111      -3.8293      1.00000
    112      -3.6337      1.00000
    113      -2.8032      1.00000
    114      -2.7397      1.00000
    115      -2.6179      1.00000
    116      -1.9803      1.00000
    117      -1.8447      1.00000
    118      -1.7374      1.00000
    119      -1.6468      1.00000
    120      -1.5351      1.00000
    121      -1.2067      0.00000
    122      -1.1089      0.00000
    123      -1.0607      0.00000
    124      -0.9122      0.00000
    125      -0.8797      0.00000
    126      -0.7980      0.00000
    127      -0.7808      0.00000
    128      -0.7541      0.00000
    129      -0.6500      0.00000
    130      -0.6371      0.00000
    131      -0.6106      0.00000
    132      -0.5929      0.00000
    133      -0.5339      0.00000
    134      -0.3786      0.00000
    135      -0.3389      0.00000
    136      -0.2985      0.00000
    137      -0.2622      0.00000
    138      -0.2319      0.00000
    139      -0.0033      0.00000
    140       0.0590      0.00000
    141       0.1085      0.00000
    142       0.3097      0.00000
    143       0.3758      0.00000
    144       0.5656      0.00000
    145       0.6228      0.00000
    146       0.7958      0.00000
    147       0.8436      0.00000
    148       0.8732      0.00000
    149       1.6103      0.00000
    150       1.6619      0.00000
    151       1.6874      0.00000
    152       1.9492      0.00000
    153       1.9939      0.00000
    154       2.0303      0.00000
    155       2.1358      0.00000
    156       2.5215      0.00000
    157       2.7279      0.00000
    158       2.8863      0.00000
    159       3.0563      0.00000
    160       3.2799      0.00000
    161       3.4943      0.00000
    162       3.5312      0.00000
    163       3.6005      0.00000
    164       3.8786      0.00000
    165       4.0239      0.00000
    166       4.0889      0.00000
    167       4.2581      0.00000
    168       4.3534      0.00000
    169       4.4360      0.00000
    170       4.6196      0.00000
    171       4.6743      0.00000
    172       4.7696      0.00000
    173       4.8779      0.00000
    174       4.9798      0.00000
    175       5.0762      0.00000
    176       5.1624      0.00000
    177       5.2755      0.00000
    178       5.3615      0.00000
    179       5.5485      0.00000
    180       5.6323      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
-11.269   0.042   0.169  -0.036   0.074 -11.645   0.041   0.165
  0.042 -11.426   0.116  -0.100  -0.080   0.041 -11.797   0.113
  0.169   0.116 -11.401  -0.000  -0.120   0.165   0.113 -11.773
 -0.036  -0.100  -0.000 -11.248  -0.131  -0.035  -0.098   0.000
  0.074  -0.080  -0.120  -0.131 -11.255   0.072  -0.078  -0.116
-11.645   0.041   0.165  -0.035   0.072 -11.982   0.040   0.160
  0.041 -11.797   0.113  -0.098  -0.078   0.040 -12.131   0.110
  0.165   0.113 -11.773   0.000  -0.116   0.160   0.110 -12.107
 -0.035  -0.098   0.000 -11.624  -0.127  -0.034  -0.095   0.000
  0.072  -0.078  -0.116  -0.127 -11.631   0.070  -0.076  -0.113
  0.037  -0.009   0.021   0.016  -0.029   0.037  -0.009   0.020
  0.069  -0.015   0.039   0.031  -0.054   0.068  -0.015   0.038
 -0.002  -0.001  -0.008   0.000  -0.013  -0.002  -0.000  -0.008
  0.000   0.015   0.007   0.002   0.001   0.000   0.015   0.007
  0.016   0.000   0.001   0.001   0.003   0.016   0.000   0.001
 -0.002  -0.004  -0.008  -0.001  -0.014  -0.002  -0.004  -0.008
 -0.001   0.018   0.007   0.003   0.002  -0.001   0.017   0.006
  0.017  -0.001   0.001  -0.000   0.003   0.017  -0.001   0.001
 pseudopotential strength for first ion, spin component:           2
 -8.787  -0.094   0.032   0.145  -0.074  -9.242  -0.092   0.031
 -0.094  -8.862  -0.086  -0.091  -0.004  -0.092  -9.315  -0.085
  0.032  -0.086  -8.793  -0.019  -0.033   0.031  -0.085  -9.247
  0.145  -0.091  -0.019  -8.771   0.113   0.141  -0.088  -0.019
 -0.074  -0.004  -0.033   0.113  -8.807  -0.073  -0.003  -0.032
 -9.242  -0.092   0.031   0.141  -0.073  -9.656  -0.090   0.030
 -0.092  -9.315  -0.085  -0.088  -0.003  -0.090  -9.727  -0.083
  0.031  -0.085  -9.247  -0.019  -0.032   0.030  -0.083  -9.662
  0.141  -0.088  -0.019  -9.226   0.111   0.138  -0.086  -0.019
 -0.073  -0.003  -0.032   0.111  -9.262  -0.072  -0.003  -0.031
  0.010  -0.012  -0.002  -0.004  -0.006   0.009  -0.011  -0.002
  0.018  -0.022  -0.005  -0.008  -0.011   0.016  -0.021  -0.005
 -0.001   0.021  -0.012   0.004  -0.014  -0.001   0.021  -0.012
  0.004   0.009   0.010  -0.007  -0.006   0.004   0.009   0.010
  0.017   0.004  -0.005   0.009   0.002   0.016   0.004  -0.004
 -0.000   0.025  -0.014   0.005  -0.016  -0.001   0.024  -0.013
  0.005   0.010   0.011  -0.008  -0.007   0.005   0.010   0.010
  0.018   0.005  -0.005   0.011   0.002   0.018   0.005  -0.005
 total augmentation occupancy for first ion, spin component:           1
  5.958  -1.352   0.119   2.024   1.013  -4.091   1.396  -0.082  -2.035  -0.897   0.278   0.004  -0.044   0.157   0.153   0.002
 -1.352   6.897  -0.802  -1.122  -0.348   1.414  -5.038   0.874   1.081   0.261  -0.438  -0.006   0.409  -0.086   0.152  -0.020
  0.119  -0.802   4.817   0.335  -0.242  -0.082   0.851  -2.955  -0.310   0.214  -0.319   0.031  -0.147  -0.015  -0.252   0.001
  2.024  -1.122   0.335   8.188   2.022  -2.020   1.084  -0.304  -6.310  -2.107  -0.317   0.024   0.160  -0.274   0.026  -0.013
  1.013  -0.348  -0.242   2.022   5.319  -0.899   0.286   0.227  -2.097  -3.443  -0.329   0.033   0.019  -0.178   0.234  -0.014
 -4.091   1.414  -0.082  -2.020  -0.899   3.568  -1.381   0.139   1.940   0.894  -0.353   0.040   0.033  -0.150  -0.139  -0.005
  1.396  -5.038   0.851   1.084   0.286  -1.381   4.463  -0.806  -1.072  -0.256   0.465  -0.034  -0.442   0.090  -0.154   0.041
 -0.082   0.874  -2.955  -0.304   0.227   0.139  -0.806   2.340   0.293  -0.263   0.282  -0.038   0.149   0.019   0.253  -0.011
 -2.035   1.081  -0.310  -6.310  -2.097   1.940  -1.072   0.293   5.792   2.037   0.307  -0.035  -0.160   0.275  -0.056   0.020
 -0.897   0.261   0.214  -2.107  -3.443   0.894  -0.256  -0.263   2.037   2.932   0.403  -0.066  -0.005   0.191  -0.202   0.007
  0.278  -0.438  -0.319  -0.317  -0.329  -0.353   0.465   0.282   0.307   0.403   1.839  -0.316  -0.026  -0.102   0.006   0.006
  0.004  -0.006   0.031   0.024   0.033   0.040  -0.034  -0.038  -0.035  -0.066  -0.316   0.070   0.003   0.025   0.003  -0.001
 -0.044   0.409  -0.147   0.160   0.019   0.033  -0.442   0.149  -0.160  -0.005  -0.026   0.003   0.194   0.041  -0.034  -0.025
  0.157  -0.086  -0.015  -0.274  -0.178  -0.150   0.090   0.019   0.275   0.191  -0.102   0.025   0.041   0.258   0.026  -0.007
  0.153   0.152  -0.252   0.026   0.234  -0.139  -0.154   0.253  -0.056  -0.202   0.006   0.003  -0.034   0.026   0.262   0.006
  0.002  -0.020   0.001  -0.013  -0.014  -0.005   0.041  -0.011   0.020   0.007   0.006  -0.001  -0.025  -0.007   0.006   0.005
 -0.014   0.010   0.011   0.023   0.003   0.021  -0.009  -0.006  -0.033  -0.013   0.021  -0.005  -0.007  -0.037  -0.003   0.001
 -0.006  -0.009   0.030  -0.009  -0.029   0.016   0.016  -0.036   0.013   0.032   0.001  -0.001   0.006  -0.003  -0.038  -0.001
 total augmentation occupancy for first ion, spin component:           2
  4.347  -0.799  -0.056   1.437   0.544  -2.416   0.574  -0.026  -1.036  -0.519  -0.039   0.079  -0.001   0.022   0.013  -0.004
 -0.799   5.018  -0.541  -0.799  -0.247   0.555  -2.870   0.303   0.652   0.260  -0.054  -0.074   0.137  -0.053   0.058   0.030
 -0.056  -0.541   3.769   0.162   0.023  -0.028   0.328  -1.890  -0.138   0.029  -0.082  -0.004  -0.047  -0.020  -0.060  -0.014
  1.437  -0.799   0.162   5.635   1.417  -1.053   0.651  -0.146  -3.434  -0.974  -0.089  -0.011   0.048  -0.075   0.009   0.004
  0.544  -0.247   0.023   1.417   4.020  -0.514   0.228   0.014  -0.986  -2.180   0.002  -0.057   0.005  -0.076   0.029  -0.009
 -2.416   0.555  -0.028  -1.053  -0.514   1.259  -0.416   0.013   0.774   0.388   0.056  -0.047   0.008  -0.009  -0.014   0.004
  0.574  -2.870   0.328   0.651   0.228  -0.416   1.565  -0.221  -0.492  -0.194   0.015   0.054  -0.067   0.025  -0.033  -0.022
 -0.026   0.303  -1.890  -0.146   0.014   0.013  -0.221   0.883   0.110  -0.001   0.044   0.010   0.026   0.005   0.028   0.010
 -1.036   0.652  -0.138  -3.434  -0.986   0.774  -0.492   0.110   2.003   0.710   0.045   0.013  -0.025   0.043   0.009  -0.003
 -0.519   0.260   0.029  -0.974  -2.180   0.388  -0.194  -0.001   0.710   1.096  -0.034   0.033  -0.007   0.038  -0.026   0.005
 -0.039  -0.054  -0.082  -0.089   0.002   0.056   0.015   0.044   0.045  -0.034  -0.177   0.085  -0.005   0.020  -0.004  -0.000
  0.079  -0.074  -0.004  -0.011  -0.057  -0.047   0.054   0.010   0.013   0.033   0.085  -0.018  -0.002  -0.002  -0.000  -0.000
 -0.001   0.137  -0.047   0.048   0.005   0.008  -0.067   0.026  -0.025  -0.007  -0.005  -0.002   0.005  -0.003   0.005   0.005
  0.022  -0.053  -0.020  -0.075  -0.076  -0.009   0.025   0.005   0.043   0.038   0.020  -0.002  -0.003   0.000  -0.001   0.001
  0.013   0.058  -0.060   0.009   0.029  -0.014  -0.033   0.028   0.009  -0.026  -0.004  -0.000   0.005  -0.001  -0.006  -0.000
 -0.004   0.030  -0.014   0.004  -0.009   0.004  -0.022   0.010  -0.003   0.005  -0.000  -0.000   0.005   0.001  -0.000  -0.001
  0.006   0.000   0.007  -0.014  -0.011  -0.004   0.001  -0.004   0.011   0.009  -0.003   0.001   0.001   0.006   0.001  -0.000
  0.015   0.007  -0.006   0.007   0.004  -0.010  -0.005   0.005  -0.004  -0.005   0.000   0.000  -0.001   0.001   0.006   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.300   0.390   6.088   6.778
  2        0.324   0.432   5.977   6.733
  3        0.299   0.387   6.089   6.776
  4        0.316   0.423   6.049   6.788
  5        0.300   0.389   6.087   6.776
  6        0.316   0.418   6.030   6.764
  7        0.639   0.048   0.000   0.687
  8        0.637   0.048   0.000   0.685
  9        0.638   0.048   0.000   0.686
 10        0.638   0.048   0.000   0.686
 11        0.638   0.048   0.000   0.686
 12        0.638   0.048   0.000   0.686
 13        0.621   0.122   0.000   0.743
 14        0.859   1.783   0.000   2.642
 15        0.862   1.781   0.000   2.643
 16        0.860   1.777   0.000   2.637
 17        0.860   1.783   0.000   2.643
 18        0.860   1.783   0.000   2.643
 19        0.861   1.781   0.000   2.642
 20        0.851   1.722   0.000   2.574
 21        0.850   1.722   0.000   2.572
 22        0.851   1.720   0.000   2.571
 23        0.852   1.724   0.000   2.576
 24        0.851   1.721   0.000   2.572
 25        0.852   1.728   0.000   2.580
 26        0.874   1.782   0.000   2.656
 27        0.873   1.780   0.000   2.653
 28        0.872   1.779   0.000   2.651
 29        0.874   1.783   0.000   2.657
 30        0.874   1.782   0.000   2.656
 31        0.873   1.780   0.000   2.653
 32        0.862   1.695   0.000   2.557
 33        0.864   1.696   0.000   2.561
 34        0.862   1.695   0.000   2.557
 35        0.861   1.692   0.000   2.553
 36        0.862   1.695   0.000   2.557
 37        0.861   1.696   0.000   2.557
 38        1.564   3.582   0.000   5.147
 39        1.567   3.597   0.000   5.164
 40        1.565   3.582   0.000   5.146
 41        1.561   3.605   0.000   5.166
 42        1.565   3.583   0.000   5.148
 43        1.568   3.587   0.000   5.156
 44        1.574   3.562   0.000   5.136
 45        1.573   3.567   0.000   5.140
 46        1.574   3.561   0.000   5.136
 47        1.572   3.568   0.000   5.140
 48        1.574   3.561   0.000   5.135
 49        1.572   3.565   0.000   5.138
 50        1.551   3.557   0.000   5.109
 51        1.551   3.562   0.000   5.114
 52        1.552   3.554   0.000   5.106
 53        1.556   3.549   0.000   5.104
 54        1.552   3.556   0.000   5.108
 55        1.553   3.560   0.000   5.113
 56        1.562   3.518   0.000   5.080
------------------------------------------------
tot       56.694 112.507  36.320 205.521
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.021   3.506   3.546
  2        0.019   0.033   3.723   3.775
  3        0.018   0.021   3.503   3.542
  4        0.020   0.029   3.595   3.644
  5        0.019   0.021   3.507   3.547
  6        0.025   0.027   3.611   3.663
  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        0.007   0.004   0.000   0.012
 14        0.002   0.009   0.000   0.011
 15        0.002   0.011   0.000   0.014
 16        0.003   0.011   0.000   0.014
 17        0.002   0.010   0.000   0.012
 18        0.002   0.009   0.000   0.011
 19        0.002   0.008   0.000   0.010
 20        0.001   0.007   0.000   0.008
 21        0.001   0.007   0.000   0.009
 22        0.001   0.005   0.000   0.006
 23        0.001   0.008   0.000   0.009
 24        0.001   0.006   0.000   0.007
 25        0.001   0.007   0.000   0.009
 26        0.002   0.014   0.000   0.016
 27        0.002   0.007   0.000   0.009
 28        0.002   0.011   0.000   0.013
 29        0.002   0.007   0.000   0.008
 30        0.002   0.010   0.000   0.011
 31        0.002   0.012   0.000   0.014
 32        0.001  -0.006   0.000  -0.005
 33        0.001   0.005   0.000   0.006
 34        0.001  -0.005   0.000  -0.004
 35        0.002  -0.000   0.000   0.001
 36        0.001  -0.005   0.000  -0.004
 37        0.002   0.002   0.000   0.005
 38        0.012   0.090   0.000   0.103
 39        0.013   0.106   0.000   0.119
 40        0.012   0.088   0.000   0.100
 41        0.015   0.108   0.000   0.123
 42        0.012   0.088   0.000   0.100
 43        0.011   0.072   0.000   0.083
 44        0.004   0.048   0.000   0.053
 45        0.005   0.067   0.000   0.072
 46        0.004   0.049   0.000   0.053
 47        0.007   0.059   0.000   0.066
 48        0.004   0.048   0.000   0.052
 49        0.005   0.059   0.000   0.064
 50        0.013   0.124   0.000   0.137
 51        0.013   0.119   0.000   0.132
 52        0.013   0.121   0.000   0.134
 53        0.014   0.141   0.000   0.155
 54        0.013   0.122   0.000   0.135
 55        0.013   0.128   0.000   0.141
 56        0.009   0.225   0.000   0.235
------------------------------------------------
tot        0.357   2.172  21.445  23.975
 
    FORLOC:  cpu time    0.0177: real time    0.0177
    FORNL :  cpu time    4.1114: real time    4.1132
    STRESS:  cpu time    4.9604: real time    4.9642
    FORCOR:  cpu time    0.1257: real time    0.1272
    OFIELD:  cpu time    0.0009: real time    0.0030

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

         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)   -4.68518

 E6    (eV) :    -3.1480
 E8    (eV) :    -1.5372
 % E8        : 32.81
    FORVDW:  cpu time    0.2234: real time    0.4504

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   294.19152   294.19152   294.19152
  Ewald   22805.17770 -4254.40383 -3812.11359   155.47839   329.12793  -149.28113
  Hartree 25828.82263  1303.49092  1888.15207    65.27317   399.42793  -105.68984
  E(xc)   -1190.99350 -1195.36079 -1196.53126     0.52926    -0.46694    -0.21458
  Local  -51812.03428  -297.98344 -1338.22074  -212.23918  -743.65011   254.04516
  n-local  -722.16891  -700.13993  -703.84319     2.38527    -0.39788    -2.31616
  augment   364.26246   353.24479   357.11913    -1.72564     1.48210     1.07605
  Kinetic  4437.65585  4500.31966  4513.95028   -10.23401    14.58752     1.73916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.75012    -2.61708    -2.60114     0.00593    -0.01706     0.00769
  -------------------------------------------------------------------------------------
  Total       1.16335     0.74181     0.10307    -0.52681     0.09348    -0.63366
  in kB       1.40924     0.89861     0.12485    -0.63816     0.11324    -0.76760
  external pressure =        0.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1322.61
      direct lattice vectors                 reciprocal lattice vectors
     6.645240000  0.000000000  0.000000000     0.150483654  0.021998793  0.038048484
    -2.216526636 15.162242487  0.000000000     0.000000000  0.065953305  0.038096687
    -2.210541205 -7.582454294 13.126808544     0.000000000  0.000000000  0.076179979

  length of vectors
     6.645240000 15.323400000 15.319700000     0.156770419  0.076165583  0.076179979


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.280E+01 0.182E+03 -.273E+03   -.233E+01 -.183E+03 0.272E+03   -.485E+00 0.128E+01 0.110E+01
   0.732E+02 -.231E+03 0.255E+03   -.714E+02 0.235E+03 -.257E+03   -.219E+01 -.483E+01 0.189E+01
   0.420E+01 -.343E+03 -.180E+02   -.371E+01 0.343E+03 0.194E+02   -.483E+00 0.438E+00 -.155E+01
   -.471E+02 0.413E+03 0.546E+02   0.457E+02 -.412E+03 -.548E+02   0.148E+01 -.110E+01 0.168E+00
   0.512E+01 0.141E+03 0.302E+03   -.461E+01 -.139E+03 -.303E+03   -.546E+00 -.148E+01 0.626E+00
   -.358E+02 -.938E+02 -.388E+03   0.355E+02 0.934E+02 0.386E+03   0.365E+00 0.552E+00 0.167E+01
   -.516E+02 0.241E+02 -.510E+02   0.573E+02 -.243E+02 0.528E+02   -.564E+01 0.248E+00 -.182E+01
   0.508E+02 -.275E+02 0.417E+02   -.565E+02 0.277E+02 -.436E+02   0.563E+01 -.290E+00 0.193E+01
   -.509E+02 -.514E+02 0.492E+01   0.565E+02 0.532E+02 -.555E+01   -.560E+01 -.182E+01 0.631E+00
   0.530E+02 0.580E+02 0.128E+01   -.586E+02 -.597E+02 -.603E+00   0.563E+01 0.175E+01 -.678E+00
   0.513E+02 -.259E+02 -.459E+02   -.569E+02 0.274E+02 0.471E+02   0.563E+01 -.150E+01 -.120E+01
   -.509E+02 0.305E+02 0.465E+02   0.565E+02 -.320E+02 -.478E+02   -.561E+01 0.148E+01 0.124E+01
   0.835E+01 -.129E+03 0.110E+03   -.965E+01 0.134E+03 -.117E+03   0.127E+01 -.438E+01 0.683E+01
   0.199E+02 0.621E+02 0.498E+02   -.189E+02 -.630E+02 -.505E+02   -.977E+00 0.909E+00 0.752E+00
   -.197E+02 -.657E+02 -.110E+03   0.189E+02 0.667E+02 0.110E+03   0.748E+00 -.103E+01 -.134E+00
   -.383E+02 0.990E+01 0.107E+03   0.375E+02 -.988E+01 -.108E+03   0.758E+00 -.205E-01 0.972E+00
   0.180E+02 0.292E+02 -.736E+02   -.169E+02 -.293E+02 0.746E+02   -.102E+01 0.184E+00 -.108E+01
   0.185E+02 -.827E+02 0.297E+02   -.175E+02 0.837E+02 -.301E+02   -.998E+00 -.959E+00 0.403E+00
   -.218E+02 0.101E+03 -.207E+02   0.213E+02 -.102E+03 0.212E+02   0.476E+00 0.769E+00 -.462E+00
   0.411E+01 0.142E+03 0.793E+01   -.584E+01 -.146E+03 -.112E+02   0.173E+01 0.398E+01 0.333E+01
   0.733E+01 -.143E+03 -.660E+02   -.568E+01 0.147E+03 0.694E+02   -.164E+01 -.395E+01 -.347E+01
   0.140E+01 -.515E+02 -.124E+03   -.302E+01 0.504E+02 0.129E+03   0.162E+01 0.108E+01 -.503E+01
   -.154E+02 0.102E+03 0.157E+03   0.172E+02 -.101E+03 -.162E+03   -.179E+01 -.123E+01 0.498E+01
   0.394E+01 -.874E+02 0.121E+03   -.557E+01 0.922E+02 -.123E+03   0.164E+01 -.485E+01 0.172E+01
   -.631E+01 0.104E+03 -.115E+03   0.807E+01 -.109E+03 0.117E+03   -.175E+01 0.515E+01 -.153E+01
   -.943E+02 0.510E+02 -.103E+03   0.965E+02 -.507E+02 0.104E+03   -.220E+01 -.339E+00 -.747E+00
   0.937E+02 -.671E+02 0.609E+02   -.958E+02 0.671E+02 -.623E+02   0.219E+01 0.213E-01 0.144E+01
   -.975E+02 -.858E+02 0.744E+01   0.996E+02 0.866E+02 -.805E+01   -.213E+01 -.758E+00 0.621E+00
   0.920E+02 0.129E+03 0.287E+02   -.941E+02 -.130E+03 -.280E+02   0.212E+01 0.102E+01 -.701E+00
   0.902E+02 -.350E+02 -.945E+02   -.924E+02 0.361E+02 0.951E+02   0.216E+01 -.109E+01 -.602E+00
   -.917E+02 0.509E+02 0.937E+02   0.940E+02 -.518E+02 -.940E+02   -.223E+01 0.927E+00 0.288E+00
   -.402E+02 0.162E+03 0.110E+03   0.443E+02 -.166E+03 -.113E+03   -.408E+01 0.447E+01 0.290E+01
   0.266E+02 -.136E+03 -.203E+03   -.299E+02 0.141E+03 0.205E+03   0.334E+01 -.527E+01 -.173E+01
   -.405E+02 0.189E+02 -.193E+03   0.446E+02 -.194E+02 0.198E+03   -.411E+01 0.431E+00 -.518E+01
   0.248E+02 -.181E+02 0.208E+03   -.281E+02 0.175E+02 -.214E+03   0.332E+01 0.610E+00 0.573E+01
   -.402E+02 -.183E+03 0.889E+02   0.443E+02 0.187E+03 -.913E+02   -.404E+01 -.468E+01 0.234E+01
   0.432E+02 0.223E+03 -.548E+02   -.466E+02 -.227E+03 0.579E+02   0.345E+01 0.403E+01 -.312E+01
   0.238E+02 0.233E+03 -.123E+03   -.209E+02 -.219E+03 0.154E+03   -.288E+01 -.133E+02 -.306E+02
   0.517E+02 0.192E+02 -.253E+03   -.711E+02 -.462E+02 0.242E+03   0.194E+02 0.270E+02 0.111E+02
   0.277E+02 -.237E+03 -.138E+03   -.255E+02 0.258E+03 0.111E+03   -.222E+01 -.209E+02 0.265E+02
   -.792E+01 0.551E+02 0.119E+03   -.202E+01 -.623E+02 -.911E+02   0.994E+01 0.717E+01 -.277E+02
   0.258E+02 -.123E+02 0.274E+03   -.233E+02 -.213E+02 -.278E+03   -.251E+01 0.335E+02 0.418E+01
   0.359E+02 0.128E+03 -.101E+02   -.456E+02 -.951E+02 -.458E+01   0.972E+01 -.325E+02 0.147E+02
   0.123E+03 0.131E+03 0.401E+03   -.159E+03 -.134E+03 -.429E+03   0.358E+02 0.275E+01 0.272E+02
   -.147E+03 -.159E+03 -.406E+03   0.186E+03 0.169E+03 0.423E+03   -.394E+02 -.101E+02 -.172E+02
   0.125E+03 0.290E+03 -.311E+03   -.161E+03 -.313E+03 0.327E+03   0.359E+02 0.224E+02 -.155E+02
   -.102E+03 -.234E+03 0.328E+03   0.140E+03 0.251E+03 -.342E+03   -.381E+02 -.169E+02 0.147E+02
   0.124E+03 -.423E+03 -.836E+02   -.160E+03 0.448E+03 0.951E+02   0.358E+02 -.248E+02 -.115E+02
   -.127E+03 0.452E+03 0.668E+02   0.164E+03 -.475E+03 -.706E+02   -.364E+02 0.238E+02 0.385E+01
   -.820E+02 0.308E+03 -.121E+03   0.100E+03 -.295E+03 0.144E+03   -.180E+02 -.129E+02 -.229E+02
   0.940E+02 -.273E+03 0.316E+02   -.109E+03 0.259E+03 -.551E+02   0.146E+02 0.136E+02 0.234E+02
   -.813E+02 -.272E+03 -.201E+03   0.986E+02 0.288E+03 0.178E+03   -.173E+02 -.153E+02 0.224E+02
   0.859E+02 0.335E+03 0.224E+03   -.106E+03 -.350E+03 -.203E+03   0.202E+02 0.154E+02 -.216E+02
   -.822E+02 -.532E+02 0.335E+03   0.100E+03 0.264E+02 -.335E+03   -.178E+02 0.268E+02 0.626E+00
   0.652E+02 0.936E+02 -.332E+03   -.834E+02 -.680E+02 0.333E+03   0.181E+02 -.257E+02 -.112E+01
   -.107E+03 -.552E+03 0.260E+03   0.124E+03 0.546E+03 -.233E+03   -.175E+02 0.660E+01 -.277E+02
 -----------------------------------------------------------------------------------------------
   -.320E+01 0.361E+01 0.146E+02   -.426E-13 0.227E-12 -.284E-12   0.321E+01 -.361E+01 -.145E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.15238      3.29119      2.93263         0.000435      0.002826     -0.000262
      2.31789      4.67159     10.00309         0.000901     -0.001549     -0.000836
      4.58652      4.73136      2.25760         0.000067     -0.002855     -0.004514
     -2.42145      2.84230     10.81272         0.004220      0.000558      0.004526
      2.36801      3.42460      1.34665         0.001624     -0.000131      0.004762
     -0.14720      4.17729     11.87017         0.001186      0.004432     -0.000869
      2.31708     -0.13162      0.86237        -0.000997     -0.003458     -0.001103
     -0.14997      7.65828     12.41390         0.000719     -0.003514      0.004859
      0.14028      4.56151      6.26962        -0.003179      0.001551      0.004906
      2.10950      3.05232      6.82437         0.003075      0.001324      0.000600
     -0.12280      8.20113      0.43672         0.000620     -0.000122     -0.003959
      2.33902     -0.64785     12.54429        -0.000674      0.002927     -0.002317
      3.27342      6.55518      8.67584        -0.024613      0.008257     -0.010897
      5.76394      0.99358      0.54520         0.001574     -0.003208      0.003938
     -3.61763      6.50069     12.79299         0.000686      0.000785      0.002171
     -1.34779      3.90057      7.66926         0.000982     -0.000286     -0.001258
      3.58799      3.73831      5.42368         0.001128      0.003607      0.000462
      1.35445      6.64559      0.56939         0.000631     -0.003039     -0.002635
      0.84991      0.88956     12.38176         0.001290     -0.000732     -0.001286
      0.47907      0.96061      0.99405         0.005376     -0.002811      0.004857
      1.67552      6.54841     12.32022        -0.000193     -0.000971      0.000233
     -1.69837      4.16062      5.24495         0.004571      0.003874     -0.001339
      3.94913      3.44563      7.83751        -0.001812     -0.001255      0.002483
      2.71433      6.27353      0.30440         0.004903     -0.002831     -0.003227
     -0.49244      1.27254     12.69051        -0.002140     -0.001844     -0.000240
      1.28405     -0.08417      0.52444         0.003736     -0.003454      0.003676
      0.87861      7.60308     12.76412        -0.002261     -0.001959     -0.000716
     -0.88800      4.22552      6.38652         0.002976      0.002565      0.000758
      3.14200      3.37264      6.70099        -0.001808      0.000564     -0.000325
      0.90625      7.92596      0.21560        -0.003646     -0.000811     -0.001561
      1.31148     -0.37258     12.77162         0.003026     -0.000588     -0.003400
      4.78556      1.97775      1.00965        -0.001003     -0.000513      0.005317
     -2.68869      5.41960     12.43033         0.006105     -0.001394     -0.000047
      2.59554      3.69395      4.34545        -0.002037      0.002802     -0.001094
     -0.42096      4.08968      8.80078         0.005502      0.002242      0.004421
      0.36823      5.74679      1.17593        -0.003299     -0.004625      0.000633
      1.77807      1.77431     11.65152         0.005569      0.002505     -0.002994
      5.06495      2.70980      2.05986        -0.002598     -0.002681      0.011031
     -3.18337      4.41548     11.77782        -0.003452      0.003156     -0.009662
      2.86075      4.27212      3.20056        -0.003266      0.008599     -0.000629
     -0.85768      3.78068      9.98957        -0.004155      0.003382      0.004042
      0.64060      4.47050      1.26963        -0.000881     -0.006329     -0.008173
      1.37388      2.93072     11.25750         0.003683      0.002226      0.002291
      3.65212      2.11709      0.45215         0.000233     -0.005010      0.000911
     -1.45964      5.45389     12.75136         0.001105     -0.005099      0.006953
      1.46294      3.14013      4.50147        -0.002625      0.003921      0.005882
      0.75191      4.53593      8.64380         0.005593      0.006082      0.005288
     -0.76239      6.16298      1.58032        -0.000962      0.005111     -0.001182
      2.97884      1.39030     11.42471         0.001071     -0.002600     -0.006378
      1.03350      1.85645      1.83044         0.001757     -0.002726      0.008819
      1.13519      5.64674     11.46799         0.004121     -0.009431     -0.002123
     -1.15787      4.49490      4.05767         0.001774      0.008069     -0.004561
      3.38154      3.12154      9.01639         0.000017     -0.002412      0.005464
      3.26184      5.09486      0.64837         0.003713     -0.007876     -0.001389
     -1.02554      2.47464     12.38874         0.000592      0.001841     -0.004343
     -3.20891      6.04663      9.48713        -0.018957      0.002905     -0.015965
 -----------------------------------------------------------------------------------
    total drift:                                0.003699     -0.000128      0.002529


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -425.45834930 eV

  energy  without entropy=     -425.45834930  energy(sigma->0) =     -425.45834930
 


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


    POTLOK:  cpu time    0.1706: real time    0.1715


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


 stress matrix after NEB project (eV)
      1.16335     -0.52681     -0.63366
     -0.52681      0.74181      0.09348
     -0.63366      0.09348      0.10307
  FORCES: max atom, RMS     0.028156    0.007898
  FORCE total and by dimension    0.059101    0.024613
  Stress total and by dimension    1.813803    1.163347
 writing wavefunctions
     LOOP+:  cpu time   43.6091: real time   43.9989
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.300   0.390   6.088   6.778
  2        0.324   0.432   5.977   6.733
  3        0.299   0.387   6.089   6.776
  4        0.316   0.423   6.049   6.788
  5        0.300   0.389   6.087   6.776
  6        0.316   0.418   6.030   6.764
  7        0.639   0.048   0.000   0.687
  8        0.637   0.048   0.000   0.685
  9        0.638   0.048   0.000   0.686
 10        0.638   0.048   0.000   0.686
 11        0.638   0.048   0.000   0.686
 12        0.638   0.048   0.000   0.686
 13        0.621   0.122   0.000   0.743
 14        0.859   1.783   0.000   2.642
 15        0.862   1.781   0.000   2.643
 16        0.860   1.777   0.000   2.637
 17        0.860   1.783   0.000   2.643
 18        0.860   1.783   0.000   2.643
 19        0.861   1.781   0.000   2.642
 20        0.851   1.722   0.000   2.574
 21        0.850   1.722   0.000   2.572
 22        0.851   1.720   0.000   2.571
 23        0.852   1.724   0.000   2.576
 24        0.851   1.721   0.000   2.572
 25        0.852   1.728   0.000   2.580
 26        0.874   1.782   0.000   2.656
 27        0.873   1.780   0.000   2.653
 28        0.872   1.779   0.000   2.651
 29        0.874   1.783   0.000   2.657
 30        0.874   1.782   0.000   2.656
 31        0.873   1.780   0.000   2.653
 32        0.862   1.695   0.000   2.557
 33        0.864   1.696   0.000   2.561
 34        0.862   1.695   0.000   2.557
 35        0.861   1.692   0.000   2.553
 36        0.862   1.695   0.000   2.557
 37        0.861   1.696   0.000   2.557
 38        1.564   3.582   0.000   5.147
 39        1.567   3.597   0.000   5.164
 40        1.565   3.582   0.000   5.146
 41        1.561   3.605   0.000   5.166
 42        1.565   3.583   0.000   5.148
 43        1.568   3.587   0.000   5.156
 44        1.574   3.562   0.000   5.136
 45        1.573   3.567   0.000   5.140
 46        1.574   3.561   0.000   5.136
 47        1.572   3.568   0.000   5.140
 48        1.574   3.561   0.000   5.135
 49        1.572   3.565   0.000   5.138
 50        1.551   3.557   0.000   5.109
 51        1.551   3.562   0.000   5.114
 52        1.552   3.554   0.000   5.106
 53        1.556   3.549   0.000   5.104
 54        1.552   3.556   0.000   5.108
 55        1.553   3.560   0.000   5.113
 56        1.562   3.518   0.000   5.080
------------------------------------------------
tot       56.694 112.507  36.320 205.521
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.021   3.506   3.546
  2        0.019   0.033   3.723   3.775
  3        0.018   0.021   3.503   3.542
  4        0.020   0.029   3.595   3.644
  5        0.019   0.021   3.507   3.547
  6        0.025   0.027   3.611   3.663
  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        0.007   0.004   0.000   0.012
 14        0.002   0.009   0.000   0.011
 15        0.002   0.011   0.000   0.014
 16        0.003   0.011   0.000   0.014
 17        0.002   0.010   0.000   0.012
 18        0.002   0.009   0.000   0.011
 19        0.002   0.008   0.000   0.010
 20        0.001   0.007   0.000   0.008
 21        0.001   0.007   0.000   0.009
 22        0.001   0.005   0.000   0.006
 23        0.001   0.008   0.000   0.009
 24        0.001   0.006   0.000   0.007
 25        0.001   0.007   0.000   0.009
 26        0.002   0.014   0.000   0.016
 27        0.002   0.007   0.000   0.009
 28        0.002   0.011   0.000   0.013
 29        0.002   0.007   0.000   0.008
 30        0.002   0.010   0.000   0.011
 31        0.002   0.012   0.000   0.014
 32        0.001  -0.006   0.000  -0.005
 33        0.001   0.005   0.000   0.006
 34        0.001  -0.005   0.000  -0.004
 35        0.002  -0.000   0.000   0.001
 36        0.001  -0.005   0.000  -0.004
 37        0.002   0.002   0.000   0.005
 38        0.012   0.090   0.000   0.103
 39        0.013   0.106   0.000   0.119
 40        0.012   0.088   0.000   0.100
 41        0.015   0.108   0.000   0.123
 42        0.012   0.088   0.000   0.100
 43        0.011   0.072   0.000   0.083
 44        0.004   0.048   0.000   0.053
 45        0.005   0.067   0.000   0.072
 46        0.004   0.049   0.000   0.053
 47        0.007   0.059   0.000   0.066
 48        0.004   0.048   0.000   0.052
 49        0.005   0.059   0.000   0.064
 50        0.013   0.124   0.000   0.137
 51        0.013   0.119   0.000   0.132
 52        0.013   0.121   0.000   0.134
 53        0.014   0.141   0.000   0.155
 54        0.013   0.122   0.000   0.135
 55        0.013   0.128   0.000   0.141
 56        0.009   0.225   0.000   0.235
------------------------------------------------
tot        0.357   2.172  21.445  23.975
 

 total amount of memory used by VASP on root node   115512. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19649. kBytes
   fftplans  :       4140. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      50181. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       88.473
                            User time (sec):       86.732
                          System time (sec):        1.740
                         Elapsed time (sec):       90.570
  
                   Maximum memory used (kb):      248784.
                   Average memory used (kb):           0.
  
                          Minor page faults:        57575
                          Major page faults:            6
                 Voluntary context switches:        28924
