 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.31  09:01:00
 running on   84 total cores
 distrk:  each k-point on   84 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  14 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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: Ni  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: Ni  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.866  0.433  0.195-  37 1.84  45 1.89  49 1.90  51 2.03   5 3.01   3 3.08
   2  0.128  0.573  0.814-  46 1.90  38 1.90  50 1.94  52 1.98   4 2.98
   3  0.446  0.260  0.077-  39 1.90  47 1.90  51 1.95  53 1.97   5 2.98   1 3.08
   4  0.551  0.730  0.912-  40 1.94  48 1.95  52 2.07  38 2.12  54 2.13   2 2.98   6 3.00
   5  0.179  0.318  0.234-  41 1.94  43 1.96  53 2.07  39 2.11  49 2.15   3 2.98   1 3.01
   6  0.828  0.691  0.758-  42 1.84  44 1.89  54 1.90  50 2.04   4 3.00
   7  0.372  0.546  0.481-  25 1.09
   8  0.633  0.459  0.526-  26 1.09
   9  0.160  0.551  0.036-  27 1.09
  10  0.829  0.436  0.962-  28 1.09
  11  0.391  0.020  0.059-  29 1.09
  12  0.610  0.977  0.931-  30 1.09
  13  0.182  0.551  0.590-  25 1.40  20 1.43  32 1.48
  14  0.823  0.455  0.418-  26 1.40  19 1.42  31 1.47
  15  0.366  0.456  0.049-  27 1.40  21 1.42  33 1.47
  16  0.624  0.532  0.950-  28 1.40  22 1.43  34 1.49
  17  0.908  0.084  0.034-  30 1.40  23 1.43  35 1.49
  18  0.093  0.913  0.956-  29 1.39  24 1.42  36 1.47
  19  0.035  0.481  0.404-  49 1.35  25 1.40  14 1.42
  20  0.969  0.528  0.604-  50 1.36  26 1.40  13 1.43
  21  0.559  0.423  0.029-  51 1.36  28 1.40  15 1.42
  22  0.429  0.565  0.970-  52 1.35  27 1.40  16 1.43
  23  0.135  0.098  0.070-  53 1.35  29 1.40  17 1.43
  24  0.868  0.899  0.918-  54 1.35  30 1.41  18 1.42
  25  0.209  0.528  0.491-   7 1.09  13 1.40  19 1.40
  26  0.796  0.477  0.516-   8 1.09  14 1.40  20 1.40
  27  0.307  0.526  0.020-   9 1.09  15 1.40  22 1.40
  28  0.681  0.461  0.978-  10 1.09  16 1.40  21 1.40
  29  0.219  0.010  0.031-  11 1.09  18 1.39  23 1.40
  30  0.782  0.986  0.958-  12 1.09  17 1.40  24 1.41
  31  0.627  0.414  0.334-  43 1.27  37 1.29  14 1.47
  32  0.378  0.599  0.676-  44 1.27  38 1.30  13 1.48
  33  0.222  0.421  0.101-  45 1.27  39 1.30  15 1.47
  34  0.780  0.576  0.907-  40 1.28  46 1.28  16 1.49
  35  0.795  0.169  0.078-  41 1.28  47 1.28  17 1.49
  36  0.203  0.829  0.914-  48 1.27  42 1.29  18 1.47
  37  0.634  0.422  0.252-  31 1.29   1 1.84
  38  0.370  0.606  0.765-  32 1.30   2 1.90   4 2.12
  39  0.237  0.340  0.110-  33 1.30   3 1.90   5 2.11
  40  0.790  0.665  0.917-  34 1.28   4 1.94
  41  0.875  0.248  0.169-  35 1.28   5 1.94
  42  0.117  0.748  0.825-  36 1.29   6 1.84
  43  0.447  0.376  0.344-  31 1.27   5 1.96
  44  0.557  0.631  0.661-  32 1.27   6 1.89
  45  0.078  0.468  0.134-  33 1.27   1 1.89
  46  0.913  0.523  0.866-  34 1.28   2 1.90
  47  0.608  0.158  0.025-  35 1.28   3 1.90
  48  0.392  0.838  0.962-  36 1.27   4 1.95
  49  0.079  0.459  0.311-  19 1.35   1 1.90   5 2.15
  50  0.918  0.555  0.697-  20 1.36   2 1.94   6 2.04
  51  0.639  0.359  0.058-  21 1.36   3 1.95   1 2.03
  52  0.355  0.630  0.943-  22 1.35   2 1.98   4 2.07
  53  0.276  0.189  0.136-  23 1.35   3 1.97   5 2.07
  54  0.731  0.807  0.847-  24 1.35   6 1.90   4 2.13
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      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
  0.022228  0.033824  0.016452      2.000000
  0.061600  0.043593  0.016122      2.000000
 -0.056515  0.014287  0.017111      2.000000
 -0.017143  0.024055  0.016781      2.000000
  0.022112 -0.004797  0.016530      2.000000
  0.061484  0.004971  0.016200      2.000000
 -0.056631 -0.024335  0.017190      2.000000
 -0.017260 -0.014566  0.016860      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    168
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 602112
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  16040
   dimension x,y,z NGX =    48 NGY =  112 NGZ =  112
   dimension x,y,z NGXF=    96 NGYF=  224 NGZF=  224
   support grid    NGXF=    96 NGYF=  224 NGZF=  224
   ions per type =               6   6  24  18
 NGX,Y,Z   is equivalent  to a cutoff of  12.44, 12.36, 12.43 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.88, 24.71, 24.87 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    48 NGY =  112 NGZ =  111
 SYSTEM =  unknown system                          
 POSCAR =  Ni  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.  11.93 28.02 27.84*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=  -0.941E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  10.00  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 =     270.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.15E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.81       153.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.987037  1.865229 13.255359  0.974241
  Thomas-Fermi vector in A             =   2.118461
 
 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           33
 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 :     1231.94
      direct lattice vectors                 reciprocal lattice vectors
     6.347130278 -0.020977940 -0.934576392     0.157486437  0.039074667 -0.001319069
    -3.269634708 12.941817855 -6.994252134     0.000232205  0.077242813 -0.000156816
     0.117971537  0.030047101 14.974956305     0.009937071  0.038515903  0.066622593

  length of vectors
     6.415600975 15.069861427 14.975451127     0.162266902  0.077243321  0.077593750


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1231.94
      direct lattice vectors                 reciprocal lattice vectors
     6.347130278 -0.020977940 -0.934576392     0.157486437  0.039074667 -0.001319069
    -3.269634708 12.941817855 -6.994252134     0.000232205  0.077242813 -0.000156816
     0.117971537  0.030047101 14.974956305     0.009937071  0.038515903  0.066622593

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02222812  0.03382401  0.01645156       0.125
   0.06159973  0.04359268  0.01612179       0.125
  -0.05651509  0.01428668  0.01711109       0.125
  -0.01714349  0.02405535  0.01678133       0.125
   0.02211202 -0.00479739  0.01652997       0.125
   0.06148363  0.00497127  0.01620020       0.125
  -0.05663120 -0.02433473  0.01718950       0.125
  -0.01725959 -0.01456606  0.01685974       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) 
   0.86577972  0.43267719  0.19478993
   0.12807867  0.57293982  0.81385646
   0.44620382  0.25965712  0.07705391
   0.55112493  0.73027571  0.91211023
   0.17922384  0.31796331  0.23418191
   0.82807475  0.69137086  0.75799495
   0.37217173  0.54649138  0.48142721
   0.63298095  0.45859267  0.52570249
   0.15959524  0.55073144  0.03567680
   0.82875110  0.43625491  0.96195259
   0.39093339  0.01968042  0.05859562
   0.60952795  0.97684373  0.93063856
   0.18184624  0.55090892  0.59013495
   0.82348080  0.45549387  0.41788601
   0.36601896  0.45573046  0.04918187
   0.62425159  0.53247511  0.94983021
   0.90764236  0.08449423  0.03399910
   0.09267206  0.91269535  0.95606760
   0.03476945  0.48075393  0.40368658
   0.96889520  0.52772801  0.60390623
   0.55948204  0.42297397  0.02877773
   0.42949361  0.56495639  0.96971782
   0.13475219  0.09786964  0.06974786
   0.86793442  0.89905978  0.91754537
   0.20949918  0.52776657  0.49109562
   0.79581808  0.47741937  0.51619144
   0.30684592  0.52550657  0.01952569
   0.68126044  0.46137017  0.97788995
   0.21891237  0.01026812  0.03108978
   0.78165853  0.98647178  0.95814516
   0.62732888  0.41427072  0.33360435
   0.37773465  0.59926658  0.67611038
   0.22220549  0.42052035  0.10096279
   0.78005424  0.57601640  0.90706069
   0.79490558  0.16916244  0.07840989
   0.20345427  0.82862266  0.91371748
   0.63437849  0.42209015  0.25207487
   0.37038329  0.60592149  0.76527697
   0.23737521  0.33990312  0.11000656
   0.78955180  0.66534189  0.91654994
   0.87503132  0.24769959  0.16884904
   0.11658036  0.74813990  0.82455014
   0.44663245  0.37624190  0.34363592
   0.55678030  0.63140400  0.66078073
   0.07784672  0.46833591  0.13362597
   0.91346514  0.52293189  0.86575147
   0.60833825  0.15824495  0.02543872
   0.39180312  0.83782615  0.96235054
   0.07898891  0.45941756  0.31113169
   0.91847755  0.55503725  0.69679855
   0.63881566  0.35937234  0.05789618
   0.35516678  0.63048569  0.94317713
   0.27607821  0.18933383  0.13637267
   0.73092497  0.80699323  0.84746754
 
 position of ions in cartesian coordinates  (Angst):
   4.10350000  5.58732000 -0.91842000
  -0.96436000  7.43665000  8.06048000
   1.99222000  3.35339000 -1.07924000
   1.21793000  9.46694000  8.03601000
   0.12556000  4.11830000  1.11545000
   3.08479000  8.95300000  5.74142000
   0.63219000  7.07925000  3.03923000
   2.58020000  5.93754000  4.07329000
  -0.78351000  7.12519000 -3.46685000
   3.94728000  5.65745000 10.57939000
   2.42387000  0.24826000  0.37446000
   0.78462000 12.65731000  6.53433000
  -0.57745000  7.14368000  4.81410000
   3.78674000  5.89020000  2.30238000
   0.83890000  5.89178000 -2.79307000
   2.33326000  6.90664000  9.91599000
   5.48867000  1.07549000 -0.93010000
  -2.28319000 11.83872000  7.84684000
  -1.30358000  6.23323000  2.65018000
   4.49547000  6.82758000  4.44690000
   2.17153000  5.46318000 -3.05032000
   0.99325000  7.33169000 10.16864000
   0.54352000  1.26588000  0.23401000
   2.67754000 11.64483000  6.64080000
  -0.33795000  6.84062000  3.46701000
   3.55107000  6.17749000  3.64700000
   0.23168000  6.79516000 -3.66990000
   2.93090000  5.98606000 10.78023000
   1.35956000  0.12923000  0.18916000
   1.84892000 12.77913000  6.71803000
   2.66658000  5.35828000  1.51191000
   0.51791000  7.76799000  5.58028000
   0.04733000  5.44067000 -1.63698000
   3.17475000  7.46559000  8.82537000
   4.50152000  2.17495000 -0.75188000
  -1.31015000 10.74707000  7.69714000
   2.67614000  5.45688000  0.22973000
   0.46001000  7.85695000  6.87587000
   0.40827000  4.39729000 -0.95187000
   2.94409000  8.62171000  8.33383000
   4.76397000  3.19240000 -0.02175000
  -1.60892000  9.70462000  7.00597000
   1.64520000  4.87021000  2.09699000
   1.54745000  8.17969000  4.95861000
  -1.02142000  6.06350000 -1.34737000
   4.19022000  6.77454000  8.45337000
   3.34680000  2.03598000 -1.29440000
  -0.13903000 10.86369000  8.18502000
  -0.96407000  5.95339000  1.37208000
   4.09713000  7.18486000  5.69407000
   2.88646000  4.63927000 -2.24357000
   0.30410000  8.18052000  9.38233000
   1.14934000  2.44863000  0.45991000
   2.10068000 10.45409000  6.36337000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   33181
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   33172
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   33213
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   33149
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   33149
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   33196
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   33183
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   33144

 maximum and minimum number of plane-waves per node :      2391     2349

 maximum number of plane-waves:     33213
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   28   IZMAX=   27
   IXMIN=  -12   IYMIN=  -28   IZMIN=  -28

 WARNING: aliasing errors must be expected set NGX to  50 to avoid them
 WARNING: aliasing errors must be expected set NGY to 114 to avoid them
 NGZ is ok and might be reduce to 112
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node   113530. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      13034. kBytes
   fftplans  :       4514. kBytes
   grid      :      13733. kBytes
   one-center:        124. kBytes
   wavefun   :      52125. kBytes
 
     INWAV:  cpu time    6.0174: real time    6.0439
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 23   NGY = 57   NGZ = 55
  (NGX  = 96   NGY  =224   NGZ  =224)
  gives a total of  72105 points

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


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


 Maximum index for augmentation-charges          973 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.165
 Maximum number of real-space cells 4x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0043: real time    0.0171


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


    POTLOK:  cpu time    0.2329: real time    0.2566
    SETDIJ:  cpu time    0.0575: real time    0.0680
    TRIAL :  cpu time    4.9793: real time    5.0991
    CORREC:  cpu time    1.6760: real time    1.6950
    CHARGE:  cpu time    0.3099: real time    0.3100
    --------------------------------------------
      LOOP:  cpu time    7.2735: real time    7.4518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3895808E+03  (-0.2037625E-08)
 number of electron     270.0000008 magnetization      -0.0000001
 augmentation part       51.3008225 magnetization      -0.0098743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.65380949
  Ewald energy   TEWEN  =     15326.97735906
  -Hartree energ DENC   =    -31886.41600832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1041.58902224
  PAW double counting   =     25653.04442153   -26119.26530222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2530.12866647
  atomic energy  EATOM  =     17854.96453859
  ---------------------------------------------------
  free energy    TOTEN  =      -389.58082610 eV

  energy without entropy =     -389.58082610  energy(sigma->0) =     -389.58082610


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




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


    POTLOK:  cpu time    0.1839: real time    0.1839
    SETDIJ:  cpu time    0.0108: real time    0.0108
    TRIAL :  cpu time    4.9574: real time    4.9601
    CORREC:  cpu time    1.6678: real time    1.6686
    CHARGE:  cpu time    0.3105: real time    0.3105
    --------------------------------------------
      LOOP:  cpu time    7.1320: real time    7.1365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1218723E-08  (-0.1710454E-08)
 number of electron     270.0000008 magnetization      -0.0000001
 augmentation part       51.3008241 magnetization      -0.0098745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       269.65380949
  Ewald energy   TEWEN  =     15326.97735906
  -Hartree energ DENC   =    -31886.41596403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1041.58902140
  PAW double counting   =     25653.04640390   -26119.26727951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2530.12871500
  atomic energy  EATOM  =     17854.96453859
  ---------------------------------------------------
  free energy    TOTEN  =      -389.58082610 eV

  energy without entropy =     -389.58082610  energy(sigma->0) =     -389.58082610


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


  average scaling for gradient   1.0521


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -92.7223       2 -92.6769       3 -92.6778       4 -93.3101       5 -93.4162
       6 -92.6996       7 -39.3586       8 -39.3541       9 -39.3313      10 -39.3381
      11 -39.2304      12 -39.2434      13 -56.7111      14 -56.5943      15 -56.6667
      16 -56.5884      17 -56.5277      18 -56.4695      19 -57.6089      20 -57.6221
      21 -57.6231      22 -57.5115      23 -57.4480      24 -57.5304      25 -56.2256
      26 -56.1875      27 -56.1575      28 -56.1721      29 -56.0485      30 -56.1086
      31 -59.0143      32 -59.3379      33 -59.3538      34 -58.9925      35 -58.9679
      36 -58.9437      37 -78.1742      38 -78.6907      39 -78.7364      40 -77.8102
      41 -77.7781      42 -78.1000      43 -77.8052      44 -78.2456      45 -78.2733
      46 -77.9430      47 -77.9114      48 -77.7496      49 -78.0665      50 -78.1677
      51 -78.1557      52 -77.7769      53 -77.8277      54 -78.0532
 
 
 
 E-fermi :  -1.5937     XC(G=0):  -4.9761     alpha+bet : -4.0535


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8343      1.00000
      2     -24.8297      1.00000
      3     -24.4560      1.00000
      4     -24.4315      1.00000
      5     -24.3305      1.00000
      6     -24.2691      1.00000
      7     -22.8816      1.00000
      8     -22.8590      1.00000
      9     -22.7973      1.00000
     10     -22.7597      1.00000
     11     -22.6881      1.00000
     12     -22.6211      1.00000
     13     -22.4351      1.00000
     14     -22.4217      1.00000
     15     -22.0147      1.00000
     16     -22.0058      1.00000
     17     -21.9753      1.00000
     18     -21.8878      1.00000
     19     -18.4935      1.00000
     20     -18.4457      1.00000
     21     -18.3365      1.00000
     22     -16.6404      1.00000
     23     -16.5946      1.00000
     24     -16.4648      1.00000
     25     -15.1800      1.00000
     26     -15.1085      1.00000
     27     -15.0093      1.00000
     28     -14.0613      1.00000
     29     -13.9951      1.00000
     30     -13.8111      1.00000
     31     -12.3046      1.00000
     32     -12.2781      1.00000
     33     -12.1641      1.00000
     34     -12.0023      1.00000
     35     -11.8672      1.00000
     36     -11.5825      1.00000
     37     -11.2975      1.00000
     38     -11.1551      1.00000
     39     -10.9188      1.00000
     40     -10.6114      1.00000
     41     -10.4758      1.00000
     42     -10.2944      1.00000
     43     -10.1946      1.00000
     44     -10.0503      1.00000
     45      -9.9598      1.00000
     46      -9.8102      1.00000
     47      -9.7313      1.00000
     48      -9.6856      1.00000
     49      -9.4631      1.00000
     50      -9.3928      1.00000
     51      -9.2521      1.00000
     52      -9.1372      1.00000
     53      -9.0789      1.00000
     54      -9.0188      1.00000
     55      -8.9403      1.00000
     56      -8.8867      1.00000
     57      -8.8292      1.00000
     58      -8.5290      1.00000
     59      -8.4786      1.00000
     60      -8.2928      1.00000
     61      -8.2489      1.00000
     62      -8.1366      1.00000
     63      -8.0657      1.00000
     64      -7.8764      1.00000
     65      -7.7279      1.00000
     66      -7.7076      1.00000
     67      -7.6291      1.00000
     68      -7.5812      1.00000
     69      -7.5551      1.00000
     70      -7.5367      1.00000
     71      -7.4608      1.00000
     72      -7.4239      1.00000
     73      -7.3830      1.00000
     74      -7.3079      1.00000
     75      -7.2221      1.00000
     76      -6.8080      1.00000
     77      -6.7552      1.00000
     78      -6.6753      1.00000
     79      -6.4004      1.00000
     80      -6.2251      1.00000
     81      -5.9031      1.00000
     82      -5.7979      1.00000
     83      -5.6934      1.00000
     84      -5.6507      1.00000
     85      -5.5962      1.00000
     86      -5.5321      1.00000
     87      -5.4911      1.00000
     88      -5.3623      1.00000
     89      -5.2679      1.00000
     90      -5.2296      1.00000
     91      -5.1763      1.00000
     92      -5.1059      1.00000
     93      -5.0448      1.00000
     94      -4.9828      1.00000
     95      -4.9437      1.00000
     96      -4.8707      1.00000
     97      -4.7763      1.00000
     98      -4.6458      1.00000
     99      -4.5836      1.00000
    100      -4.5305      1.00000
    101      -4.4783      1.00000
    102      -4.4612      1.00000
    103      -4.3268      1.00000
    104      -4.2147      1.00000
    105      -4.0246      1.00000
    106      -3.8960      1.00000
    107      -3.8820      1.00000
    108      -3.8119      1.00000
    109      -3.6434      1.00000
    110      -3.5678      1.00000
    111      -3.3484      1.00000
    112      -3.2039      1.00000
    113      -3.0397      1.00000
    114      -2.9778      1.00000
    115      -2.9039      1.00000
    116      -2.8105      1.00000
    117      -2.7431      1.00000
    118      -2.6689      1.00000
    119      -2.6349      1.00000
    120      -2.4922      1.00000
    121      -2.4224      1.00000
    122      -2.3389      1.00000
    123      -2.2836      1.00000
    124      -2.2411      1.00000
    125      -2.2118      1.00000
    126      -2.1872      1.00000
    127      -2.1518      1.00000
    128      -2.1332      1.00000
    129      -2.1197      1.00000
    130      -2.0513      1.00000
    131      -2.0080      1.00000
    132      -1.9247      1.00000
    133      -1.8822      1.00000
    134      -1.8598      1.00000
    135      -1.7189      1.00000
    136      -1.5137      0.00000
    137      -1.0263      0.00000
    138      -0.9682      0.00000
    139      -0.8325      0.00000
    140      -0.7367      0.00000
    141      -0.4566      0.00000
    142       0.0528      0.00000
    143       0.1076      0.00000
    144       0.2961      0.00000
    145       1.6579      0.00000
    146       1.6913      0.00000
    147       1.8206      0.00000
    148       1.9112      0.00000
    149       1.9400      0.00000
    150       2.0399      0.00000
    151       2.4739      0.00000
    152       2.5637      0.00000
    153       2.6933      0.00000
    154       3.1992      0.00000
    155       3.3467      0.00000
    156       3.4412      0.00000
    157       3.5358      0.00000
    158       3.6141      0.00000
    159       3.7180      0.00000
    160       4.0596      0.00000
    161       4.1450      0.00000
    162       4.3492      0.00000
    163       4.4113      0.00000
    164       4.5698      0.00000
    165       4.6750      0.00000
    166       4.7119      0.00000
    167       4.8376      0.00000
    168       5.0976      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8204      1.00000
      2     -24.8162      1.00000
      3     -24.4557      1.00000
      4     -24.4282      1.00000
      5     -24.3303      1.00000
      6     -24.2664      1.00000
      7     -22.9328      1.00000
      8     -22.9104      1.00000
      9     -22.8187      1.00000
     10     -22.7810      1.00000
     11     -22.7002      1.00000
     12     -22.6293      1.00000
     13     -22.4126      1.00000
     14     -22.4006      1.00000
     15     -21.9962      1.00000
     16     -21.9929      1.00000
     17     -21.9493      1.00000
     18     -21.8666      1.00000
     19     -18.4813      1.00000
     20     -18.4341      1.00000
     21     -18.3270      1.00000
     22     -16.6351      1.00000
     23     -16.5941      1.00000
     24     -16.4625      1.00000
     25     -15.1928      1.00000
     26     -15.1297      1.00000
     27     -15.0270      1.00000
     28     -14.0301      1.00000
     29     -13.9703      1.00000
     30     -13.7844      1.00000
     31     -12.2745      1.00000
     32     -12.2455      1.00000
     33     -12.1500      1.00000
     34     -12.0323      1.00000
     35     -11.8921      1.00000
     36     -11.6562      1.00000
     37     -11.2937      1.00000
     38     -11.1646      1.00000
     39     -10.9867      1.00000
     40     -10.6033      1.00000
     41     -10.4111      1.00000
     42     -10.2640      1.00000
     43     -10.1884      1.00000
     44     -10.0939      1.00000
     45      -9.9358      1.00000
     46      -9.8765      1.00000
     47      -9.7699      1.00000
     48      -9.6931      1.00000
     49      -9.5169      1.00000
     50      -9.3393      1.00000
     51      -9.2517      1.00000
     52      -9.0504      1.00000
     53      -8.9979      1.00000
     54      -8.9473      1.00000
     55      -8.9176      1.00000
     56      -8.7442      1.00000
     57      -8.7157      1.00000
     58      -8.6509      1.00000
     59      -8.6305      1.00000
     60      -8.4091      1.00000
     61      -8.3051      1.00000
     62      -8.2454      1.00000
     63      -8.1548      1.00000
     64      -7.9554      1.00000
     65      -7.8964      1.00000
     66      -7.8562      1.00000
     67      -7.7679      1.00000
     68      -7.6441      1.00000
     69      -7.6166      1.00000
     70      -7.5181      1.00000
     71      -7.4905      1.00000
     72      -7.2464      1.00000
     73      -7.1949      1.00000
     74      -7.1463      1.00000
     75      -7.0955      1.00000
     76      -6.6602      1.00000
     77      -6.5812      1.00000
     78      -6.5343      1.00000
     79      -6.3599      1.00000
     80      -6.2106      1.00000
     81      -6.0373      1.00000
     82      -5.9745      1.00000
     83      -5.7171      1.00000
     84      -5.7020      1.00000
     85      -5.5480      1.00000
     86      -5.4690      1.00000
     87      -5.4106      1.00000
     88      -5.3895      1.00000
     89      -5.3563      1.00000
     90      -5.3286      1.00000
     91      -5.1635      1.00000
     92      -5.0701      1.00000
     93      -4.9693      1.00000
     94      -4.9259      1.00000
     95      -4.8647      1.00000
     96      -4.7811      1.00000
     97      -4.7247      1.00000
     98      -4.6445      1.00000
     99      -4.5835      1.00000
    100      -4.4773      1.00000
    101      -4.4491      1.00000
    102      -4.3936      1.00000
    103      -4.3230      1.00000
    104      -4.2527      1.00000
    105      -4.0978      1.00000
    106      -3.9741      1.00000
    107      -3.9522      1.00000
    108      -3.8312      1.00000
    109      -3.6778      1.00000
    110      -3.5460      1.00000
    111      -3.3843      1.00000
    112      -3.2488      1.00000
    113      -3.0197      1.00000
    114      -2.9646      1.00000
    115      -2.9005      1.00000
    116      -2.8304      1.00000
    117      -2.7827      1.00000
    118      -2.7134      1.00000
    119      -2.6530      1.00000
    120      -2.5144      1.00000
    121      -2.4652      1.00000
    122      -2.3810      1.00000
    123      -2.3363      1.00000
    124      -2.2540      1.00000
    125      -2.2300      1.00000
    126      -2.2001      1.00000
    127      -2.1533      1.00000
    128      -2.1029      1.00000
    129      -2.0791      1.00000
    130      -2.0289      1.00000
    131      -1.9655      1.00000
    132      -1.9194      1.00000
    133      -1.8935      1.00000
    134      -1.8380      1.00000
    135      -1.7507      1.00000
    136      -1.5068      0.00000
    137      -1.0427      0.00000
    138      -0.9919      0.00000
    139      -0.8403      0.00000
    140      -0.7639      0.00000
    141      -0.4568      0.00000
    142      -0.0653      0.00000
    143       0.0378      0.00000
    144       0.1894      0.00000
    145       1.7170      0.00000
    146       1.8264      0.00000
    147       1.9069      0.00000
    148       1.9730      0.00000
    149       1.9964      0.00000
    150       2.0882      0.00000
    151       2.7666      0.00000
    152       2.8406      0.00000
    153       2.9056      0.00000
    154       3.3762      0.00000
    155       3.4961      0.00000
    156       3.5614      0.00000
    157       3.6081      0.00000
    158       3.6885      0.00000
    159       3.7143      0.00000
    160       3.8152      0.00000
    161       4.1555      0.00000
    162       4.2280      0.00000
    163       4.4517      0.00000
    164       4.4908      0.00000
    165       4.5465      0.00000
    166       4.6708      0.00000
    167       4.7228      0.00000
    168       4.7665      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8204      1.00000
      2     -24.8162      1.00000
      3     -24.4557      1.00000
      4     -24.4282      1.00000
      5     -24.3303      1.00000
      6     -24.2664      1.00000
      7     -22.9323      1.00000
      8     -22.9110      1.00000
      9     -22.8185      1.00000
     10     -22.7812      1.00000
     11     -22.7007      1.00000
     12     -22.6287      1.00000
     13     -22.4118      1.00000
     14     -22.4015      1.00000
     15     -21.9957      1.00000
     16     -21.9934      1.00000
     17     -21.9494      1.00000
     18     -21.8666      1.00000
     19     -18.4822      1.00000
     20     -18.4334      1.00000
     21     -18.3268      1.00000
     22     -16.6348      1.00000
     23     -16.5943      1.00000
     24     -16.4624      1.00000
     25     -15.2044      1.00000
     26     -15.1224      1.00000
     27     -15.0223      1.00000
     28     -14.0337      1.00000
     29     -13.9691      1.00000
     30     -13.7813      1.00000
     31     -12.2818      1.00000
     32     -12.2402      1.00000
     33     -12.1450      1.00000
     34     -12.0133      1.00000
     35     -11.9068      1.00000
     36     -11.6806      1.00000
     37     -11.3365      1.00000
     38     -11.1381      1.00000
     39     -10.9633      1.00000
     40     -10.5161      1.00000
     41     -10.4146      1.00000
     42     -10.3139      1.00000
     43     -10.1516      1.00000
     44     -10.1160      1.00000
     45      -9.9544      1.00000
     46      -9.8950      1.00000
     47      -9.8138      1.00000
     48      -9.6925      1.00000
     49      -9.4544      1.00000
     50      -9.3875      1.00000
     51      -9.2236      1.00000
     52      -9.0838      1.00000
     53      -9.0139      1.00000
     54      -8.9419      1.00000
     55      -8.8816      1.00000
     56      -8.8069      1.00000
     57      -8.7072      1.00000
     58      -8.6412      1.00000
     59      -8.5759      1.00000
     60      -8.3701      1.00000
     61      -8.3161      1.00000
     62      -8.2796      1.00000
     63      -8.1718      1.00000
     64      -7.9222      1.00000
     65      -7.8755      1.00000
     66      -7.8143      1.00000
     67      -7.7496      1.00000
     68      -7.7082      1.00000
     69      -7.5960      1.00000
     70      -7.5623      1.00000
     71      -7.4896      1.00000
     72      -7.2771      1.00000
     73      -7.2341      1.00000
     74      -7.1462      1.00000
     75      -7.0461      1.00000
     76      -6.6439      1.00000
     77      -6.5931      1.00000
     78      -6.5181      1.00000
     79      -6.3494      1.00000
     80      -6.2155      1.00000
     81      -6.0313      1.00000
     82      -5.9712      1.00000
     83      -5.7842      1.00000
     84      -5.6905      1.00000
     85      -5.6088      1.00000
     86      -5.4754      1.00000
     87      -5.4230      1.00000
     88      -5.3769      1.00000
     89      -5.3424      1.00000
     90      -5.2216      1.00000
     91      -5.1557      1.00000
     92      -5.0555      1.00000
     93      -4.9820      1.00000
     94      -4.9377      1.00000
     95      -4.8229      1.00000
     96      -4.7784      1.00000
     97      -4.6924      1.00000
     98      -4.6567      1.00000
     99      -4.5873      1.00000
    100      -4.5150      1.00000
    101      -4.4589      1.00000
    102      -4.4042      1.00000
    103      -4.3332      1.00000
    104      -4.2814      1.00000
    105      -4.1068      1.00000
    106      -3.9804      1.00000
    107      -3.9545      1.00000
    108      -3.8083      1.00000
    109      -3.6782      1.00000
    110      -3.5491      1.00000
    111      -3.3903      1.00000
    112      -3.2673      1.00000
    113      -3.0531      1.00000
    114      -2.9478      1.00000
    115      -2.8700      1.00000
    116      -2.8114      1.00000
    117      -2.7336      1.00000
    118      -2.7163      1.00000
    119      -2.6198      1.00000
    120      -2.5539      1.00000
    121      -2.4743      1.00000
    122      -2.3832      1.00000
    123      -2.3327      1.00000
    124      -2.2538      1.00000
    125      -2.2356      1.00000
    126      -2.1924      1.00000
    127      -2.1666      1.00000
    128      -2.1035      1.00000
    129      -2.0734      1.00000
    130      -2.0495      1.00000
    131      -1.9675      1.00000
    132      -1.9112      1.00000
    133      -1.8811      1.00000
    134      -1.8448      1.00000
    135      -1.7607      1.00000
    136      -1.5085      0.00000
    137      -1.0493      0.00000
    138      -0.9921      0.00000
    139      -0.8786      0.00000
    140      -0.7234      0.00000
    141      -0.4507      0.00000
    142      -0.0634      0.00000
    143       0.0287      0.00000
    144       0.2013      0.00000
    145       1.7355      0.00000
    146       1.7886      0.00000
    147       1.9139      0.00000
    148       1.9652      0.00000
    149       2.0028      0.00000
    150       2.0952      0.00000
    151       2.6310      0.00000
    152       2.9651      0.00000
    153       3.1280      0.00000
    154       3.2405      0.00000
    155       3.3761      0.00000
    156       3.5546      0.00000
    157       3.6538      0.00000
    158       3.7028      0.00000
    159       3.7270      0.00000
    160       3.9179      0.00000
    161       3.9596      0.00000
    162       4.1821      0.00000
    163       4.4604      0.00000
    164       4.5313      0.00000
    165       4.7058      0.00000
    166       4.9532      0.00000
    167       5.0511      0.00000
    168       5.1893      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8344      1.00000
      2     -24.8297      1.00000
      3     -24.4560      1.00000
      4     -24.4315      1.00000
      5     -24.3305      1.00000
      6     -24.2691      1.00000
      7     -22.8816      1.00000
      8     -22.8586      1.00000
      9     -22.7972      1.00000
     10     -22.7607      1.00000
     11     -22.6878      1.00000
     12     -22.6207      1.00000
     13     -22.4338      1.00000
     14     -22.4230      1.00000
     15     -22.0145      1.00000
     16     -22.0060      1.00000
     17     -21.9752      1.00000
     18     -21.8878      1.00000
     19     -18.4946      1.00000
     20     -18.4447      1.00000
     21     -18.3364      1.00000
     22     -16.6401      1.00000
     23     -16.5947      1.00000
     24     -16.4647      1.00000
     25     -15.1903      1.00000
     26     -15.1022      1.00000
     27     -15.0048      1.00000
     28     -14.0640      1.00000
     29     -13.9943      1.00000
     30     -13.8084      1.00000
     31     -12.2993      1.00000
     32     -12.2826      1.00000
     33     -12.1641      1.00000
     34     -11.9587      1.00000
     35     -11.9111      1.00000
     36     -11.6146      1.00000
     37     -11.3237      1.00000
     38     -11.1100      1.00000
     39     -10.9074      1.00000
     40     -10.5374      1.00000
     41     -10.4761      1.00000
     42     -10.3155      1.00000
     43     -10.2283      1.00000
     44     -10.0997      1.00000
     45      -9.9301      1.00000
     46      -9.8249      1.00000
     47      -9.7421      1.00000
     48      -9.6239      1.00000
     49      -9.5108      1.00000
     50      -9.4232      1.00000
     51      -9.2014      1.00000
     52      -9.1455      1.00000
     53      -9.0555      1.00000
     54      -9.0338      1.00000
     55      -8.9620      1.00000
     56      -8.9261      1.00000
     57      -8.7996      1.00000
     58      -8.5457      1.00000
     59      -8.4476      1.00000
     60      -8.2911      1.00000
     61      -8.2440      1.00000
     62      -8.1427      1.00000
     63      -8.0167      1.00000
     64      -7.8413      1.00000
     65      -7.7897      1.00000
     66      -7.6866      1.00000
     67      -7.6163      1.00000
     68      -7.5943      1.00000
     69      -7.5628      1.00000
     70      -7.5228      1.00000
     71      -7.4831      1.00000
     72      -7.4527      1.00000
     73      -7.4235      1.00000
     74      -7.2954      1.00000
     75      -7.1928      1.00000
     76      -6.7976      1.00000
     77      -6.7519      1.00000
     78      -6.6766      1.00000
     79      -6.3904      1.00000
     80      -6.2186      1.00000
     81      -5.9075      1.00000
     82      -5.8163      1.00000
     83      -5.7410      1.00000
     84      -5.6696      1.00000
     85      -5.6226      1.00000
     86      -5.5229      1.00000
     87      -5.4342      1.00000
     88      -5.3559      1.00000
     89      -5.2647      1.00000
     90      -5.2241      1.00000
     91      -5.1490      1.00000
     92      -5.1114      1.00000
     93      -5.0535      1.00000
     94      -4.9669      1.00000
     95      -4.9407      1.00000
     96      -4.8587      1.00000
     97      -4.7450      1.00000
     98      -4.6372      1.00000
     99      -4.5857      1.00000
    100      -4.5223      1.00000
    101      -4.4953      1.00000
    102      -4.4362      1.00000
    103      -4.3834      1.00000
    104      -4.2498      1.00000
    105      -4.0409      1.00000
    106      -3.8994      1.00000
    107      -3.8740      1.00000
    108      -3.7978      1.00000
    109      -3.6497      1.00000
    110      -3.5703      1.00000
    111      -3.3736      1.00000
    112      -3.2067      1.00000
    113      -3.0875      1.00000
    114      -2.9538      1.00000
    115      -2.8463      1.00000
    116      -2.8091      1.00000
    117      -2.7158      1.00000
    118      -2.6358      1.00000
    119      -2.6084      1.00000
    120      -2.5356      1.00000
    121      -2.4244      1.00000
    122      -2.3387      1.00000
    123      -2.2784      1.00000
    124      -2.2584      1.00000
    125      -2.2043      1.00000
    126      -2.1765      1.00000
    127      -2.1725      1.00000
    128      -2.1329      1.00000
    129      -2.1140      1.00000
    130      -2.0868      1.00000
    131      -1.9966      1.00000
    132      -1.9171      1.00000
    133      -1.8818      1.00000
    134      -1.8523      1.00000
    135      -1.7327      1.00000
    136      -1.5150      0.00000
    137      -1.0343      0.00000
    138      -0.9624      0.00000
    139      -0.8848      0.00000
    140      -0.6896      0.00000
    141      -0.4498      0.00000
    142       0.0514      0.00000
    143       0.1066      0.00000
    144       0.3024      0.00000
    145       1.6370      0.00000
    146       1.6941      0.00000
    147       1.8419      0.00000
    148       1.9104      0.00000
    149       1.9363      0.00000
    150       2.0328      0.00000
    151       2.3885      0.00000
    152       2.6513      0.00000
    153       2.8395      0.00000
    154       3.0494      0.00000
    155       3.2557      0.00000
    156       3.4847      0.00000
    157       3.5624      0.00000
    158       3.5868      0.00000
    159       3.6660      0.00000
    160       4.0922      0.00000
    161       4.2452      0.00000
    162       4.3731      0.00000
    163       4.4491      0.00000
    164       4.5934      0.00000
    165       4.6667      0.00000
    166       4.7915      0.00000
    167       4.9495      0.00000
    168       5.1596      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8343      1.00000
      2     -24.8297      1.00000
      3     -24.4559      1.00000
      4     -24.4316      1.00000
      5     -24.3305      1.00000
      6     -24.2691      1.00000
      7     -22.8813      1.00000
      8     -22.8591      1.00000
      9     -22.7979      1.00000
     10     -22.7592      1.00000
     11     -22.6881      1.00000
     12     -22.6212      1.00000
     13     -22.4339      1.00000
     14     -22.4227      1.00000
     15     -22.0144      1.00000
     16     -22.0060      1.00000
     17     -21.9753      1.00000
     18     -21.8878      1.00000
     19     -18.4947      1.00000
     20     -18.4451      1.00000
     21     -18.3357      1.00000
     22     -16.6406      1.00000
     23     -16.5945      1.00000
     24     -16.4648      1.00000
     25     -15.1843      1.00000
     26     -15.1095      1.00000
     27     -15.0032      1.00000
     28     -14.0605      1.00000
     29     -13.9980      1.00000
     30     -13.8088      1.00000
     31     -12.3039      1.00000
     32     -12.2768      1.00000
     33     -12.1697      1.00000
     34     -11.9961      1.00000
     35     -11.8660      1.00000
     36     -11.5607      1.00000
     37     -11.3856      1.00000
     38     -11.0973      1.00000
     39     -10.9459      1.00000
     40     -10.5846      1.00000
     41     -10.4072      1.00000
     42     -10.2785      1.00000
     43     -10.2181      1.00000
     44     -10.0912      1.00000
     45      -9.9426      1.00000
     46      -9.8847      1.00000
     47      -9.6996      1.00000
     48      -9.6281      1.00000
     49      -9.5533      1.00000
     50      -9.3857      1.00000
     51      -9.2213      1.00000
     52      -9.1585      1.00000
     53      -9.0566      1.00000
     54      -9.0357      1.00000
     55      -8.9288      1.00000
     56      -8.9027      1.00000
     57      -8.8112      1.00000
     58      -8.5535      1.00000
     59      -8.4544      1.00000
     60      -8.2817      1.00000
     61      -8.2416      1.00000
     62      -8.1464      1.00000
     63      -8.0261      1.00000
     64      -7.8637      1.00000
     65      -7.7666      1.00000
     66      -7.7049      1.00000
     67      -7.6359      1.00000
     68      -7.5946      1.00000
     69      -7.5463      1.00000
     70      -7.5126      1.00000
     71      -7.4825      1.00000
     72      -7.4506      1.00000
     73      -7.3826      1.00000
     74      -7.3620      1.00000
     75      -7.1622      1.00000
     76      -6.8166      1.00000
     77      -6.7403      1.00000
     78      -6.6589      1.00000
     79      -6.4037      1.00000
     80      -6.2165      1.00000
     81      -5.8692      1.00000
     82      -5.8232      1.00000
     83      -5.7266      1.00000
     84      -5.6494      1.00000
     85      -5.6149      1.00000
     86      -5.5526      1.00000
     87      -5.4455      1.00000
     88      -5.4027      1.00000
     89      -5.2890      1.00000
     90      -5.2374      1.00000
     91      -5.1637      1.00000
     92      -5.0778      1.00000
     93      -5.0486      1.00000
     94      -4.9772      1.00000
     95      -4.9213      1.00000
     96      -4.8737      1.00000
     97      -4.7480      1.00000
     98      -4.6284      1.00000
     99      -4.5612      1.00000
    100      -4.5254      1.00000
    101      -4.4707      1.00000
    102      -4.4099      1.00000
    103      -4.3430      1.00000
    104      -4.2768      1.00000
    105      -4.1009      1.00000
    106      -3.8976      1.00000
    107      -3.8891      1.00000
    108      -3.8005      1.00000
    109      -3.6456      1.00000
    110      -3.5610      1.00000
    111      -3.3602      1.00000
    112      -3.2085      1.00000
    113      -3.0461      1.00000
    114      -3.0139      1.00000
    115      -2.8553      1.00000
    116      -2.7582      1.00000
    117      -2.7263      1.00000
    118      -2.6687      1.00000
    119      -2.6224      1.00000
    120      -2.5109      1.00000
    121      -2.4224      1.00000
    122      -2.3570      1.00000
    123      -2.2864      1.00000
    124      -2.2373      1.00000
    125      -2.2129      1.00000
    126      -2.1836      1.00000
    127      -2.1523      1.00000
    128      -2.1288      1.00000
    129      -2.1226      1.00000
    130      -2.0451      1.00000
    131      -2.0200      1.00000
    132      -1.9201      1.00000
    133      -1.8772      1.00000
    134      -1.8620      1.00000
    135      -1.7341      1.00000
    136      -1.5124      0.00000
    137      -1.0382      0.00000
    138      -0.9567      0.00000
    139      -0.8600      0.00000
    140      -0.7424      0.00000
    141      -0.4235      0.00000
    142       0.0535      0.00000
    143       0.1037      0.00000
    144       0.2984      0.00000
    145       1.6609      0.00000
    146       1.6840      0.00000
    147       1.8633      0.00000
    148       1.8938      0.00000
    149       1.9346      0.00000
    150       2.0187      0.00000
    151       2.3446      0.00000
    152       2.7197      0.00000
    153       2.8951      0.00000
    154       3.0535      0.00000
    155       3.2052      0.00000
    156       3.4375      0.00000
    157       3.4999      0.00000
    158       3.5735      0.00000
    159       3.6600      0.00000
    160       4.0768      0.00000
    161       4.2915      0.00000
    162       4.3344      0.00000
    163       4.4602      0.00000
    164       4.5447      0.00000
    165       4.6873      0.00000
    166       4.7581      0.00000
    167       4.8837      0.00000
    168       5.1308      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8204      1.00000
      2     -24.8162      1.00000
      3     -24.4557      1.00000
      4     -24.4282      1.00000
      5     -24.3303      1.00000
      6     -24.2664      1.00000
      7     -22.9323      1.00000
      8     -22.9111      1.00000
      9     -22.8180      1.00000
     10     -22.7812      1.00000
     11     -22.7010      1.00000
     12     -22.6288      1.00000
     13     -22.4112      1.00000
     14     -22.4019      1.00000
     15     -21.9970      1.00000
     16     -21.9922      1.00000
     17     -21.9493      1.00000
     18     -21.8666      1.00000
     19     -18.4812      1.00000
     20     -18.4343      1.00000
     21     -18.3269      1.00000
     22     -16.6350      1.00000
     23     -16.5941      1.00000
     24     -16.4625      1.00000
     25     -15.1937      1.00000
     26     -15.1348      1.00000
     27     -15.0198      1.00000
     28     -14.0307      1.00000
     29     -13.9732      1.00000
     30     -13.7825      1.00000
     31     -12.2777      1.00000
     32     -12.2487      1.00000
     33     -12.1418      1.00000
     34     -12.0370      1.00000
     35     -11.8782      1.00000
     36     -11.6424      1.00000
     37     -11.3525      1.00000
     38     -11.1702      1.00000
     39     -10.9686      1.00000
     40     -10.5527      1.00000
     41     -10.3929      1.00000
     42     -10.2732      1.00000
     43     -10.1637      1.00000
     44     -10.1219      1.00000
     45      -9.9947      1.00000
     46      -9.8464      1.00000
     47      -9.7894      1.00000
     48      -9.7040      1.00000
     49      -9.4728      1.00000
     50      -9.3749      1.00000
     51      -9.1891      1.00000
     52      -9.1325      1.00000
     53      -8.9963      1.00000
     54      -8.9459      1.00000
     55      -8.8885      1.00000
     56      -8.8154      1.00000
     57      -8.7265      1.00000
     58      -8.6360      1.00000
     59      -8.5360      1.00000
     60      -8.3654      1.00000
     61      -8.3501      1.00000
     62      -8.2717      1.00000
     63      -8.1860      1.00000
     64      -7.9277      1.00000
     65      -7.8697      1.00000
     66      -7.8349      1.00000
     67      -7.7265      1.00000
     68      -7.6992      1.00000
     69      -7.6020      1.00000
     70      -7.5294      1.00000
     71      -7.4816      1.00000
     72      -7.3079      1.00000
     73      -7.2143      1.00000
     74      -7.1568      1.00000
     75      -7.0529      1.00000
     76      -6.6761      1.00000
     77      -6.5630      1.00000
     78      -6.4952      1.00000
     79      -6.3761      1.00000
     80      -6.2094      1.00000
     81      -6.0817      1.00000
     82      -5.9182      1.00000
     83      -5.7639      1.00000
     84      -5.7217      1.00000
     85      -5.5995      1.00000
     86      -5.4833      1.00000
     87      -5.4242      1.00000
     88      -5.3722      1.00000
     89      -5.3145      1.00000
     90      -5.2594      1.00000
     91      -5.1564      1.00000
     92      -5.0448      1.00000
     93      -4.9969      1.00000
     94      -4.9369      1.00000
     95      -4.8394      1.00000
     96      -4.7754      1.00000
     97      -4.7288      1.00000
     98      -4.6247      1.00000
     99      -4.5367      1.00000
    100      -4.4922      1.00000
    101      -4.4773      1.00000
    102      -4.3921      1.00000
    103      -4.3154      1.00000
    104      -4.2941      1.00000
    105      -4.1400      1.00000
    106      -3.9857      1.00000
    107      -3.9499      1.00000
    108      -3.8297      1.00000
    109      -3.6844      1.00000
    110      -3.5392      1.00000
    111      -3.3824      1.00000
    112      -3.2439      1.00000
    113      -3.0579      1.00000
    114      -2.9492      1.00000
    115      -2.8654      1.00000
    116      -2.7955      1.00000
    117      -2.7775      1.00000
    118      -2.7020      1.00000
    119      -2.6457      1.00000
    120      -2.5372      1.00000
    121      -2.4712      1.00000
    122      -2.3962      1.00000
    123      -2.3375      1.00000
    124      -2.2515      1.00000
    125      -2.2282      1.00000
    126      -2.1984      1.00000
    127      -2.1541      1.00000
    128      -2.1058      1.00000
    129      -2.0883      1.00000
    130      -2.0256      1.00000
    131      -1.9601      1.00000
    132      -1.9091      1.00000
    133      -1.8911      1.00000
    134      -1.8433      1.00000
    135      -1.7657      1.00000
    136      -1.5032      0.00000
    137      -1.0359      0.00000
    138      -0.9789      0.00000
    139      -0.8922      0.00000
    140      -0.7660      0.00000
    141      -0.4209      0.00000
    142      -0.0651      0.00000
    143       0.0184      0.00000
    144       0.2082      0.00000
    145       1.7311      0.00000
    146       1.8020      0.00000
    147       1.9338      0.00000
    148       1.9587      0.00000
    149       1.9859      0.00000
    150       2.0917      0.00000
    151       2.6706      0.00000
    152       2.8931      0.00000
    153       3.0920      0.00000
    154       3.2861      0.00000
    155       3.3509      0.00000
    156       3.5569      0.00000
    157       3.6116      0.00000
    158       3.7240      0.00000
    159       3.7650      0.00000
    160       3.8820      0.00000
    161       4.0183      0.00000
    162       4.1493      0.00000
    163       4.2861      0.00000
    164       4.4176      0.00000
    165       4.5108      0.00000
    166       4.6641      0.00000
    167       4.8207      0.00000
    168       4.9186      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8204      1.00000
      2     -24.8162      1.00000
      3     -24.4557      1.00000
      4     -24.4282      1.00000
      5     -24.3303      1.00000
      6     -24.2664      1.00000
      7     -22.9321      1.00000
      8     -22.9112      1.00000
      9     -22.8179      1.00000
     10     -22.7817      1.00000
     11     -22.7008      1.00000
     12     -22.6286      1.00000
     13     -22.4124      1.00000
     14     -22.4009      1.00000
     15     -21.9968      1.00000
     16     -21.9924      1.00000
     17     -21.9493      1.00000
     18     -21.8666      1.00000
     19     -18.4821      1.00000
     20     -18.4332      1.00000
     21     -18.3271      1.00000
     22     -16.6347      1.00000
     23     -16.5942      1.00000
     24     -16.4626      1.00000
     25     -15.2040      1.00000
     26     -15.1200      1.00000
     27     -15.0244      1.00000
     28     -14.0350      1.00000
     29     -13.9659      1.00000
     30     -13.7853      1.00000
     31     -12.2862      1.00000
     32     -12.2375      1.00000
     33     -12.1364      1.00000
     34     -12.0222      1.00000
     35     -11.9139      1.00000
     36     -11.6300      1.00000
     37     -11.3950      1.00000
     38     -11.0946      1.00000
     39     -10.9899      1.00000
     40     -10.5558      1.00000
     41     -10.3790      1.00000
     42     -10.2924      1.00000
     43     -10.1797      1.00000
     44     -10.1001      1.00000
     45     -10.0102      1.00000
     46      -9.8812      1.00000
     47      -9.7541      1.00000
     48      -9.7046      1.00000
     49      -9.4481      1.00000
     50      -9.3887      1.00000
     51      -9.1866      1.00000
     52      -9.1173      1.00000
     53      -9.0281      1.00000
     54      -8.9594      1.00000
     55      -8.8840      1.00000
     56      -8.8112      1.00000
     57      -8.7140      1.00000
     58      -8.5932      1.00000
     59      -8.5773      1.00000
     60      -8.3841      1.00000
     61      -8.3491      1.00000
     62      -8.2478      1.00000
     63      -8.1881      1.00000
     64      -7.9185      1.00000
     65      -7.8806      1.00000
     66      -7.8075      1.00000
     67      -7.7593      1.00000
     68      -7.7110      1.00000
     69      -7.5931      1.00000
     70      -7.5135      1.00000
     71      -7.4863      1.00000
     72      -7.3248      1.00000
     73      -7.2136      1.00000
     74      -7.1355      1.00000
     75      -7.0620      1.00000
     76      -6.6594      1.00000
     77      -6.5855      1.00000
     78      -6.4969      1.00000
     79      -6.3601      1.00000
     80      -6.2301      1.00000
     81      -6.0706      1.00000
     82      -5.9254      1.00000
     83      -5.7805      1.00000
     84      -5.7103      1.00000
     85      -5.5871      1.00000
     86      -5.4513      1.00000
     87      -5.4216      1.00000
     88      -5.3641      1.00000
     89      -5.3296      1.00000
     90      -5.2915      1.00000
     91      -5.1562      1.00000
     92      -5.0530      1.00000
     93      -4.9685      1.00000
     94      -4.9441      1.00000
     95      -4.8723      1.00000
     96      -4.7624      1.00000
     97      -4.7214      1.00000
     98      -4.6304      1.00000
     99      -4.5356      1.00000
    100      -4.4914      1.00000
    101      -4.4475      1.00000
    102      -4.3949      1.00000
    103      -4.3560      1.00000
    104      -4.2663      1.00000
    105      -4.1331      1.00000
    106      -3.9839      1.00000
    107      -3.9417      1.00000
    108      -3.8605      1.00000
    109      -3.6651      1.00000
    110      -3.5559      1.00000
    111      -3.3867      1.00000
    112      -3.2411      1.00000
    113      -3.0878      1.00000
    114      -2.9190      1.00000
    115      -2.8360      1.00000
    116      -2.8146      1.00000
    117      -2.7555      1.00000
    118      -2.7139      1.00000
    119      -2.6690      1.00000
    120      -2.5353      1.00000
    121      -2.4603      1.00000
    122      -2.3927      1.00000
    123      -2.3300      1.00000
    124      -2.2593      1.00000
    125      -2.2280      1.00000
    126      -2.1949      1.00000
    127      -2.1654      1.00000
    128      -2.0982      1.00000
    129      -2.0914      1.00000
    130      -2.0370      1.00000
    131      -1.9609      1.00000
    132      -1.9241      1.00000
    133      -1.8754      1.00000
    134      -1.8397      1.00000
    135      -1.7550      1.00000
    136      -1.5029      0.00000
    137      -1.0399      0.00000
    138      -0.9943      0.00000
    139      -0.8968      0.00000
    140      -0.7520      0.00000
    141      -0.4169      0.00000
    142      -0.0689      0.00000
    143       0.0297      0.00000
    144       0.1994      0.00000
    145       1.7338      0.00000
    146       1.7941      0.00000
    147       1.9371      0.00000
    148       1.9449      0.00000
    149       2.0125      0.00000
    150       2.0804      0.00000
    151       2.6900      0.00000
    152       2.8377      0.00000
    153       3.1635      0.00000
    154       3.2834      0.00000
    155       3.3257      0.00000
    156       3.5638      0.00000
    157       3.6135      0.00000
    158       3.7062      0.00000
    159       3.7880      0.00000
    160       3.9309      0.00000
    161       3.9725      0.00000
    162       4.2539      0.00000
    163       4.4035      0.00000
    164       4.5715      0.00000
    165       4.6897      0.00000
    166       4.8012      0.00000
    167       4.9946      0.00000
    168       5.1586      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8344      1.00000
      2     -24.8296      1.00000
      3     -24.4559      1.00000
      4     -24.4316      1.00000
      5     -24.3305      1.00000
      6     -24.2691      1.00000
      7     -22.8815      1.00000
      8     -22.8587      1.00000
      9     -22.7976      1.00000
     10     -22.7604      1.00000
     11     -22.6875      1.00000
     12     -22.6209      1.00000
     13     -22.4354      1.00000
     14     -22.4214      1.00000
     15     -22.0143      1.00000
     16     -22.0062      1.00000
     17     -21.9752      1.00000
     18     -21.8878      1.00000
     19     -18.4954      1.00000
     20     -18.4442      1.00000
     21     -18.3359      1.00000
     22     -16.6402      1.00000
     23     -16.5947      1.00000
     24     -16.4649      1.00000
     25     -15.1927      1.00000
     26     -15.0968      1.00000
     27     -15.0076      1.00000
     28     -14.0643      1.00000
     29     -13.9916      1.00000
     30     -13.8114      1.00000
     31     -12.2984      1.00000
     32     -12.2815      1.00000
     33     -12.1684      1.00000
     34     -11.9429      1.00000
     35     -11.9320      1.00000
     36     -11.5556      1.00000
     37     -11.4038      1.00000
     38     -11.0723      1.00000
     39     -10.9281      1.00000
     40     -10.5879      1.00000
     41     -10.3832      1.00000
     42     -10.3260      1.00000
     43     -10.2153      1.00000
     44     -10.0863      1.00000
     45      -9.9679      1.00000
     46      -9.8702      1.00000
     47      -9.7233      1.00000
     48      -9.6232      1.00000
     49      -9.5051      1.00000
     50      -9.3921      1.00000
     51      -9.2229      1.00000
     52      -9.1408      1.00000
     53      -9.0894      1.00000
     54      -9.0443      1.00000
     55      -8.9329      1.00000
     56      -8.8815      1.00000
     57      -8.8149      1.00000
     58      -8.5717      1.00000
     59      -8.4525      1.00000
     60      -8.2681      1.00000
     61      -8.2258      1.00000
     62      -8.1176      1.00000
     63      -8.0663      1.00000
     64      -7.8367      1.00000
     65      -7.8267      1.00000
     66      -7.6656      1.00000
     67      -7.6289      1.00000
     68      -7.5935      1.00000
     69      -7.5713      1.00000
     70      -7.5282      1.00000
     71      -7.4615      1.00000
     72      -7.4527      1.00000
     73      -7.3956      1.00000
     74      -7.3316      1.00000
     75      -7.1708      1.00000
     76      -6.8183      1.00000
     77      -6.7498      1.00000
     78      -6.6541      1.00000
     79      -6.3918      1.00000
     80      -6.2322      1.00000
     81      -5.8701      1.00000
     82      -5.8203      1.00000
     83      -5.7240      1.00000
     84      -5.6797      1.00000
     85      -5.6061      1.00000
     86      -5.5089      1.00000
     87      -5.4586      1.00000
     88      -5.3837      1.00000
     89      -5.3205      1.00000
     90      -5.2100      1.00000
     91      -5.1625      1.00000
     92      -5.1046      1.00000
     93      -5.0358      1.00000
     94      -4.9758      1.00000
     95      -4.9284      1.00000
     96      -4.8753      1.00000
     97      -4.7631      1.00000
     98      -4.6132      1.00000
     99      -4.5638      1.00000
    100      -4.5210      1.00000
    101      -4.4931      1.00000
    102      -4.4228      1.00000
    103      -4.3333      1.00000
    104      -4.2275      1.00000
    105      -4.1163      1.00000
    106      -3.8977      1.00000
    107      -3.8888      1.00000
    108      -3.8095      1.00000
    109      -3.6403      1.00000
    110      -3.5744      1.00000
    111      -3.3594      1.00000
    112      -3.2127      1.00000
    113      -3.0560      1.00000
    114      -2.9921      1.00000
    115      -2.8364      1.00000
    116      -2.8036      1.00000
    117      -2.7422      1.00000
    118      -2.6533      1.00000
    119      -2.6231      1.00000
    120      -2.4636      1.00000
    121      -2.4212      1.00000
    122      -2.3624      1.00000
    123      -2.2816      1.00000
    124      -2.2503      1.00000
    125      -2.2076      1.00000
    126      -2.1782      1.00000
    127      -2.1727      1.00000
    128      -2.1313      1.00000
    129      -2.1181      1.00000
    130      -2.0711      1.00000
    131      -2.0014      1.00000
    132      -1.9279      1.00000
    133      -1.8943      1.00000
    134      -1.8382      1.00000
    135      -1.7197      1.00000
    136      -1.5107      0.00000
    137      -1.0343      0.00000
    138      -0.9815      0.00000
    139      -0.8763      0.00000
    140      -0.7191      0.00000
    141      -0.4190      0.00000
    142       0.0496      0.00000
    143       0.1123      0.00000
    144       0.2929      0.00000
    145       1.6366      0.00000
    146       1.7172      0.00000
    147       1.8553      0.00000
    148       1.8993      0.00000
    149       1.9187      0.00000
    150       2.0280      0.00000
    151       2.3476      0.00000
    152       2.7040      0.00000
    153       2.8966      0.00000
    154       3.0882      0.00000
    155       3.1960      0.00000
    156       3.4268      0.00000
    157       3.4815      0.00000
    158       3.5755      0.00000
    159       3.6604      0.00000
    160       4.1120      0.00000
    161       4.3022      0.00000
    162       4.3784      0.00000
    163       4.5083      0.00000
    164       4.5971      0.00000
    165       4.6793      0.00000
    166       4.8197      0.00000
    167       5.1283      0.00000
    168       5.2264      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8611      1.00000
      2     -24.7929      1.00000
      3     -24.4803      1.00000
      4     -24.3881      1.00000
      5     -24.3020      1.00000
      6     -24.2972      1.00000
      7     -22.8920      1.00000
      8     -22.8743      1.00000
      9     -22.8345      1.00000
     10     -22.7555      1.00000
     11     -22.7071      1.00000
     12     -22.6000      1.00000
     13     -22.4705      1.00000
     14     -22.3800      1.00000
     15     -22.0545      1.00000
     16     -21.9487      1.00000
     17     -21.9365      1.00000
     18     -21.9253      1.00000
     19     -18.5048      1.00000
     20     -18.4395      1.00000
     21     -18.3391      1.00000
     22     -16.6458      1.00000
     23     -16.5961      1.00000
     24     -16.4616      1.00000
     25     -15.1958      1.00000
     26     -15.0965      1.00000
     27     -15.0166      1.00000
     28     -14.0624      1.00000
     29     -13.9980      1.00000
     30     -13.8103      1.00000
     31     -12.3114      1.00000
     32     -12.2779      1.00000
     33     -12.1609      1.00000
     34     -12.0020      1.00000
     35     -11.8660      1.00000
     36     -11.5835      1.00000
     37     -11.2910      1.00000
     38     -11.1545      1.00000
     39     -10.9188      1.00000
     40     -10.6089      1.00000
     41     -10.4853      1.00000
     42     -10.2846      1.00000
     43     -10.1802      1.00000
     44     -10.0476      1.00000
     45      -9.9620      1.00000
     46      -9.8145      1.00000
     47      -9.7364      1.00000
     48      -9.6864      1.00000
     49      -9.4620      1.00000
     50      -9.3895      1.00000
     51      -9.2484      1.00000
     52      -9.1402      1.00000
     53      -9.0908      1.00000
     54      -9.0173      1.00000
     55      -8.9496      1.00000
     56      -8.8740      1.00000
     57      -8.8216      1.00000
     58      -8.5422      1.00000
     59      -8.4922      1.00000
     60      -8.3025      1.00000
     61      -8.2259      1.00000
     62      -8.1302      1.00000
     63      -8.0764      1.00000
     64      -7.8772      1.00000
     65      -7.7422      1.00000
     66      -7.7144      1.00000
     67      -7.6343      1.00000
     68      -7.5840      1.00000
     69      -7.5506      1.00000
     70      -7.5319      1.00000
     71      -7.4815      1.00000
     72      -7.4593      1.00000
     73      -7.3844      1.00000
     74      -7.2892      1.00000
     75      -7.2309      1.00000
     76      -6.8207      1.00000
     77      -6.7392      1.00000
     78      -6.6912      1.00000
     79      -6.4206      1.00000
     80      -6.2280      1.00000
     81      -5.8883      1.00000
     82      -5.8306      1.00000
     83      -5.6858      1.00000
     84      -5.6609      1.00000
     85      -5.6018      1.00000
     86      -5.5047      1.00000
     87      -5.4613      1.00000
     88      -5.3940      1.00000
     89      -5.2922      1.00000
     90      -5.2157      1.00000
     91      -5.1561      1.00000
     92      -5.1080      1.00000
     93      -5.0575      1.00000
     94      -4.9877      1.00000
     95      -4.9153      1.00000
     96      -4.8535      1.00000
     97      -4.7603      1.00000
     98      -4.6733      1.00000
     99      -4.6219      1.00000
    100      -4.5360      1.00000
    101      -4.4779      1.00000
    102      -4.4416      1.00000
    103      -4.2927      1.00000
    104      -4.1931      1.00000
    105      -4.0805      1.00000
    106      -3.9527      1.00000
    107      -3.8685      1.00000
    108      -3.7826      1.00000
    109      -3.7385      1.00000
    110      -3.6317      1.00000
    111      -3.4196      1.00000
    112      -3.2613      1.00000
    113      -3.0586      1.00000
    114      -2.9973      1.00000
    115      -2.9068      1.00000
    116      -2.7903      1.00000
    117      -2.7233      1.00000
    118      -2.6368      1.00000
    119      -2.5871      1.00000
    120      -2.5020      1.00000
    121      -2.3871      1.00000
    122      -2.3241      1.00000
    123      -2.2781      1.00000
    124      -2.2398      1.00000
    125      -2.2269      1.00000
    126      -2.1834      1.00000
    127      -2.1660      1.00000
    128      -2.1405      1.00000
    129      -2.1109      1.00000
    130      -2.0909      1.00000
    131      -2.0010      1.00000
    132      -1.9217      1.00000
    133      -1.8531      1.00000
    134      -1.7719      1.00000
    135      -1.7311      1.00000
    136      -1.4528      0.00000
    137      -0.9983      0.00000
    138      -0.9255      0.00000
    139      -0.8354      0.00000
    140      -0.7571      0.00000
    141      -0.3892      0.00000
    142       0.0355      0.00000
    143       0.1112      0.00000
    144       0.2979      0.00000
    145       1.6498      0.00000
    146       1.7009      0.00000
    147       1.8069      0.00000
    148       1.9140      0.00000
    149       1.9301      0.00000
    150       2.0421      0.00000
    151       2.4637      0.00000
    152       2.5731      0.00000
    153       2.7109      0.00000
    154       3.2430      0.00000
    155       3.2924      0.00000
    156       3.4553      0.00000
    157       3.5355      0.00000
    158       3.6140      0.00000
    159       3.7268      0.00000
    160       4.0645      0.00000
    161       4.1452      0.00000
    162       4.3678      0.00000
    163       4.4135      0.00000
    164       4.5994      0.00000
    165       4.6616      0.00000
    166       4.7114      0.00000
    167       4.8113      0.00000
    168       5.0544      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8475      1.00000
      2     -24.7790      1.00000
      3     -24.4792      1.00000
      4     -24.3845      1.00000
      5     -24.3021      1.00000
      6     -24.2949      1.00000
      7     -22.9421      1.00000
      8     -22.9233      1.00000
      9     -22.8583      1.00000
     10     -22.7731      1.00000
     11     -22.7171      1.00000
     12     -22.6160      1.00000
     13     -22.4451      1.00000
     14     -22.3604      1.00000
     15     -22.0371      1.00000
     16     -21.9380      1.00000
     17     -21.9071      1.00000
     18     -21.9051      1.00000
     19     -18.4935      1.00000
     20     -18.4269      1.00000
     21     -18.3298      1.00000
     22     -16.6407      1.00000
     23     -16.5954      1.00000
     24     -16.4592      1.00000
     25     -15.2093      1.00000
     26     -15.1166      1.00000
     27     -15.0348      1.00000
     28     -14.0311      1.00000
     29     -13.9735      1.00000
     30     -13.7831      1.00000
     31     -12.2832      1.00000
     32     -12.2423      1.00000
     33     -12.1494      1.00000
     34     -12.0305      1.00000
     35     -11.8949      1.00000
     36     -11.6473      1.00000
     37     -11.3012      1.00000
     38     -11.1512      1.00000
     39     -10.9958      1.00000
     40     -10.5962      1.00000
     41     -10.4185      1.00000
     42     -10.2605      1.00000
     43     -10.1802      1.00000
     44     -10.0814      1.00000
     45      -9.9448      1.00000
     46      -9.8712      1.00000
     47      -9.7668      1.00000
     48      -9.7081      1.00000
     49      -9.5134      1.00000
     50      -9.3312      1.00000
     51      -9.2542      1.00000
     52      -9.0683      1.00000
     53      -9.0024      1.00000
     54      -8.9451      1.00000
     55      -8.9001      1.00000
     56      -8.7453      1.00000
     57      -8.7240      1.00000
     58      -8.6540      1.00000
     59      -8.6276      1.00000
     60      -8.4162      1.00000
     61      -8.3145      1.00000
     62      -8.2373      1.00000
     63      -8.1502      1.00000
     64      -7.9574      1.00000
     65      -7.9061      1.00000
     66      -7.8605      1.00000
     67      -7.7558      1.00000
     68      -7.6600      1.00000
     69      -7.6165      1.00000
     70      -7.5475      1.00000
     71      -7.4846      1.00000
     72      -7.2705      1.00000
     73      -7.2037      1.00000
     74      -7.1414      1.00000
     75      -7.0918      1.00000
     76      -6.6802      1.00000
     77      -6.5737      1.00000
     78      -6.5330      1.00000
     79      -6.3852      1.00000
     80      -6.2194      1.00000
     81      -6.0336      1.00000
     82      -5.9626      1.00000
     83      -5.7407      1.00000
     84      -5.6329      1.00000
     85      -5.5884      1.00000
     86      -5.5136      1.00000
     87      -5.4176      1.00000
     88      -5.3707      1.00000
     89      -5.3601      1.00000
     90      -5.2875      1.00000
     91      -5.1636      1.00000
     92      -5.0966      1.00000
     93      -4.9636      1.00000
     94      -4.9001      1.00000
     95      -4.8842      1.00000
     96      -4.7676      1.00000
     97      -4.7211      1.00000
     98      -4.6462      1.00000
     99      -4.5653      1.00000
    100      -4.5087      1.00000
    101      -4.4590      1.00000
    102      -4.4174      1.00000
    103      -4.2864      1.00000
    104      -4.2373      1.00000
    105      -4.1319      1.00000
    106      -3.9936      1.00000
    107      -3.9372      1.00000
    108      -3.8390      1.00000
    109      -3.7735      1.00000
    110      -3.6042      1.00000
    111      -3.4468      1.00000
    112      -3.3028      1.00000
    113      -3.0624      1.00000
    114      -2.9601      1.00000
    115      -2.9028      1.00000
    116      -2.8114      1.00000
    117      -2.7948      1.00000
    118      -2.6854      1.00000
    119      -2.6053      1.00000
    120      -2.5016      1.00000
    121      -2.4333      1.00000
    122      -2.3937      1.00000
    123      -2.3068      1.00000
    124      -2.2668      1.00000
    125      -2.2344      1.00000
    126      -2.1887      1.00000
    127      -2.1626      1.00000
    128      -2.1092      1.00000
    129      -2.0789      1.00000
    130      -2.0289      1.00000
    131      -1.9815      1.00000
    132      -1.9255      1.00000
    133      -1.8239      1.00000
    134      -1.7988      1.00000
    135      -1.7012      1.00000
    136      -1.4615      0.00000
    137      -1.0579      0.00000
    138      -0.9970      0.00000
    139      -0.8400      0.00000
    140      -0.7414      0.00000
    141      -0.3897      0.00000
    142      -0.0716      0.00000
    143       0.0431      0.00000
    144       0.1894      0.00000
    145       1.7142      0.00000
    146       1.8232      0.00000
    147       1.8925      0.00000
    148       1.9732      0.00000
    149       2.0025      0.00000
    150       2.0878      0.00000
    151       2.7431      0.00000
    152       2.8465      0.00000
    153       2.9446      0.00000
    154       3.3695      0.00000
    155       3.4823      0.00000
    156       3.5802      0.00000
    157       3.6305      0.00000
    158       3.6847      0.00000
    159       3.7134      0.00000
    160       3.8246      0.00000
    161       4.1599      0.00000
    162       4.2261      0.00000
    163       4.4291      0.00000
    164       4.5005      0.00000
    165       4.5581      0.00000
    166       4.6380      0.00000
    167       4.7398      0.00000
    168       4.7677      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8476      1.00000
      2     -24.7790      1.00000
      3     -24.4792      1.00000
      4     -24.3845      1.00000
      5     -24.3021      1.00000
      6     -24.2949      1.00000
      7     -22.9416      1.00000
      8     -22.9237      1.00000
      9     -22.8583      1.00000
     10     -22.7729      1.00000
     11     -22.7177      1.00000
     12     -22.6156      1.00000
     13     -22.4450      1.00000
     14     -22.3606      1.00000
     15     -22.0371      1.00000
     16     -21.9380      1.00000
     17     -21.9077      1.00000
     18     -21.9046      1.00000
     19     -18.4942      1.00000
     20     -18.4264      1.00000
     21     -18.3296      1.00000
     22     -16.6405      1.00000
     23     -16.5956      1.00000
     24     -16.4591      1.00000
     25     -15.2180      1.00000
     26     -15.1128      1.00000
     27     -15.0294      1.00000
     28     -14.0345      1.00000
     29     -13.9725      1.00000
     30     -13.7800      1.00000
     31     -12.2887      1.00000
     32     -12.2390      1.00000
     33     -12.1443      1.00000
     34     -12.0108      1.00000
     35     -11.9108      1.00000
     36     -11.6697      1.00000
     37     -11.3416      1.00000
     38     -11.1315      1.00000
     39     -10.9676      1.00000
     40     -10.5189      1.00000
     41     -10.4137      1.00000
     42     -10.3158      1.00000
     43     -10.1520      1.00000
     44     -10.0875      1.00000
     45      -9.9438      1.00000
     46      -9.9110      1.00000
     47      -9.8104      1.00000
     48      -9.7074      1.00000
     49      -9.4476      1.00000
     50      -9.3846      1.00000
     51      -9.2259      1.00000
     52      -9.0876      1.00000
     53      -9.0267      1.00000
     54      -8.9462      1.00000
     55      -8.8753      1.00000
     56      -8.7923      1.00000
     57      -8.7104      1.00000
     58      -8.6473      1.00000
     59      -8.5753      1.00000
     60      -8.3987      1.00000
     61      -8.3086      1.00000
     62      -8.2645      1.00000
     63      -8.1731      1.00000
     64      -7.9294      1.00000
     65      -7.8850      1.00000
     66      -7.8079      1.00000
     67      -7.7511      1.00000
     68      -7.7157      1.00000
     69      -7.6104      1.00000
     70      -7.5574      1.00000
     71      -7.5066      1.00000
     72      -7.2877      1.00000
     73      -7.2134      1.00000
     74      -7.1771      1.00000
     75      -7.0479      1.00000
     76      -6.6622      1.00000
     77      -6.5884      1.00000
     78      -6.5203      1.00000
     79      -6.3778      1.00000
     80      -6.2033      1.00000
     81      -6.0533      1.00000
     82      -5.9523      1.00000
     83      -5.7847      1.00000
     84      -5.6573      1.00000
     85      -5.5987      1.00000
     86      -5.5041      1.00000
     87      -5.4445      1.00000
     88      -5.3699      1.00000
     89      -5.3151      1.00000
     90      -5.2595      1.00000
     91      -5.1627      1.00000
     92      -5.0632      1.00000
     93      -4.9658      1.00000
     94      -4.9139      1.00000
     95      -4.8647      1.00000
     96      -4.7456      1.00000
     97      -4.7170      1.00000
     98      -4.6438      1.00000
     99      -4.5416      1.00000
    100      -4.5342      1.00000
    101      -4.4827      1.00000
    102      -4.4064      1.00000
    103      -4.3255      1.00000
    104      -4.2393      1.00000
    105      -4.1492      1.00000
    106      -4.0062      1.00000
    107      -3.9329      1.00000
    108      -3.8331      1.00000
    109      -3.7641      1.00000
    110      -3.6212      1.00000
    111      -3.4496      1.00000
    112      -3.3030      1.00000
    113      -3.1020      1.00000
    114      -2.9526      1.00000
    115      -2.8496      1.00000
    116      -2.8040      1.00000
    117      -2.7507      1.00000
    118      -2.6821      1.00000
    119      -2.6510      1.00000
    120      -2.4837      1.00000
    121      -2.4346      1.00000
    122      -2.3824      1.00000
    123      -2.3230      1.00000
    124      -2.2680      1.00000
    125      -2.2335      1.00000
    126      -2.1854      1.00000
    127      -2.1709      1.00000
    128      -2.1061      1.00000
    129      -2.0921      1.00000
    130      -2.0260      1.00000
    131      -1.9800      1.00000
    132      -1.9150      1.00000
    133      -1.8311      1.00000
    134      -1.7977      1.00000
    135      -1.7040      1.00000
    136      -1.4616      0.00000
    137      -1.0897      0.00000
    138      -0.9869      0.00000
    139      -0.8467      0.00000
    140      -0.7341      0.00000
    141      -0.3773      0.00000
    142      -0.0728      0.00000
    143       0.0426      0.00000
    144       0.1976      0.00000
    145       1.7312      0.00000
    146       1.7858      0.00000
    147       1.9019      0.00000
    148       1.9635      0.00000
    149       2.0087      0.00000
    150       2.0953      0.00000
    151       2.6342      0.00000
    152       2.9276      0.00000
    153       3.1933      0.00000
    154       3.2564      0.00000
    155       3.3741      0.00000
    156       3.5571      0.00000
    157       3.6412      0.00000
    158       3.7025      0.00000
    159       3.7281      0.00000
    160       3.9094      0.00000
    161       3.9659      0.00000
    162       4.2092      0.00000
    163       4.4264      0.00000
    164       4.5439      0.00000
    165       4.7247      0.00000
    166       4.9285      0.00000
    167       5.0855      0.00000
    168       5.2023      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8611      1.00000
      2     -24.7929      1.00000
      3     -24.4803      1.00000
      4     -24.3881      1.00000
      5     -24.3020      1.00000
      6     -24.2972      1.00000
      7     -22.8924      1.00000
      8     -22.8731      1.00000
      9     -22.8353      1.00000
     10     -22.7555      1.00000
     11     -22.7073      1.00000
     12     -22.5996      1.00000
     13     -22.4703      1.00000
     14     -22.3803      1.00000
     15     -22.0544      1.00000
     16     -21.9486      1.00000
     17     -21.9367      1.00000
     18     -21.9252      1.00000
     19     -18.5056      1.00000
     20     -18.4387      1.00000
     21     -18.3390      1.00000
     22     -16.6456      1.00000
     23     -16.5962      1.00000
     24     -16.4616      1.00000
     25     -15.2038      1.00000
     26     -15.0933      1.00000
     27     -15.0115      1.00000
     28     -14.0650      1.00000
     29     -13.9975      1.00000
     30     -13.8075      1.00000
     31     -12.3079      1.00000
     32     -12.2806      1.00000
     33     -12.1604      1.00000
     34     -11.9556      1.00000
     35     -11.9145      1.00000
     36     -11.6125      1.00000
     37     -11.3200      1.00000
     38     -11.1048      1.00000
     39     -10.9097      1.00000
     40     -10.5473      1.00000
     41     -10.4799      1.00000
     42     -10.3050      1.00000
     43     -10.2245      1.00000
     44     -10.0737      1.00000
     45      -9.9278      1.00000
     46      -9.8486      1.00000
     47      -9.7338      1.00000
     48      -9.6265      1.00000
     49      -9.5034      1.00000
     50      -9.4334      1.00000
     51      -9.2061      1.00000
     52      -9.1427      1.00000
     53      -9.0697      1.00000
     54      -9.0204      1.00000
     55      -8.9671      1.00000
     56      -8.9229      1.00000
     57      -8.7886      1.00000
     58      -8.5572      1.00000
     59      -8.4615      1.00000
     60      -8.2979      1.00000
     61      -8.2377      1.00000
     62      -8.1352      1.00000
     63      -8.0243      1.00000
     64      -7.8481      1.00000
     65      -7.7843      1.00000
     66      -7.6856      1.00000
     67      -7.6398      1.00000
     68      -7.6042      1.00000
     69      -7.5504      1.00000
     70      -7.5416      1.00000
     71      -7.4913      1.00000
     72      -7.4639      1.00000
     73      -7.3959      1.00000
     74      -7.3255      1.00000
     75      -7.1921      1.00000
     76      -6.8082      1.00000
     77      -6.7433      1.00000
     78      -6.6904      1.00000
     79      -6.4154      1.00000
     80      -6.2085      1.00000
     81      -5.9076      1.00000
     82      -5.8307      1.00000
     83      -5.7707      1.00000
     84      -5.6490      1.00000
     85      -5.5828      1.00000
     86      -5.5368      1.00000
     87      -5.4199      1.00000
     88      -5.3644      1.00000
     89      -5.2879      1.00000
     90      -5.2139      1.00000
     91      -5.1517      1.00000
     92      -5.0948      1.00000
     93      -5.0660      1.00000
     94      -4.9814      1.00000
     95      -4.9071      1.00000
     96      -4.8587      1.00000
     97      -4.7472      1.00000
     98      -4.6641      1.00000
     99      -4.5974      1.00000
    100      -4.5364      1.00000
    101      -4.4773      1.00000
    102      -4.4294      1.00000
    103      -4.3650      1.00000
    104      -4.1905      1.00000
    105      -4.0906      1.00000
    106      -3.9532      1.00000
    107      -3.8730      1.00000
    108      -3.7735      1.00000
    109      -3.7408      1.00000
    110      -3.6410      1.00000
    111      -3.4289      1.00000
    112      -3.2752      1.00000
    113      -3.0887      1.00000
    114      -2.9871      1.00000
    115      -2.8525      1.00000
    116      -2.8013      1.00000
    117      -2.6966      1.00000
    118      -2.6447      1.00000
    119      -2.5771      1.00000
    120      -2.4856      1.00000
    121      -2.3830      1.00000
    122      -2.3268      1.00000
    123      -2.2962      1.00000
    124      -2.2412      1.00000
    125      -2.2266      1.00000
    126      -2.1779      1.00000
    127      -2.1720      1.00000
    128      -2.1410      1.00000
    129      -2.1241      1.00000
    130      -2.0836      1.00000
    131      -2.0012      1.00000
    132      -1.8896      1.00000
    133      -1.8759      1.00000
    134      -1.7800      1.00000
    135      -1.7288      1.00000
    136      -1.4542      0.00000
    137      -1.0172      0.00000
    138      -0.9279      0.00000
    139      -0.8637      0.00000
    140      -0.7352      0.00000
    141      -0.3706      0.00000
    142       0.0315      0.00000
    143       0.1172      0.00000
    144       0.3003      0.00000
    145       1.6303      0.00000
    146       1.7004      0.00000
    147       1.8300      0.00000
    148       1.9182      0.00000
    149       1.9234      0.00000
    150       2.0335      0.00000
    151       2.3895      0.00000
    152       2.6411      0.00000
    153       2.8592      0.00000
    154       3.0951      0.00000
    155       3.2238      0.00000
    156       3.4887      0.00000
    157       3.5460      0.00000
    158       3.5979      0.00000
    159       3.6632      0.00000
    160       4.1128      0.00000
    161       4.2311      0.00000
    162       4.3837      0.00000
    163       4.4761      0.00000
    164       4.5797      0.00000
    165       4.6789      0.00000
    166       4.7930      0.00000
    167       4.9396      0.00000
    168       5.1408      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8611      1.00000
      2     -24.7929      1.00000
      3     -24.4803      1.00000
      4     -24.3881      1.00000
      5     -24.3020      1.00000
      6     -24.2972      1.00000
      7     -22.8919      1.00000
      8     -22.8741      1.00000
      9     -22.8350      1.00000
     10     -22.7549      1.00000
     11     -22.7075      1.00000
     12     -22.6000      1.00000
     13     -22.4703      1.00000
     14     -22.3801      1.00000
     15     -22.0544      1.00000
     16     -21.9486      1.00000
     17     -21.9368      1.00000
     18     -21.9251      1.00000
     19     -18.5058      1.00000
     20     -18.4391      1.00000
     21     -18.3384      1.00000
     22     -16.6460      1.00000
     23     -16.5959      1.00000
     24     -16.4617      1.00000
     25     -15.1996      1.00000
     26     -15.0984      1.00000
     27     -15.0101      1.00000
     28     -14.0615      1.00000
     29     -14.0010      1.00000
     30     -13.8080      1.00000
     31     -12.3102      1.00000
     32     -12.2770      1.00000
     33     -12.1664      1.00000
     34     -11.9951      1.00000
     35     -11.8688      1.00000
     36     -11.5504      1.00000
     37     -11.3908      1.00000
     38     -11.0926      1.00000
     39     -10.9500      1.00000
     40     -10.5788      1.00000
     41     -10.4137      1.00000
     42     -10.2626      1.00000
     43     -10.2072      1.00000
     44     -10.0953      1.00000
     45      -9.9531      1.00000
     46      -9.8748      1.00000
     47      -9.7037      1.00000
     48      -9.6451      1.00000
     49      -9.5461      1.00000
     50      -9.3751      1.00000
     51      -9.2131      1.00000
     52      -9.1808      1.00000
     53      -9.0690      1.00000
     54      -9.0222      1.00000
     55      -8.9185      1.00000
     56      -8.9041      1.00000
     57      -8.8139      1.00000
     58      -8.5608      1.00000
     59      -8.4626      1.00000
     60      -8.2779      1.00000
     61      -8.2398      1.00000
     62      -8.1419      1.00000
     63      -8.0322      1.00000
     64      -7.8685      1.00000
     65      -7.7620      1.00000
     66      -7.7166      1.00000
     67      -7.6499      1.00000
     68      -7.6103      1.00000
     69      -7.5481      1.00000
     70      -7.5219      1.00000
     71      -7.4782      1.00000
     72      -7.4631      1.00000
     73      -7.4157      1.00000
     74      -7.3310      1.00000
     75      -7.1662      1.00000
     76      -6.8360      1.00000
     77      -6.7251      1.00000
     78      -6.6681      1.00000
     79      -6.4128      1.00000
     80      -6.2326      1.00000
     81      -5.8871      1.00000
     82      -5.7741      1.00000
     83      -5.7356      1.00000
     84      -5.7072      1.00000
     85      -5.6156      1.00000
     86      -5.5521      1.00000
     87      -5.4473      1.00000
     88      -5.3646      1.00000
     89      -5.3076      1.00000
     90      -5.2014      1.00000
     91      -5.1797      1.00000
     92      -5.0753      1.00000
     93      -5.0462      1.00000
     94      -4.9604      1.00000
     95      -4.9092      1.00000
     96      -4.8378      1.00000
     97      -4.7452      1.00000
     98      -4.6409      1.00000
     99      -4.6187      1.00000
    100      -4.5336      1.00000
    101      -4.4415      1.00000
    102      -4.4021      1.00000
    103      -4.3590      1.00000
    104      -4.2949      1.00000
    105      -4.1059      1.00000
    106      -3.9561      1.00000
    107      -3.8725      1.00000
    108      -3.7688      1.00000
    109      -3.7373      1.00000
    110      -3.6287      1.00000
    111      -3.4309      1.00000
    112      -3.2630      1.00000
    113      -3.0939      1.00000
    114      -2.9869      1.00000
    115      -2.8114      1.00000
    116      -2.7820      1.00000
    117      -2.7063      1.00000
    118      -2.6621      1.00000
    119      -2.5751      1.00000
    120      -2.5132      1.00000
    121      -2.3886      1.00000
    122      -2.3206      1.00000
    123      -2.2963      1.00000
    124      -2.2374      1.00000
    125      -2.2207      1.00000
    126      -2.1777      1.00000
    127      -2.1707      1.00000
    128      -2.1418      1.00000
    129      -2.1065      1.00000
    130      -2.0705      1.00000
    131      -2.0323      1.00000
    132      -1.9282      1.00000
    133      -1.8644      1.00000
    134      -1.8035      1.00000
    135      -1.7033      1.00000
    136      -1.4529      0.00000
    137      -0.9851      0.00000
    138      -0.9379      0.00000
    139      -0.8215      0.00000
    140      -0.7845      0.00000
    141      -0.3718      0.00000
    142       0.0382      0.00000
    143       0.1103      0.00000
    144       0.2975      0.00000
    145       1.6565      0.00000
    146       1.6912      0.00000
    147       1.8560      0.00000
    148       1.8731      0.00000
    149       1.9361      0.00000
    150       2.0262      0.00000
    151       2.3462      0.00000
    152       2.7057      0.00000
    153       2.9562      0.00000
    154       3.0174      0.00000
    155       3.2221      0.00000
    156       3.4420      0.00000
    157       3.5035      0.00000
    158       3.5754      0.00000
    159       3.6530      0.00000
    160       4.0780      0.00000
    161       4.2817      0.00000
    162       4.3409      0.00000
    163       4.4465      0.00000
    164       4.5591      0.00000
    165       4.7206      0.00000
    166       4.7431      0.00000
    167       4.8985      0.00000
    168       5.1409      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8475      1.00000
      2     -24.7790      1.00000
      3     -24.4792      1.00000
      4     -24.3845      1.00000
      5     -24.3021      1.00000
      6     -24.2949      1.00000
      7     -22.9413      1.00000
      8     -22.9244      1.00000
      9     -22.8576      1.00000
     10     -22.7737      1.00000
     11     -22.7172      1.00000
     12     -22.6159      1.00000
     13     -22.4449      1.00000
     14     -22.3605      1.00000
     15     -22.0372      1.00000
     16     -21.9379      1.00000
     17     -21.9076      1.00000
     18     -21.9047      1.00000
     19     -18.4935      1.00000
     20     -18.4271      1.00000
     21     -18.3297      1.00000
     22     -16.6406      1.00000
     23     -16.5955      1.00000
     24     -16.4592      1.00000
     25     -15.2104      1.00000
     26     -15.1222      1.00000
     27     -15.0269      1.00000
     28     -14.0318      1.00000
     29     -13.9764      1.00000
     30     -13.7811      1.00000
     31     -12.2867      1.00000
     32     -12.2450      1.00000
     33     -12.1414      1.00000
     34     -12.0344      1.00000
     35     -11.8821      1.00000
     36     -11.6323      1.00000
     37     -11.3578      1.00000
     38     -11.1662      1.00000
     39     -10.9715      1.00000
     40     -10.5504      1.00000
     41     -10.3938      1.00000
     42     -10.2664      1.00000
     43     -10.1569      1.00000
     44     -10.1039      1.00000
     45     -10.0125      1.00000
     46      -9.8406      1.00000
     47      -9.7895      1.00000
     48      -9.7157      1.00000
     49      -9.4771      1.00000
     50      -9.3679      1.00000
     51      -9.1869      1.00000
     52      -9.1420      1.00000
     53      -8.9880      1.00000
     54      -8.9509      1.00000
     55      -8.8757      1.00000
     56      -8.8146      1.00000
     57      -8.7378      1.00000
     58      -8.6400      1.00000
     59      -8.5444      1.00000
     60      -8.3911      1.00000
     61      -8.3361      1.00000
     62      -8.2558      1.00000
     63      -8.1843      1.00000
     64      -7.9268      1.00000
     65      -7.8751      1.00000
     66      -7.8377      1.00000
     67      -7.7299      1.00000
     68      -7.7106      1.00000
     69      -7.6001      1.00000
     70      -7.5436      1.00000
     71      -7.5063      1.00000
     72      -7.3138      1.00000
     73      -7.2249      1.00000
     74      -7.1527      1.00000
     75      -7.0523      1.00000
     76      -6.6919      1.00000
     77      -6.5518      1.00000
     78      -6.5026      1.00000
     79      -6.3822      1.00000
     80      -6.2371      1.00000
     81      -6.0640      1.00000
     82      -5.8980      1.00000
     83      -5.8096      1.00000
     84      -5.7421      1.00000
     85      -5.5748      1.00000
     86      -5.4858      1.00000
     87      -5.4311      1.00000
     88      -5.3617      1.00000
     89      -5.2952      1.00000
     90      -5.2497      1.00000
     91      -5.1381      1.00000
     92      -5.0673      1.00000
     93      -4.9772      1.00000
     94      -4.9547      1.00000
     95      -4.8272      1.00000
     96      -4.7772      1.00000
     97      -4.7259      1.00000
     98      -4.6103      1.00000
     99      -4.5521      1.00000
    100      -4.5216      1.00000
    101      -4.4704      1.00000
    102      -4.3843      1.00000
    103      -4.3287      1.00000
    104      -4.3058      1.00000
    105      -4.1474      1.00000
    106      -4.0038      1.00000
    107      -3.9471      1.00000
    108      -3.8467      1.00000
    109      -3.7496      1.00000
    110      -3.6005      1.00000
    111      -3.4427      1.00000
    112      -3.3077      1.00000
    113      -3.0874      1.00000
    114      -2.9423      1.00000
    115      -2.8135      1.00000
    116      -2.8104      1.00000
    117      -2.7374      1.00000
    118      -2.7106      1.00000
    119      -2.6598      1.00000
    120      -2.5207      1.00000
    121      -2.4340      1.00000
    122      -2.3726      1.00000
    123      -2.3243      1.00000
    124      -2.2806      1.00000
    125      -2.2227      1.00000
    126      -2.1945      1.00000
    127      -2.1581      1.00000
    128      -2.1224      1.00000
    129      -2.0927      1.00000
    130      -2.0351      1.00000
    131      -1.9789      1.00000
    132      -1.8901      1.00000
    133      -1.8465      1.00000
    134      -1.7931      1.00000
    135      -1.7008      1.00000
    136      -1.4624      0.00000
    137      -1.0629      0.00000
    138      -0.9938      0.00000
    139      -0.8278      0.00000
    140      -0.7666      0.00000
    141      -0.3755      0.00000
    142      -0.0709      0.00000
    143       0.0316      0.00000
    144       0.2047      0.00000
    145       1.7277      0.00000
    146       1.8050      0.00000
    147       1.9089      0.00000
    148       1.9583      0.00000
    149       1.9954      0.00000
    150       2.0934      0.00000
    151       2.6716      0.00000
    152       2.8726      0.00000
    153       3.1598      0.00000
    154       3.2607      0.00000
    155       3.3630      0.00000
    156       3.5564      0.00000
    157       3.6134      0.00000
    158       3.7268      0.00000
    159       3.7582      0.00000
    160       3.8808      0.00000
    161       4.0264      0.00000
    162       4.1498      0.00000
    163       4.2795      0.00000
    164       4.4107      0.00000
    165       4.5481      0.00000
    166       4.6681      0.00000
    167       4.8385      0.00000
    168       4.9541      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8475      1.00000
      2     -24.7790      1.00000
      3     -24.4792      1.00000
      4     -24.3845      1.00000
      5     -24.3021      1.00000
      6     -24.2949      1.00000
      7     -22.9411      1.00000
      8     -22.9246      1.00000
      9     -22.8575      1.00000
     10     -22.7739      1.00000
     11     -22.7171      1.00000
     12     -22.6156      1.00000
     13     -22.4450      1.00000
     14     -22.3605      1.00000
     15     -22.0372      1.00000
     16     -21.9380      1.00000
     17     -21.9069      1.00000
     18     -21.9052      1.00000
     19     -18.4941      1.00000
     20     -18.4263      1.00000
     21     -18.3299      1.00000
     22     -16.6404      1.00000
     23     -16.5955      1.00000
     24     -16.4593      1.00000
     25     -15.2183      1.00000
     26     -15.1093      1.00000
     27     -15.0320      1.00000
     28     -14.0359      1.00000
     29     -13.9692      1.00000
     30     -13.7840      1.00000
     31     -12.2939      1.00000
     32     -12.2358      1.00000
     33     -12.1354      1.00000
     34     -12.0208      1.00000
     35     -11.9151      1.00000
     36     -11.6235      1.00000
     37     -11.3949      1.00000
     38     -11.0977      1.00000
     39     -10.9868      1.00000
     40     -10.5516      1.00000
     41     -10.3782      1.00000
     42     -10.3015      1.00000
     43     -10.1660      1.00000
     44     -10.0922      1.00000
     45     -10.0092      1.00000
     46      -9.8779      1.00000
     47      -9.7724      1.00000
     48      -9.6943      1.00000
     49      -9.4572      1.00000
     50      -9.3836      1.00000
     51      -9.1859      1.00000
     52      -9.1249      1.00000
     53      -9.0280      1.00000
     54      -8.9580      1.00000
     55      -8.8875      1.00000
     56      -8.8044      1.00000
     57      -8.7118      1.00000
     58      -8.5998      1.00000
     59      -8.5822      1.00000
     60      -8.3902      1.00000
     61      -8.3506      1.00000
     62      -8.2420      1.00000
     63      -8.1841      1.00000
     64      -7.9210      1.00000
     65      -7.8787      1.00000
     66      -7.7979      1.00000
     67      -7.7605      1.00000
     68      -7.7328      1.00000
     69      -7.5880      1.00000
     70      -7.5559      1.00000
     71      -7.4965      1.00000
     72      -7.3407      1.00000
     73      -7.2111      1.00000
     74      -7.1210      1.00000
     75      -7.0726      1.00000
     76      -6.6717      1.00000
     77      -6.5660      1.00000
     78      -6.5071      1.00000
     79      -6.4004      1.00000
     80      -6.2008      1.00000
     81      -6.0825      1.00000
     82      -5.8953      1.00000
     83      -5.8343      1.00000
     84      -5.7318      1.00000
     85      -5.5922      1.00000
     86      -5.4551      1.00000
     87      -5.4152      1.00000
     88      -5.3838      1.00000
     89      -5.2948      1.00000
     90      -5.2417      1.00000
     91      -5.1458      1.00000
     92      -5.0353      1.00000
     93      -5.0167      1.00000
     94      -4.9323      1.00000
     95      -4.8241      1.00000
     96      -4.7903      1.00000
     97      -4.7008      1.00000
     98      -4.6057      1.00000
     99      -4.5699      1.00000
    100      -4.5240      1.00000
    101      -4.4553      1.00000
    102      -4.4058      1.00000
    103      -4.3484      1.00000
    104      -4.3119      1.00000
    105      -4.1277      1.00000
    106      -4.0097      1.00000
    107      -3.9167      1.00000
    108      -3.8624      1.00000
    109      -3.7746      1.00000
    110      -3.5983      1.00000
    111      -3.4360      1.00000
    112      -3.2980      1.00000
    113      -3.0855      1.00000
    114      -2.9422      1.00000
    115      -2.8498      1.00000
    116      -2.8173      1.00000
    117      -2.7382      1.00000
    118      -2.6929      1.00000
    119      -2.6040      1.00000
    120      -2.5344      1.00000
    121      -2.4294      1.00000
    122      -2.3979      1.00000
    123      -2.3098      1.00000
    124      -2.2805      1.00000
    125      -2.2292      1.00000
    126      -2.1910      1.00000
    127      -2.1650      1.00000
    128      -2.1250      1.00000
    129      -2.0890      1.00000
    130      -2.0360      1.00000
    131      -1.9804      1.00000
    132      -1.8732      1.00000
    133      -1.8577      1.00000
    134      -1.7978      1.00000
    135      -1.7017      1.00000
    136      -1.4623      0.00000
    137      -1.0915      0.00000
    138      -0.9854      0.00000
    139      -0.8433      0.00000
    140      -0.7199      0.00000
    141      -0.3873      0.00000
    142      -0.0775      0.00000
    143       0.0425      0.00000
    144       0.1999      0.00000
    145       1.7283      0.00000
    146       1.7971      0.00000
    147       1.9064      0.00000
    148       1.9518      0.00000
    149       2.0211      0.00000
    150       2.0835      0.00000
    151       2.6656      0.00000
    152       2.8954      0.00000
    153       3.1604      0.00000
    154       3.2470      0.00000
    155       3.3307      0.00000
    156       3.5726      0.00000
    157       3.6086      0.00000
    158       3.7444      0.00000
    159       3.7820      0.00000
    160       3.9398      0.00000
    161       3.9908      0.00000
    162       4.2516      0.00000
    163       4.4582      0.00000
    164       4.5300      0.00000
    165       4.6953      0.00000
    166       4.8220      0.00000
    167       4.9886      0.00000
    168       5.1535      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8611      1.00000
      2     -24.7929      1.00000
      3     -24.4803      1.00000
      4     -24.3881      1.00000
      5     -24.3020      1.00000
      6     -24.2972      1.00000
      7     -22.8924      1.00000
      8     -22.8729      1.00000
      9     -22.8357      1.00000
     10     -22.7550      1.00000
     11     -22.7076      1.00000
     12     -22.5997      1.00000
     13     -22.4704      1.00000
     14     -22.3801      1.00000
     15     -22.0544      1.00000
     16     -21.9488      1.00000
     17     -21.9365      1.00000
     18     -21.9252      1.00000
     19     -18.5064      1.00000
     20     -18.4383      1.00000
     21     -18.3386      1.00000
     22     -16.6456      1.00000
     23     -16.5961      1.00000
     24     -16.4618      1.00000
     25     -15.2065      1.00000
     26     -15.0866      1.00000
     27     -15.0152      1.00000
     28     -14.0652      1.00000
     29     -13.9947      1.00000
     30     -13.8106      1.00000
     31     -12.3066      1.00000
     32     -12.2800      1.00000
     33     -12.1655      1.00000
     34     -11.9473      1.00000
     35     -11.9277      1.00000
     36     -11.5481      1.00000
     37     -11.4068      1.00000
     38     -11.0727      1.00000
     39     -10.9252      1.00000
     40     -10.5813      1.00000
     41     -10.3904      1.00000
     42     -10.3207      1.00000
     43     -10.1967      1.00000
     44     -10.0984      1.00000
     45      -9.9730      1.00000
     46      -9.8578      1.00000
     47      -9.7341      1.00000
     48      -9.6196      1.00000
     49      -9.4994      1.00000
     50      -9.3955      1.00000
     51      -9.2138      1.00000
     52      -9.1641      1.00000
     53      -9.0923      1.00000
     54      -9.0391      1.00000
     55      -8.9483      1.00000
     56      -8.8642      1.00000
     57      -8.8125      1.00000
     58      -8.5753      1.00000
     59      -8.4572      1.00000
     60      -8.2733      1.00000
     61      -8.2104      1.00000
     62      -8.1118      1.00000
     63      -8.0774      1.00000
     64      -7.8482      1.00000
     65      -7.8238      1.00000
     66      -7.6669      1.00000
     67      -7.6531      1.00000
     68      -7.6044      1.00000
     69      -7.5729      1.00000
     70      -7.5249      1.00000
     71      -7.4991      1.00000
     72      -7.4601      1.00000
     73      -7.4085      1.00000
     74      -7.2979      1.00000
     75      -7.1771      1.00000
     76      -6.8244      1.00000
     77      -6.7413      1.00000
     78      -6.6629      1.00000
     79      -6.4249      1.00000
     80      -6.2094      1.00000
     81      -5.9036      1.00000
     82      -5.8110      1.00000
     83      -5.7450      1.00000
     84      -5.6955      1.00000
     85      -5.6147      1.00000
     86      -5.5181      1.00000
     87      -5.4448      1.00000
     88      -5.3571      1.00000
     89      -5.2866      1.00000
     90      -5.2250      1.00000
     91      -5.1589      1.00000
     92      -5.1036      1.00000
     93      -5.0491      1.00000
     94      -4.9662      1.00000
     95      -4.8794      1.00000
     96      -4.8442      1.00000
     97      -4.7522      1.00000
     98      -4.6497      1.00000
     99      -4.5805      1.00000
    100      -4.5264      1.00000
    101      -4.4474      1.00000
    102      -4.4106      1.00000
    103      -4.3660      1.00000
    104      -4.3360      1.00000
    105      -4.0947      1.00000
    106      -3.9527      1.00000
    107      -3.8708      1.00000
    108      -3.7744      1.00000
    109      -3.7409      1.00000
    110      -3.6208      1.00000
    111      -3.4257      1.00000
    112      -3.2656      1.00000
    113      -3.0866      1.00000
    114      -2.9985      1.00000
    115      -2.8252      1.00000
    116      -2.7559      1.00000
    117      -2.7256      1.00000
    118      -2.6353      1.00000
    119      -2.5821      1.00000
    120      -2.5212      1.00000
    121      -2.3784      1.00000
    122      -2.3198      1.00000
    123      -2.2786      1.00000
    124      -2.2533      1.00000
    125      -2.2190      1.00000
    126      -2.1838      1.00000
    127      -2.1707      1.00000
    128      -2.1435      1.00000
    129      -2.0993      1.00000
    130      -2.0707      1.00000
    131      -2.0375      1.00000
    132      -1.9114      1.00000
    133      -1.8844      1.00000
    134      -1.8055      1.00000
    135      -1.7020      1.00000
    136      -1.4520      0.00000
    137      -1.0158      0.00000
    138      -0.9410      0.00000
    139      -0.8512      0.00000
    140      -0.7073      0.00000
    141      -0.3873      0.00000
    142       0.0303      0.00000
    143       0.1195      0.00000
    144       0.2962      0.00000
    145       1.6295      0.00000
    146       1.7234      0.00000
    147       1.8513      0.00000
    148       1.8782      0.00000
    149       1.9195      0.00000
    150       2.0365      0.00000
    151       2.3444      0.00000
    152       2.7361      0.00000
    153       2.8994      0.00000
    154       3.0364      0.00000
    155       3.2175      0.00000
    156       3.4665      0.00000
    157       3.4888      0.00000
    158       3.5772      0.00000
    159       3.6560      0.00000
    160       4.0898      0.00000
    161       4.3140      0.00000
    162       4.3926      0.00000
    163       4.5188      0.00000
    164       4.6027      0.00000
    165       4.6619      0.00000
    166       4.8257      0.00000
    167       5.1462      0.00000
    168       5.2592      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
 -7.674   0.048   0.199  -0.057   0.004  -8.057   0.046   0.190
  0.048  -7.669  -0.025  -0.191   0.125   0.046  -8.052  -0.024
  0.199  -0.025  -8.037   0.097   0.286   0.190  -0.024  -8.403
 -0.057  -0.191   0.097  -8.494   0.207  -0.054  -0.181   0.093
  0.004   0.125   0.286   0.207  -7.715   0.004   0.120   0.274
 -8.057   0.046   0.190  -0.054   0.004  -8.380   0.043   0.182
  0.046  -8.052  -0.024  -0.181   0.120   0.043  -8.375  -0.023
  0.190  -0.024  -8.403   0.093   0.274   0.182  -0.023  -8.712
 -0.054  -0.181   0.093  -8.839   0.198  -0.051  -0.173   0.089
  0.004   0.120   0.274   0.198  -8.096   0.004   0.115   0.262
  0.049   0.022   0.050  -0.044   0.088   0.048   0.021   0.048
  0.085   0.038   0.087  -0.077   0.153   0.083   0.036   0.084
 -0.003  -0.008  -0.003   0.001  -0.005  -0.003  -0.007  -0.002
  0.001   0.005  -0.009  -0.004  -0.000   0.001   0.004  -0.009
  0.004   0.001   0.001  -0.008  -0.004   0.004   0.001   0.001
 -0.003  -0.008  -0.003   0.001  -0.006  -0.003  -0.007  -0.003
  0.001   0.006  -0.010  -0.005  -0.000   0.001   0.005  -0.009
  0.005   0.001   0.001  -0.008  -0.004   0.005   0.001   0.002
 pseudopotential strength for first ion, spin component:           2
 -7.717  -0.007   0.171  -0.166  -0.017  -8.098  -0.006   0.163
 -0.007  -7.767  -0.089  -0.294   0.058  -0.006  -8.145  -0.085
  0.171  -0.089  -8.072  -0.068   0.289   0.163  -0.085  -8.437
 -0.166  -0.294  -0.068  -8.455  -0.074  -0.159  -0.280  -0.065
 -0.017   0.058   0.289  -0.074  -7.674  -0.016   0.055   0.276
 -8.098  -0.006   0.163  -0.159  -0.016  -8.420  -0.006   0.156
 -0.006  -8.145  -0.085  -0.280   0.055  -0.006  -8.465  -0.081
  0.163  -0.085  -8.437  -0.065   0.276   0.156  -0.081  -8.744
 -0.159  -0.280  -0.065  -8.802  -0.071  -0.152  -0.267  -0.063
 -0.016   0.055   0.276  -0.071  -8.057  -0.015   0.053   0.264
  0.059   0.033   0.055   0.018   0.078   0.057   0.032   0.053
  0.102   0.058   0.095   0.032   0.135   0.100   0.056   0.092
 -0.003  -0.008  -0.004   0.002  -0.007  -0.003  -0.007  -0.004
  0.002   0.007  -0.008  -0.003   0.000   0.002   0.006  -0.008
  0.006   0.002   0.001  -0.007  -0.002   0.006   0.002   0.001
 -0.003  -0.008  -0.005   0.002  -0.009  -0.003  -0.007  -0.005
  0.002   0.008  -0.009  -0.002   0.000   0.002   0.008  -0.008
  0.008   0.002   0.001  -0.008  -0.001   0.007   0.002   0.001
 total augmentation occupancy for first ion, spin component:           1
  4.363  -0.212  -0.231  -0.423   0.413  -2.098   0.084   0.087   0.189  -0.486  -1.094   0.190  -0.008   0.184  -0.013  -0.004
 -0.212   4.462   0.052   0.095   0.086   0.086  -2.208  -0.094  -0.862  -0.046  -0.217  -0.001   0.014  -0.055   0.194  -0.019
 -0.231   0.052   5.156  -0.304  -0.178   0.094  -0.099  -2.680   0.258  -0.017  -1.056   0.134  -0.081  -0.055  -0.185   0.017
 -0.423   0.095  -0.304   4.564  -0.367   0.191  -0.858   0.261  -4.783   0.749   0.699  -0.133   0.100  -0.187  -0.375  -0.018
  0.413   0.086  -0.178  -0.367   5.016  -0.490  -0.046  -0.009   0.745  -2.740  -1.839   0.319  -0.112  -0.275   0.057   0.014
 -2.098   0.086   0.094   0.191  -0.490   1.763  -0.012   0.022  -0.059   0.531   1.018  -0.227   0.002  -0.154   0.021   0.001
  0.084  -2.208  -0.099  -0.858  -0.046  -0.012   1.858   0.107   1.338   0.012   0.187  -0.011  -0.018   0.067  -0.159   0.015
  0.087  -0.094  -2.680   0.261  -0.009   0.022   0.107   2.172  -0.237   0.151   0.996  -0.175   0.071   0.067   0.172  -0.016
  0.189  -0.862   0.258  -4.783   0.745  -0.059   1.338  -0.237   6.026  -1.006  -0.758   0.168  -0.112   0.205   0.417   0.024
 -0.486  -0.046  -0.017   0.749  -2.740   0.531   0.012   0.151  -1.006   2.389   1.741  -0.375   0.095   0.265  -0.054  -0.015
 -1.094  -0.217  -1.056   0.699  -1.839   1.018   0.187   0.996  -0.758   1.741   2.393  -0.513   0.009   0.132   0.025   0.000
  0.190  -0.001   0.134  -0.133   0.319  -0.227  -0.011  -0.175   0.168  -0.375  -0.513   0.136   0.000  -0.029  -0.003   0.000
 -0.008   0.014  -0.081   0.100  -0.112   0.002  -0.018   0.071  -0.112   0.095   0.009   0.000   0.126   0.021   0.102  -0.022
  0.184  -0.055  -0.055  -0.187  -0.275  -0.154   0.067   0.067   0.205   0.265   0.132  -0.029   0.021   0.462  -0.081  -0.002
 -0.013   0.194  -0.185  -0.375   0.057   0.021  -0.159   0.172   0.417  -0.054   0.025  -0.003   0.102  -0.081   0.459  -0.021
 -0.004  -0.019   0.017  -0.018   0.014   0.001   0.015  -0.016   0.024  -0.015   0.000   0.000  -0.022  -0.002  -0.021   0.004
 -0.020   0.017  -0.009   0.031   0.054   0.025  -0.019   0.001  -0.040  -0.060  -0.028   0.008  -0.002  -0.086   0.016   0.000
  0.002  -0.021   0.034   0.074  -0.018  -0.005   0.026  -0.036  -0.091   0.016  -0.004   0.001  -0.021   0.016  -0.088   0.005
 total augmentation occupancy for first ion, spin component:           2
 -0.092  -0.219  -0.084  -0.351  -0.068   0.040   0.128   0.031   0.253   0.001   0.029  -0.002  -0.000   0.006   0.007  -0.000
 -0.219  -0.341  -0.229  -0.370  -0.221   0.097   0.182   0.086   0.277   0.037   0.079   0.003   0.009   0.010   0.006  -0.000
 -0.084  -0.229  -0.095  -0.613   0.009   0.051   0.149   0.051   0.438  -0.026   0.008  -0.003  -0.004   0.004   0.011   0.000
 -0.351  -0.370  -0.613   0.239  -1.040   0.083   0.098   0.195  -0.144   0.335   0.281   0.008   0.020   0.010  -0.012  -0.000
 -0.068  -0.221   0.009  -1.040   0.194   0.067   0.179   0.017   0.735  -0.099  -0.049  -0.005  -0.015   0.010   0.016   0.000
  0.040   0.097   0.051   0.083   0.067  -0.009  -0.042  -0.017  -0.057  -0.014  -0.023  -0.000  -0.001  -0.002  -0.002   0.000
  0.128   0.182   0.149   0.098   0.179  -0.042  -0.082  -0.050  -0.077  -0.042  -0.059  -0.004  -0.007  -0.005  -0.001   0.000
  0.031   0.086   0.051   0.195   0.017  -0.017  -0.050  -0.024  -0.132   0.002  -0.009   0.001   0.001  -0.000  -0.003  -0.000
  0.253   0.277   0.438  -0.144   0.735  -0.057  -0.077  -0.132   0.083  -0.221  -0.197  -0.011  -0.015  -0.007   0.008   0.000
  0.001   0.037  -0.026   0.335  -0.099  -0.014  -0.042   0.002  -0.221   0.041   0.028   0.003   0.007  -0.002  -0.004  -0.000
  0.029   0.079   0.008   0.281  -0.049  -0.023  -0.059  -0.009  -0.197   0.028   0.013   0.000   0.003  -0.002  -0.004  -0.000
 -0.002   0.003  -0.003   0.008  -0.005  -0.000  -0.004   0.001  -0.011   0.003   0.000   0.000   0.000  -0.000  -0.001   0.000
 -0.000   0.009  -0.004   0.020  -0.015  -0.001  -0.007   0.001  -0.015   0.007   0.003   0.000   0.000   0.001  -0.000  -0.000
  0.006   0.010   0.004   0.010   0.010  -0.002  -0.005  -0.000  -0.007  -0.002  -0.002  -0.000   0.001  -0.001   0.003  -0.000
  0.007   0.006   0.011  -0.012   0.016  -0.002  -0.001  -0.003   0.008  -0.004  -0.004  -0.001  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.001   0.000   0.001  -0.000   0.001  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.001   0.000
  0.000   0.001   0.000   0.001   0.002   0.000  -0.000  -0.000  -0.001  -0.001  -0.001   0.000  -0.000  -0.001   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.390   0.469   8.354   9.213
  2        0.378   0.436   8.337   9.151
  3        0.374   0.431   8.335   9.140
  4        0.320   0.384   8.216   8.919
  5        0.322   0.386   8.207   8.915
  6        0.387   0.466   8.351   9.204
  7        0.638   0.049   0.000   0.687
  8        0.638   0.048   0.000   0.687
  9        0.639   0.049   0.000   0.688
 10        0.639   0.049   0.000   0.688
 11        0.639   0.048   0.000   0.688
 12        0.639   0.048   0.000   0.688
 13        0.861   1.780   0.000   2.641
 14        0.865   1.788   0.000   2.653
 15        0.862   1.788   0.000   2.650
 16        0.863   1.773   0.000   2.636
 17        0.861   1.770   0.000   2.631
 18        0.865   1.792   0.000   2.657
 19        0.854   1.726   0.000   2.579
 20        0.854   1.725   0.000   2.579
 21        0.854   1.723   0.000   2.577
 22        0.854   1.726   0.000   2.579
 23        0.854   1.726   0.000   2.579
 24        0.853   1.723   0.000   2.577
 25        0.873   1.775   0.000   2.647
 26        0.875   1.782   0.000   2.657
 27        0.875   1.778   0.000   2.654
 28        0.874   1.779   0.000   2.653
 29        0.876   1.782   0.000   2.658
 30        0.872   1.773   0.000   2.645
 31        0.863   1.713   0.000   2.576
 32        0.861   1.701   0.000   2.561
 33        0.862   1.703   0.000   2.565
 34        0.862   1.701   0.000   2.563
 35        0.861   1.698   0.000   2.559
 36        0.863   1.713   0.000   2.576
 37        1.573   3.570   0.000   5.143
 38        1.566   3.564   0.000   5.129
 39        1.566   3.566   0.000   5.132
 40        1.571   3.570   0.000   5.141
 41        1.570   3.569   0.000   5.139
 42        1.573   3.570   0.000   5.143
 43        1.571   3.562   0.000   5.133
 44        1.573   3.561   0.000   5.134
 45        1.573   3.562   0.000   5.135
 46        1.574   3.546   0.000   5.120
 47        1.574   3.545   0.000   5.119
 48        1.571   3.564   0.000   5.134
 49        1.559   3.513   0.000   5.072
 50        1.558   3.510   0.000   5.068
 51        1.557   3.509   0.000   5.067
 52        1.557   3.524   0.000   5.081
 53        1.558   3.521   0.000   5.079
 54        1.559   3.512   0.000   5.071
------------------------------------------------
tot       54.924 108.640  49.800 213.364
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.000  -0.025  -0.021
  2       -0.004  -0.001  -0.012  -0.017
  3        0.005   0.001   0.033   0.039
  4        0.016   0.007   1.450   1.473
  5       -0.015  -0.008  -1.471  -1.494
  6        0.006   0.001   0.024   0.031
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000  -0.000   0.000   0.000
 12       -0.000   0.000   0.000  -0.000
 13        0.001   0.004   0.000   0.005
 14       -0.001  -0.008   0.000  -0.009
 15       -0.001  -0.007   0.000  -0.008
 16        0.000   0.006   0.000   0.006
 17       -0.001  -0.009   0.000  -0.009
 18        0.001   0.010   0.000   0.011
 19        0.000   0.002   0.000   0.002
 20       -0.000  -0.007   0.000  -0.007
 21        0.000   0.007   0.000   0.007
 22       -0.001  -0.005   0.000  -0.006
 23        0.001   0.011   0.000   0.012
 24       -0.001  -0.008   0.000  -0.009
 25       -0.001  -0.010   0.000  -0.011
 26        0.000   0.000   0.000   0.001
 27        0.001   0.009   0.000   0.010
 28       -0.000  -0.005   0.000  -0.005
 29       -0.002  -0.011   0.000  -0.012
 30        0.001   0.010   0.000   0.011
 31        0.001   0.004   0.000   0.004
 32       -0.001  -0.001   0.000  -0.002
 33        0.000  -0.001   0.000  -0.001
 34        0.000   0.002   0.000   0.003
 35       -0.000  -0.001   0.000  -0.002
 36       -0.000  -0.003   0.000  -0.004
 37       -0.000   0.009   0.000   0.009
 38        0.005   0.040   0.000   0.045
 39       -0.005  -0.044   0.000  -0.048
 40        0.004   0.040   0.000   0.043
 41       -0.003  -0.042   0.000  -0.046
 42        0.001   0.009   0.000   0.010
 43       -0.002  -0.052   0.000  -0.054
 44       -0.000   0.013   0.000   0.013
 45       -0.000   0.005   0.000   0.004
 46        0.001  -0.006   0.000  -0.005
 47       -0.001   0.006   0.000   0.005
 48        0.002   0.057   0.000   0.059
 49       -0.005  -0.056   0.000  -0.061
 50        0.000  -0.003   0.000  -0.003
 51       -0.000  -0.009   0.000  -0.009
 52        0.006   0.067   0.000   0.073
 53       -0.006  -0.075   0.000  -0.081
 54        0.005   0.032   0.000   0.037
------------------------------------------------
tot        0.014  -0.021  -0.002  -0.009
 
    FORLOC:  cpu time    0.0163: real time    0.0163
    FORNL :  cpu time    4.1667: real time    4.1726
    STRESS:  cpu time    4.3293: real time    4.3377
    FORCOR:  cpu time    0.1780: real time    0.1795
    OFIELD:  cpu time    0.0012: real time    0.0034

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

         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)   -4.64244

 E6    (eV) :    -3.1415
 E8    (eV) :    -1.5010
 % E8        : 32.33
    FORVDW:  cpu time    0.2990: real time    0.7987

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   269.65381   269.65381   269.65381
  Ewald   23828.73309 -4832.51272 -3669.29329    70.18094   465.27483 -4157.42709
  Hartree 27622.92489  1679.25906  2584.23198    28.61316   395.28295 -3786.15936
  E(xc)   -1242.92369 -1250.15745 -1248.97949     0.20790     0.27560    -0.89338
  Local  -55368.10181  -892.13837 -2920.23274   -87.00441  -851.53720  7930.30044
  n-local  -595.48470  -588.38939  -589.80224     0.96217    -0.76124     0.97960
  augment  1158.12457  1191.82720  1177.61956    -6.72753    -2.61085     4.09693
  Kinetic  4326.01162  4421.57347  4395.49964    -6.51966    -5.88343     9.01920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         1.26480     1.04688     1.54221     0.31612    -0.05483     0.06043
  -------------------------------------------------------------------------------------
  Total       0.20259     0.16249     0.23944     0.02869    -0.01417    -0.02323
  in kB       0.26347     0.21132     0.31140     0.03732    -0.01843    -0.03021
  external pressure =        0.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1231.94
      direct lattice vectors                 reciprocal lattice vectors
     6.347130278 -0.020977940 -0.934576392     0.157486437  0.039074667 -0.001319069
    -3.269634708 12.941817855 -6.994252134     0.000232205  0.077242813 -0.000156816
     0.117971537  0.030047101 14.974956305     0.009937071  0.038515903  0.066622593

  length of vectors
     6.415600975 15.069861427 14.975451127     0.162266902  0.077243321  0.077593750


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.373E+02 -.559E+03 0.142E+03   -.364E+02 0.559E+03 -.141E+03   -.991E+00 -.507E+00 -.132E+01
   -.272E+02 0.568E+03 -.148E+03   0.257E+02 -.568E+03 0.149E+03   0.154E+01 0.616E+00 -.548E+00
   0.600E+02 0.409E+03 0.403E+03   -.584E+02 -.409E+03 -.403E+03   -.157E+01 0.694E+00 0.604E+00
   -.911E+02 -.400E+03 -.407E+03   0.896E+02 0.398E+03 0.406E+03   0.148E+01 0.193E+01 0.442E+00
   -.453E+02 0.166E+03 -.555E+03   0.463E+02 -.167E+03 0.553E+03   -.103E+01 0.576E+00 0.238E+01
   0.642E+02 -.160E+03 0.545E+03   -.648E+02 0.161E+03 -.545E+03   0.681E+00 -.161E+01 -.528E+00
   -.438E+02 -.508E+02 0.377E+02   0.492E+02 0.521E+02 -.401E+02   -.533E+01 -.132E+01 0.235E+01
   0.451E+02 0.576E+02 -.375E+02   -.504E+02 -.590E+02 0.399E+02   0.532E+01 0.134E+01 -.233E+01
   0.446E+02 -.470E+02 -.306E+02   -.501E+02 0.489E+02 0.317E+02   0.557E+01 -.184E+01 -.112E+01
   -.444E+02 0.489E+02 0.371E+02   0.499E+02 -.508E+02 -.382E+02   -.556E+01 0.182E+01 0.113E+01
   -.575E+02 0.129E+01 -.530E+02   0.633E+02 -.643E+00 0.541E+02   -.583E+01 -.645E+00 -.103E+01
   0.569E+02 -.237E+01 0.518E+02   -.627E+02 0.171E+01 -.529E+02   0.584E+01 0.655E+00 0.102E+01
   -.126E+02 0.482E+02 0.106E+03   0.116E+02 -.484E+02 -.107E+03   0.955E+00 0.181E+00 0.858E+00
   0.438E+01 -.128E+02 -.109E+03   -.371E+01 0.124E+02 0.110E+03   -.667E+00 0.349E+00 -.611E+00
   0.396E+02 -.654E+02 0.933E+02   -.389E+02 0.662E+02 -.942E+02   -.716E+00 -.777E+00 0.884E+00
   -.296E+02 0.755E+02 -.603E+02   0.289E+02 -.762E+02 0.603E+02   0.685E+00 0.659E+00 -.345E-01
   0.271E+02 0.976E+02 0.229E+02   -.266E+02 -.980E+02 -.236E+02   -.554E+00 0.361E+00 0.702E+00
   -.258E+02 -.110E+03 -.317E+02   0.253E+02 0.110E+03 0.325E+02   0.459E+00 -.539E+00 -.791E+00
   -.117E+02 -.141E+03 -.107E+03   0.106E+02 0.143E+03 0.112E+03   0.108E+01 -.167E+01 -.499E+01
   0.532E+00 0.165E+03 0.107E+03   0.568E+00 -.167E+03 -.112E+03   -.109E+01 0.185E+01 0.499E+01
   0.399E+02 -.189E+02 0.188E+03   -.423E+02 0.220E+02 -.192E+03   0.244E+01 -.313E+01 0.375E+01
   -.371E+02 0.293E+02 -.161E+03   0.395E+02 -.323E+02 0.165E+03   -.236E+01 0.300E+01 -.344E+01
   0.696E+01 0.165E+03 -.738E+02   -.892E+01 -.169E+03 0.733E+02   0.197E+01 0.492E+01 0.561E+00
   0.597E+01 -.175E+03 0.729E+02   -.399E+01 0.180E+03 -.722E+02   -.198E+01 -.510E+01 -.643E+00
   -.798E+02 -.101E+03 0.599E+02   0.819E+02 0.102E+03 -.613E+02   -.208E+01 -.828E+00 0.142E+01
   0.775E+02 0.135E+03 -.605E+02   -.795E+02 -.136E+03 0.619E+02   0.200E+01 0.952E+00 -.136E+01
   0.780E+02 -.802E+02 -.626E+02   -.801E+02 0.815E+02 0.628E+02   0.214E+01 -.133E+01 -.158E+00
   -.728E+02 0.907E+02 0.926E+02   0.749E+02 -.920E+02 -.933E+02   -.210E+01 0.125E+01 0.651E+00
   -.102E+03 0.152E+02 -.112E+03   0.104E+03 -.146E+02 0.113E+03   -.224E+01 -.630E+00 -.942E+00
   0.102E+03 -.215E+02 0.105E+03   -.105E+03 0.212E+02 -.106E+03   0.235E+01 0.283E+00 0.103E+01
   -.701E+02 -.832E+02 -.200E+03   0.748E+02 0.845E+02 0.203E+03   -.464E+01 -.135E+01 -.351E+01
   0.723E+02 0.101E+03 0.194E+03   -.770E+02 -.104E+03 -.198E+03   0.471E+01 0.234E+01 0.353E+01
   -.139E+02 -.125E+03 0.197E+03   0.173E+02 0.128E+03 -.201E+03   -.343E+01 -.233E+01 0.488E+01
   0.210E+02 0.125E+03 -.185E+03   -.246E+02 -.127E+03 0.188E+03   0.364E+01 0.217E+01 -.362E+01
   -.440E+02 0.221E+03 0.218E+02   0.481E+02 -.225E+03 -.229E+02   -.408E+01 0.378E+01 0.109E+01
   0.342E+02 -.229E+03 -.331E+02   -.382E+02 0.233E+03 0.345E+02   0.395E+01 -.433E+01 -.144E+01
   0.962E+02 -.326E+03 -.362E+02   -.111E+03 0.328E+03 -.123E+01   0.146E+02 -.219E+01 0.374E+02
   -.674E+02 0.253E+03 0.603E+02   0.740E+02 -.253E+03 -.254E+02   -.673E+01 -.922E+00 -.346E+02
   0.108E+03 0.769E+02 0.227E+03   -.106E+03 -.107E+03 -.208E+03   -.199E+01 0.296E+02 -.186E+02
   -.132E+03 -.186E+03 -.296E+03   0.136E+03 0.224E+03 0.279E+03   -.392E+01 -.379E+02 0.168E+02
   0.413E+02 0.186E+03 -.334E+03   -.442E+02 -.153E+03 0.360E+03   0.292E+01 -.321E+02 -.260E+02
   -.626E+02 -.190E+03 0.288E+03   0.683E+02 0.157E+03 -.311E+03   -.577E+01 0.327E+02 0.228E+02
   -.154E+01 0.105E+03 -.485E+03   -.270E+02 -.119E+03 0.514E+03   0.284E+02 0.142E+02 -.294E+02
   0.237E+02 -.544E+02 0.481E+03   0.440E+01 0.644E+02 -.513E+03   -.280E+02 -.994E+01 0.323E+02
   0.721E+02 -.450E+03 0.191E+03   -.105E+03 0.480E+03 -.191E+03   0.324E+02 -.297E+02 0.574E+00
   -.556E+02 0.485E+03 -.141E+03   0.838E+02 -.517E+03 0.138E+03   -.281E+02 0.323E+02 0.310E+01
   0.871E+02 0.366E+03 0.332E+03   -.120E+03 -.382E+03 -.355E+03   0.323E+02 0.163E+02 0.231E+02
   -.114E+03 -.371E+03 -.316E+03   0.149E+03 0.385E+03 0.337E+03   -.353E+02 -.142E+02 -.205E+02
   -.125E+03 -.395E+03 -.753E+02   0.145E+03 0.397E+03 0.459E+02   -.203E+02 -.210E+01 0.293E+02
   0.116E+03 0.394E+03 0.674E+02   -.136E+03 -.395E+03 -.380E+02   0.192E+02 0.157E+01 -.292E+02
   -.461E+02 0.113E+03 0.391E+03   0.708E+02 -.136E+03 -.382E+03   -.246E+02 0.233E+02 -.819E+01
   0.169E+02 -.123E+03 -.387E+03   -.370E+02 0.150E+03 0.378E+03   0.199E+02 -.274E+02 0.953E+01
   -.118E+03 0.277E+03 -.300E+03   0.139E+03 -.253E+03 0.315E+03   -.210E+02 -.238E+02 -.151E+02
   0.151E+03 -.291E+03 0.276E+03   -.177E+03 0.269E+03 -.287E+03   0.260E+02 0.214E+02 0.109E+02
 -----------------------------------------------------------------------------------------------
   -.681E+00 0.706E+01 -.797E+01   -.171E-12 -.341E-12 -.284E-12   0.681E+00 -.706E+01 0.798E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.10350      5.58732     -0.91842        -0.002423      0.002540      0.000199
     -0.96436      7.43665      8.06048         0.006412      0.000484      0.002378
      1.99222      3.35339     -1.07924        -0.003878     -0.002877      0.013182
      1.21793      9.46694      8.03601         0.007903      0.004972     -0.004965
      0.12556      4.11830      1.11545        -0.000306      0.000928      0.003004
      3.08479      8.95300      5.74142        -0.003685      0.001693     -0.009191
      0.63219      7.07925      3.03923        -0.006202      0.008101     -0.014942
      2.58020      5.93754      4.07329         0.004098     -0.002672      0.015373
     -0.78351      7.12519     -3.46685         0.003964      0.012201     -0.004543
      3.94728      5.65745     10.57939        -0.001485     -0.012151      0.004393
      2.42387      0.24826      0.37446         0.005531      0.005821      0.015740
      0.78462     12.65731      6.53433        -0.004708     -0.007461     -0.014237
     -0.57745      7.14368      4.81410         0.003614      0.014676     -0.011644
      3.78674      5.89020      2.30238        -0.003457      0.000772      0.021756
      0.83890      5.89178     -2.79307         0.001654      0.005049     -0.000597
      2.33326      6.90664      9.91599        -0.000578      0.001235     -0.003497
      5.48867      1.07549     -0.93010        -0.003721      0.006535     -0.004328
     -2.28319     11.83872      7.84684         0.006738     -0.019342      0.001135
     -1.30358      6.23323      2.65018        -0.000774      0.003111      0.006418
      4.49547      6.82758      4.44690        -0.002496      0.004854     -0.001939
      2.17153      5.46318     -3.05032        -0.005937     -0.014283      0.009713
      0.99325      7.33169     10.16864         0.013310     -0.005815     -0.001132
      0.54352      1.26588      0.23401        -0.007939     -0.013897      0.002084
      2.67754     11.64483      6.64080        -0.004973      0.021904      0.000183
     -0.33795      6.84062      3.46701         0.005929      0.004153      0.011456
      3.55107      6.17749      3.64700        -0.000746     -0.002706     -0.004811
      0.23168      6.79516     -3.66990        -0.014959      0.009279      0.013946
      2.93090      5.98606     10.78023         0.011164      0.003083     -0.021478
      1.35956      0.12923      0.18916        -0.000669      0.008511      0.008510
      1.84892     12.77913      6.71803         0.003002     -0.013580     -0.009335
      2.66658      5.35828      1.51191         0.005952     -0.000432      0.001411
      0.51791      7.76799      5.58028         0.003560      0.005584     -0.016365
      0.04733      5.44067     -1.63698        -0.003589     -0.005390      0.009837
      3.17475      7.46559      8.82537         0.011467     -0.018044      0.007142
      4.50152      2.17495     -0.75188        -0.001733     -0.008435     -0.002291
     -1.31015     10.74707      7.69714        -0.013326      0.011126     -0.003907
      2.67614      5.45688      0.22973        -0.008511     -0.001403      0.003773
      0.46001      7.85695      6.87587         0.007559     -0.011517     -0.004209
      0.40827      4.39729     -0.95187        -0.015767     -0.000073      0.005405
      2.94409      8.62171      8.33383         0.007509      0.022404     -0.014752
      4.76397      3.19240     -0.02175        -0.005642     -0.001151      0.014391
     -1.60892      9.70462      7.00597         0.005438     -0.003389     -0.012194
      1.64520      4.87021      2.09699         0.000962     -0.009242      0.014298
      1.54745      8.17969      4.95861        -0.008886      0.000332     -0.009449
     -1.02142      6.06350     -1.34737        -0.003089      0.005201     -0.001958
      4.19022      6.77454      8.45337        -0.002989     -0.010760      0.002466
      3.34680      2.03598     -1.29440        -0.001221     -0.007889     -0.002184
     -0.13903     10.86369      8.18502         0.017793      0.006640      0.005900
     -0.96407      5.95339      1.37208        -0.010755     -0.002732     -0.003511
      4.09713      7.18486      5.69407         0.005343     -0.001840      0.001945
      2.88646      4.63927     -2.24357        -0.001770      0.005382     -0.003667
      0.30410      8.18052      9.38233         0.003217      0.003228     -0.011209
      1.14934      2.44863      0.45991        -0.002441      0.001103      0.008747
      2.10068     10.45409      6.36337         0.006532     -0.003819     -0.012450
 -----------------------------------------------------------------------------------
    total drift:                                0.000320     -0.000430      0.000628


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -394.22326196 eV

  energy  without entropy=     -394.22326196  energy(sigma->0) =     -394.22326196
 


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


    POTLOK:  cpu time    0.2073: real time    0.2080


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


 stress matrix after NEB project (eV)
      0.20259      0.02869     -0.02323
      0.02869      0.16249     -0.01417
     -0.02323     -0.01417      0.23944
  FORCES: max atom, RMS     0.027856    0.014571
  FORCE total and by dimension    0.107071    0.022404
  Stress total and by dimension    0.357633    0.239437
 writing wavefunctions
     LOOP+:  cpu time   42.4755: real time   43.3597
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.390   0.469   8.354   9.213
  2        0.378   0.436   8.337   9.151
  3        0.374   0.431   8.335   9.140
  4        0.320   0.384   8.216   8.919
  5        0.322   0.386   8.207   8.915
  6        0.387   0.466   8.351   9.204
  7        0.638   0.049   0.000   0.687
  8        0.638   0.048   0.000   0.687
  9        0.639   0.049   0.000   0.688
 10        0.639   0.049   0.000   0.688
 11        0.639   0.048   0.000   0.688
 12        0.639   0.048   0.000   0.688
 13        0.861   1.780   0.000   2.641
 14        0.865   1.788   0.000   2.653
 15        0.862   1.788   0.000   2.650
 16        0.863   1.773   0.000   2.636
 17        0.861   1.770   0.000   2.631
 18        0.865   1.792   0.000   2.657
 19        0.854   1.726   0.000   2.579
 20        0.854   1.725   0.000   2.579
 21        0.854   1.723   0.000   2.577
 22        0.854   1.726   0.000   2.579
 23        0.854   1.726   0.000   2.579
 24        0.853   1.723   0.000   2.577
 25        0.873   1.775   0.000   2.647
 26        0.875   1.782   0.000   2.657
 27        0.875   1.778   0.000   2.654
 28        0.874   1.779   0.000   2.653
 29        0.876   1.782   0.000   2.658
 30        0.872   1.773   0.000   2.645
 31        0.863   1.713   0.000   2.576
 32        0.861   1.701   0.000   2.561
 33        0.862   1.703   0.000   2.565
 34        0.862   1.701   0.000   2.563
 35        0.861   1.698   0.000   2.559
 36        0.863   1.713   0.000   2.576
 37        1.573   3.570   0.000   5.143
 38        1.566   3.564   0.000   5.129
 39        1.566   3.566   0.000   5.132
 40        1.571   3.570   0.000   5.141
 41        1.570   3.569   0.000   5.139
 42        1.573   3.570   0.000   5.143
 43        1.571   3.562   0.000   5.133
 44        1.573   3.561   0.000   5.134
 45        1.573   3.562   0.000   5.135
 46        1.574   3.546   0.000   5.120
 47        1.574   3.545   0.000   5.119
 48        1.571   3.564   0.000   5.134
 49        1.559   3.513   0.000   5.072
 50        1.558   3.510   0.000   5.068
 51        1.557   3.509   0.000   5.067
 52        1.557   3.524   0.000   5.081
 53        1.558   3.521   0.000   5.079
 54        1.559   3.512   0.000   5.071
------------------------------------------------
tot       54.924 108.640  49.800 213.364
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.005   0.000  -0.025  -0.021
  2       -0.004  -0.001  -0.012  -0.017
  3        0.005   0.001   0.033   0.039
  4        0.016   0.007   1.450   1.473
  5       -0.015  -0.008  -1.471  -1.494
  6        0.006   0.001   0.024   0.031
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9       -0.000   0.000   0.000  -0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000  -0.000   0.000   0.000
 12       -0.000   0.000   0.000  -0.000
 13        0.001   0.004   0.000   0.005
 14       -0.001  -0.008   0.000  -0.009
 15       -0.001  -0.007   0.000  -0.008
 16        0.000   0.006   0.000   0.006
 17       -0.001  -0.009   0.000  -0.009
 18        0.001   0.010   0.000   0.011
 19        0.000   0.002   0.000   0.002
 20       -0.000  -0.007   0.000  -0.007
 21        0.000   0.007   0.000   0.007
 22       -0.001  -0.005   0.000  -0.006
 23        0.001   0.011   0.000   0.012
 24       -0.001  -0.008   0.000  -0.009
 25       -0.001  -0.010   0.000  -0.011
 26        0.000   0.000   0.000   0.001
 27        0.001   0.009   0.000   0.010
 28       -0.000  -0.005   0.000  -0.005
 29       -0.002  -0.011   0.000  -0.012
 30        0.001   0.010   0.000   0.011
 31        0.001   0.004   0.000   0.004
 32       -0.001  -0.001   0.000  -0.002
 33        0.000  -0.001   0.000  -0.001
 34        0.000   0.002   0.000   0.003
 35       -0.000  -0.001   0.000  -0.002
 36       -0.000  -0.003   0.000  -0.004
 37       -0.000   0.009   0.000   0.009
 38        0.005   0.040   0.000   0.045
 39       -0.005  -0.044   0.000  -0.048
 40        0.004   0.040   0.000   0.043
 41       -0.003  -0.042   0.000  -0.046
 42        0.001   0.009   0.000   0.010
 43       -0.002  -0.052   0.000  -0.054
 44       -0.000   0.013   0.000   0.013
 45       -0.000   0.005   0.000   0.004
 46        0.001  -0.006   0.000  -0.005
 47       -0.001   0.006   0.000   0.005
 48        0.002   0.057   0.000   0.059
 49       -0.005  -0.056   0.000  -0.061
 50        0.000  -0.003   0.000  -0.003
 51       -0.000  -0.009   0.000  -0.009
 52        0.006   0.067   0.000   0.073
 53       -0.006  -0.075   0.000  -0.081
 54        0.005   0.032   0.000   0.037
------------------------------------------------
tot        0.014  -0.021  -0.002  -0.009
 

 total amount of memory used by VASP on root node   113530. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      13034. kBytes
   fftplans  :       4514. kBytes
   grid      :      13733. kBytes
   one-center:        124. kBytes
   wavefun   :      52125. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       80.797
                            User time (sec):       79.227
                          System time (sec):        1.570
                         Elapsed time (sec):       84.069
  
                   Maximum memory used (kb):      237492.
                   Average memory used (kb):           0.
  
                          Minor page faults:        69259
                          Major page faults:            5
                 Voluntary context switches:        36093
