 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.03  00:07:26
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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  0.898  0.494  0.231-  55 1.67  45 1.96  37 1.97  49 1.97
   2  0.140  0.576  0.817-  38 1.86  46 1.89  50 1.97  52 2.02  42 2.46   4 3.02   6 3.06
   3  0.437  0.258  0.068-  51 1.84  39 1.88  47 1.92  53 1.97   5 3.01
   4  0.565  0.738  0.930-  40 1.87  48 1.91  52 1.95  54 2.02  38 2.46   2 3.02   6 3.05
   5  0.180  0.318  0.232-  41 1.95  43 1.97  49 2.05  53 2.06  39 2.12   3 3.01
   6  0.826  0.688  0.765-  42 1.86  44 1.89  54 1.95  50 2.02  40 2.50   4 3.05   2 3.06
   7  0.376  0.539  0.482-  25 1.09
   8  0.633  0.460  0.527-  26 1.09
   9  0.176  0.563  0.047-  27 1.09
  10  0.807  0.423  0.943-  28 1.09
  11  0.394  0.023  0.060-  29 1.09
  12  0.610  0.975  0.934-  30 1.09
  13  0.184  0.548  0.592-  25 1.39  20 1.43  32 1.47
  14  0.825  0.452  0.418-  26 1.39  19 1.43  31 1.49
  15  0.355  0.452  0.040-  27 1.40  21 1.43  33 1.47
  16  0.624  0.532  0.947-  28 1.39  22 1.43  34 1.48
  17  0.909  0.086  0.033-  30 1.40  23 1.43  35 1.50
  18  0.095  0.912  0.961-  29 1.39  24 1.42  36 1.48
  19  0.040  0.474  0.405-  49 1.34  25 1.40  14 1.43
  20  0.970  0.527  0.605-  50 1.36  26 1.41  13 1.43
  21  0.531  0.407  0.007-  51 1.32  28 1.42  15 1.43
  22  0.437  0.571  0.973-  52 1.36  27 1.40  16 1.43
  23  0.136  0.099  0.068-  53 1.35  29 1.40  17 1.43
  24  0.869  0.898  0.926-  54 1.36  30 1.41  18 1.42
  25  0.214  0.522  0.493-   7 1.09  13 1.39  19 1.40
  26  0.796  0.477  0.517-   8 1.09  14 1.39  20 1.41
  27  0.312  0.531  0.023-   9 1.09  15 1.40  22 1.40
  28  0.665  0.452  0.963-  10 1.09  16 1.39  21 1.42
  29  0.221  0.011  0.032-  11 1.09  18 1.39  23 1.40
  30  0.783  0.986  0.962-  12 1.09  17 1.40  24 1.41
  31  0.631  0.412  0.331-  37 1.28  43 1.28  14 1.49
  32  0.380  0.592  0.677-  44 1.28  38 1.28  13 1.47
  33  0.216  0.419  0.095-  45 1.26  39 1.31  15 1.47
  34  0.783  0.579  0.910-  46 1.28  40 1.28  16 1.48
  35  0.794  0.171  0.074-  41 1.27  47 1.29  17 1.50
  36  0.206  0.827  0.921-  48 1.28  42 1.29  18 1.48
  37  0.641  0.425  0.254-  31 1.28   1 1.97
  38  0.376  0.588  0.760-  32 1.28   2 1.86   4 2.46
  39  0.238  0.340  0.106-  33 1.31   3 1.88   5 2.12
  40  0.786  0.668  0.919-  34 1.28   4 1.87   6 2.50
  41  0.876  0.254  0.160-  35 1.27   5 1.95
  42  0.117  0.744  0.834-  36 1.29   6 1.86   2 2.46
  43  0.452  0.367  0.338-  31 1.28   5 1.97
  44  0.559  0.630  0.665-  32 1.28   6 1.89
  45  0.074  0.467  0.128-  33 1.26   1 1.96
  46  0.928  0.532  0.874-  34 1.28   2 1.89
  47  0.604  0.156  0.021-  35 1.29   3 1.92
  48  0.396  0.838  0.971-  36 1.28   4 1.91
  49  0.084  0.452  0.313-  19 1.34   1 1.97   5 2.05
  50  0.923  0.555  0.699-  20 1.36   2 1.97   6 2.02
  51  0.583  0.329  0.015-  21 1.32   3 1.84
  52  0.370  0.641  0.951-  22 1.36   4 1.95   2 2.02
  53  0.278  0.191  0.133-  23 1.35   3 1.97   5 2.06
  54  0.728  0.805  0.861-  24 1.36   6 1.95   4 2.02
  55  0.855  0.610  0.260-   1 1.67
 

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
  0.019484  0.019732  0.033762      2.000000
  0.058451  0.025638  0.043370      2.000000
 -0.058451  0.007920  0.014546      2.000000
 -0.019484  0.013826  0.024154      2.000000
  0.019484 -0.013826  0.014643      2.000000
  0.058451 -0.007920  0.024251      2.000000
 -0.058451 -0.025638 -0.004573      2.000000
 -0.019484 -0.019732  0.005035      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    170
   number of dos      NEDOS =    301   number of ions     NIONS =     55
   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  19
 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 =     276.0000    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.               =      22.40       151.16
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.994294  1.878944 13.451007  0.988621
  Thomas-Fermi vector in A             =   2.126236
 
 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           32
 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
     6.415600000  0.000000000  0.000000000     0.155870067  0.023623500  0.038432136
    -2.258189683 14.899747158  0.000000000     0.000000000  0.067115233  0.038237472
    -2.064824659 -7.342443655 12.887615006     0.000000000  0.000000000  0.077593876

  length of vectors
     6.415600000 15.069900000 14.975500000     0.162266992  0.077243503  0.077593876


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1231.94
      direct lattice vectors                 reciprocal lattice vectors
     6.415600000  0.000000000  0.000000000     0.155870067  0.023623500  0.038432136
    -2.258189683 14.899747158  0.000000000     0.000000000  0.067115233  0.038237472
    -2.064824659 -7.342443655 12.887615006     0.000000000  0.000000000  0.077593876

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01948376  0.01973175  0.03376185       0.125
   0.05845128  0.02563762  0.04336989       0.125
  -0.05845128  0.00792000  0.01454579       0.125
  -0.01948376  0.01382587  0.02415382       0.125
   0.01948376 -0.01382587  0.01464312       0.125
   0.05845128 -0.00792000  0.02425115       0.125
  -0.05845128 -0.02563762 -0.00457295       0.125
  -0.01948376 -0.01973175  0.00503508       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) 
   0.89812375  0.49384544  0.23106370
   0.14034158  0.57570831  0.81733664
   0.43689405  0.25762251  0.06819803
   0.56455021  0.73802625  0.92985863
   0.18014694  0.31844496  0.23203983
   0.82628961  0.68801669  0.76494216
   0.37634601  0.53884989  0.48228318
   0.63304876  0.46005091  0.52704011
   0.17632759  0.56341438  0.04745719
   0.80701357  0.42264969  0.94327771
   0.39395181  0.02251923  0.05962469
   0.60999909  0.97494140  0.93389894
   0.18415247  0.54818209  0.59162382
   0.82539376  0.45229823  0.41828298
   0.35478560  0.45176201  0.03998800
   0.62361223  0.53176640  0.94731880
   0.90852977  0.08557300  0.03304568
   0.09489954  0.91221243  0.96141761
   0.03993625  0.47388713  0.40508426
   0.97027138  0.52678909  0.60513291
   0.53114482  0.40695093  0.00709518
   0.43736167  0.57064174  0.97347259
   0.13609600  0.09910331  0.06808009
   0.86862124  0.89827520  0.92573994
   0.21370318  0.52170704  0.49270559
   0.79617069  0.47697870  0.51694670
   0.31238308  0.53137641  0.02256663
   0.66513190  0.45174411  0.96325193
   0.22114250  0.01141415  0.03210757
   0.78271072  0.98584662  0.96164108
   0.63066094  0.41180112  0.33114350
   0.38019913  0.59225924  0.67686224
   0.21581941  0.41926492  0.09481739
   0.78330087  0.57937499  0.91026928
   0.79431629  0.17130280  0.07375996
   0.20556522  0.82710797  0.92134580
   0.64084686  0.42536603  0.25369706
   0.37623269  0.58764901  0.76012047
   0.23818387  0.34019799  0.10649372
   0.78599633  0.66838207  0.91887444
   0.87633554  0.25392046  0.16025463
   0.11710308  0.74421852  0.83424513
   0.45204830  0.36725320  0.33785615
   0.55910911  0.63009385  0.66458379
   0.07369773  0.46710135  0.12804076
   0.92761764  0.53223888  0.87384050
   0.60357886  0.15584831  0.02091000
   0.39584855  0.83847433  0.97050463
   0.08411392  0.45182217  0.31298111
   0.92283543  0.55494603  0.69858698
   0.58287233  0.32926359  0.01512770
   0.37011164  0.64070551  0.95119151
   0.27842436  0.19099502  0.13339939
   0.72828994  0.80454738  0.86148058
   0.85484251  0.60976951  0.25998449
 
 position of ions in cartesian coordinates  (Angst):
   4.16970000  5.66160000  2.97786000
  -2.08734000  2.57666000 10.53352000
   2.08036000  3.33777000  0.87891000
   0.03533000  4.16897000 11.98366000
  -0.04248000  3.04101000  2.99044000
   2.16800000  4.63473000  9.85828000
   0.20183000  4.48759000  6.21548000
   1.93426000  2.98488000  6.79229000
  -0.23904000  8.04628000  0.61161000
   2.27535000 -0.62859000 12.15660000
   2.35347000 -0.10226000  0.76842000
  -0.21643000  7.66928000 12.03573000
  -1.27805000  3.82381000  7.62462000
   3.41034000  3.66791000  5.39067000
   1.17343000  6.43753000  0.51535000
   0.84397000  0.96755000 12.20868000
   5.56729000  1.03238000  0.42588000
  -3.43627000  6.53258000 12.39038000
  -1.65034000  4.08649000  5.22057000
   3.78579000  3.40587000  7.79872000
   2.47399000  6.01137000  0.09144000
  -0.49273000  1.35475000 12.54574000
   0.50877000  0.97674000  0.87739000
   1.63276000  6.58688000 11.93058000
  -0.82443000  4.15564000  6.34980000
   2.96340000  3.31121000  6.66221000
   0.75758000  7.75168000  0.29083000
   1.25815000 -0.34175000 12.41402000
   1.32669000 -0.06568000  0.41379000
   0.80971000  7.62807000 12.39326000
   2.43239000  3.70433000  4.26765000
  -0.29583000  3.85469000  8.72314000
   0.24205000  5.55075000  1.22197000
   1.83746000  1.94894000 11.73120000
   4.55688000  2.01079000  0.95059000
  -2.45136000  5.55877000 11.87395000
   2.62702000  4.47509000  3.26955000
  -0.48278000  3.17468000  9.79614000
   0.53997000  4.28694000  1.37245000
   1.63599000  3.21194000 11.84210000
   4.71792000  2.60669000  2.06530000
  -2.65187000  4.96327000 10.75143000
   1.37322000  2.99129000  4.35416000
   0.79190000  4.50857000  8.56490000
  -0.84637000  6.01956000  1.65014000
   2.94500000  1.51410000 11.26172000
   3.47721000  2.16857000  0.26948000
  -1.35775000  5.36718000 12.50749000
  -1.12691000  4.43399000  4.03358000
   3.22491000  3.13922000  9.00312000
   2.96470000  4.79487000  0.19496000
  -1.03639000  2.56228000 12.25859000
   1.07951000  1.86630000  1.71920000
   1.07679000  5.66218000 11.10243000
   3.57053000  7.17649000  3.35058000
 


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


 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:   33148
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   33197
 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 :      3344     3295

 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   106207. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18275. kBytes
   fftplans  :       3599. kBytes
   grid      :       9888. kBytes
   one-center:        186. kBytes
   wavefun   :      44259. kBytes
 
     INWAV:  cpu time    5.4973: real time    5.5053
 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          444 (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    0.0044: real time    0.0066


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


    POTLOK:  cpu time    0.1187: real time    0.1295
    SETDIJ:  cpu time    0.0304: real time    0.0350
    TRIAL :  cpu time    4.0383: real time    4.0955
    CORREC:  cpu time    1.3394: real time    1.3449
    CHARGE:  cpu time    0.2343: real time    0.2345
    --------------------------------------------
      LOOP:  cpu time    5.7733: real time    5.8531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3940288E+03  (-0.5037365E-06)
 number of electron     276.0000019 magnetization       2.0000003
 augmentation part       51.7238150 magnetization       0.8226725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       280.83438737
  Ewald energy   TEWEN  =     14428.84058802
  -Hartree energ DENC   =    -31369.33219309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1068.15606692
  PAW double counting   =     26121.78487158   -26590.90602922
  entropy T*S    EENTRO =        -0.00013634
  eigenvalues    EBANDS =     -2620.72883517
  atomic energy  EATOM  =     18287.32252512
  ---------------------------------------------------
  free energy    TOTEN  =      -394.02875487 eV

  energy without entropy =     -394.02861853  energy(sigma->0) =     -394.02868670


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




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


    POTLOK:  cpu time    0.1123: real time    0.1125
    SETDIJ:  cpu time    0.0104: real time    0.0104
    TRIAL :  cpu time    4.0120: real time    4.0133
    CORREC:  cpu time    1.3349: real time    1.3353
    CHARGE:  cpu time    0.2347: real time    0.2347
    --------------------------------------------
      LOOP:  cpu time    5.7053: real time    5.7103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5092952E-06  (-0.2813770E-06)
 number of electron     276.0000019 magnetization       2.0000003
 augmentation part       51.7238363 magnetization       0.8226627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       280.83438737
  Ewald energy   TEWEN  =     14428.84058802
  -Hartree energ DENC   =    -31369.33445960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1068.15627510
  PAW double counting   =     26121.78701463   -26590.90912468
  entropy T*S    EENTRO =        -0.00013626
  eigenvalues    EBANDS =     -2620.72582500
  atomic energy  EATOM  =     18287.32252512
  ---------------------------------------------------
  free energy    TOTEN  =      -394.02875538 eV

  energy without entropy =     -394.02861911  energy(sigma->0) =     -394.02868725


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


  average scaling for gradient   0.9779


 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 -93.8634       2 -93.0945       3 -92.9972       4 -92.9716       5 -93.5683
       6 -92.9839       7 -39.4217       8 -39.4679       9 -39.3652      10 -39.3937
      11 -39.3986      12 -39.4104      13 -56.7554      14 -56.6398      15 -56.6243
      16 -56.7951      17 -56.7079      18 -56.7420      19 -57.6212      20 -57.7833
      21 -57.7914      22 -57.7424      23 -57.6529      24 -57.7332      25 -56.2737
      26 -56.3269      27 -56.3129      28 -56.3207      29 -56.2546      30 -56.2979
      31 -58.9398      32 -59.2942      33 -59.2088      34 -59.2763      35 -59.0420
      36 -59.2881      37 -77.7436      38 -78.4388      39 -78.6958      40 -78.3965
      41 -77.7931      42 -78.4447      43 -77.7525      44 -78.2385      45 -77.8696
      46 -78.2209      47 -77.9328      48 -78.1996      49 -77.8859      50 -78.4188
      51 -78.0222      52 -78.5276      53 -77.9660      54 -78.3956      55 -76.7483
 
 
 
 E-fermi :  -1.8330     XC(G=0):  -5.1134     alpha+bet : -4.1143


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8380      1.00000
      2     -24.7145      1.00000
      3     -24.6947      1.00000
      4     -24.6180      1.00000
      5     -24.2935      1.00000
      6     -24.2401      1.00000
      7     -23.1403      1.00000
      8     -23.0741      1.00000
      9     -23.0465      1.00000
     10     -22.9913      1.00000
     11     -22.8415      1.00000
     12     -22.7413      1.00000
     13     -22.3756      1.00000
     14     -22.3455      1.00000
     15     -22.3321      1.00000
     16     -22.2936      1.00000
     17     -21.9049      1.00000
     18     -21.8556      1.00000
     19     -19.6430      1.00000
     20     -18.5574      1.00000
     21     -18.5410      1.00000
     22     -18.5037      1.00000
     23     -16.7050      1.00000
     24     -16.6617      1.00000
     25     -16.6265      1.00000
     26     -15.2344      1.00000
     27     -15.1998      1.00000
     28     -15.1646      1.00000
     29     -14.1107      1.00000
     30     -13.9892      1.00000
     31     -13.9599      1.00000
     32     -12.3831      1.00000
     33     -12.3462      1.00000
     34     -12.3290      1.00000
     35     -12.0377      1.00000
     36     -11.8674      1.00000
     37     -11.7121      1.00000
     38     -11.4469      1.00000
     39     -11.1651      1.00000
     40     -11.0533      1.00000
     41     -10.6224      1.00000
     42     -10.5267      1.00000
     43     -10.4418      1.00000
     44     -10.2558      1.00000
     45     -10.1418      1.00000
     46     -10.0280      1.00000
     47      -9.8967      1.00000
     48      -9.8621      1.00000
     49      -9.8006      1.00000
     50      -9.5296      1.00000
     51      -9.4381      1.00000
     52      -9.3865      1.00000
     53      -9.2195      1.00000
     54      -9.1557      1.00000
     55      -9.0954      1.00000
     56      -9.0214      1.00000
     57      -8.9605      1.00000
     58      -8.8711      1.00000
     59      -8.5775      1.00000
     60      -8.5299      1.00000
     61      -8.4729      1.00000
     62      -8.3814      1.00000
     63      -8.2437      1.00000
     64      -8.1486      1.00000
     65      -7.9489      1.00000
     66      -7.8927      1.00000
     67      -7.8107      1.00000
     68      -7.7609      1.00000
     69      -7.7303      1.00000
     70      -7.7058      1.00000
     71      -7.6572      1.00000
     72      -7.6322      1.00000
     73      -7.6172      1.00000
     74      -7.5721      1.00000
     75      -7.4246      1.00000
     76      -7.2093      1.00000
     77      -6.9497      1.00000
     78      -6.8873      1.00000
     79      -6.8226      1.00000
     80      -6.6006      1.00000
     81      -6.3081      1.00000
     82      -6.2507      1.00000
     83      -6.1200      1.00000
     84      -6.0451      1.00000
     85      -6.0159      1.00000
     86      -5.8693      1.00000
     87      -5.7114      1.00000
     88      -5.6455      1.00000
     89      -5.5956      1.00000
     90      -5.5034      1.00000
     91      -5.4764      1.00000
     92      -5.3830      1.00000
     93      -5.3329      1.00000
     94      -5.2594      1.00000
     95      -5.1871      1.00000
     96      -5.1632      1.00000
     97      -5.0821      1.00000
     98      -4.9485      1.00000
     99      -4.8611      1.00000
    100      -4.8219      1.00000
    101      -4.7404      1.00000
    102      -4.7030      1.00000
    103      -4.6387      1.00000
    104      -4.5884      1.00000
    105      -4.5419      1.00000
    106      -4.3669      1.00000
    107      -4.3267      1.00000
    108      -4.2090      1.00000
    109      -4.0523      1.00000
    110      -4.0062      1.00000
    111      -3.9408      1.00000
    112      -3.9072      1.00000
    113      -3.5798      1.00000
    114      -3.4005      1.00000
    115      -3.2312      1.00000
    116      -3.1923      1.00000
    117      -3.1757      1.00000
    118      -3.0720      1.00000
    119      -3.0196      1.00000
    120      -2.9529      1.00000
    121      -2.9160      1.00000
    122      -2.8914      1.00000
    123      -2.7821      1.00000
    124      -2.7084      1.00000
    125      -2.6552      1.00000
    126      -2.6295      1.00000
    127      -2.5581      1.00000
    128      -2.5374      1.00000
    129      -2.4757      1.00000
    130      -2.4568      1.00000
    131      -2.4368      1.00000
    132      -2.3934      1.00000
    133      -2.3588      1.00000
    134      -2.3158      1.00000
    135      -2.2072      1.00000
    136      -2.1816      1.00000
    137      -2.1579      1.00000
    138      -2.1231      1.00000
    139      -2.0356      1.00000
    140      -1.6575      0.00000
    141      -1.4950      0.00000
    142      -1.1501      0.00000
    143      -1.0790      0.00000
    144      -0.9257      0.00000
    145      -0.5437      0.00000
    146       0.0107      0.00000
    147       0.0991      0.00000
    148       0.1274      0.00000
    149       1.6033      0.00000
    150       1.6261      0.00000
    151       1.7051      0.00000
    152       1.8072      0.00000
    153       1.8613      0.00000
    154       1.9253      0.00000
    155       2.4810      0.00000
    156       2.5855      0.00000
    157       2.7868      0.00000
    158       3.2664      0.00000
    159       3.3701      0.00000
    160       3.4121      0.00000
    161       3.4791      0.00000
    162       3.5301      0.00000
    163       3.7950      0.00000
    164       4.0801      0.00000
    165       4.1797      0.00000
    166       4.3354      0.00000
    167       4.4069      0.00000
    168       4.5885      0.00000
    169       4.6296      0.00000
    170       4.6789      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7917      1.00000
      2     -24.7311      1.00000
      3     -24.7049      1.00000
      4     -24.6079      1.00000
      5     -24.2843      1.00000
      6     -24.2420      1.00000
      7     -23.1797      1.00000
      8     -23.1087      1.00000
      9     -23.0625      1.00000
     10     -23.0039      1.00000
     11     -22.8687      1.00000
     12     -22.7611      1.00000
     13     -22.3628      1.00000
     14     -22.3339      1.00000
     15     -22.2927      1.00000
     16     -22.2866      1.00000
     17     -21.8909      1.00000
     18     -21.8357      1.00000
     19     -19.6433      1.00000
     20     -18.5433      1.00000
     21     -18.5335      1.00000
     22     -18.4953      1.00000
     23     -16.7014      1.00000
     24     -16.6625      1.00000
     25     -16.6242      1.00000
     26     -15.2430      1.00000
     27     -15.2180      1.00000
     28     -15.1840      1.00000
     29     -14.0835      1.00000
     30     -13.9619      1.00000
     31     -13.9324      1.00000
     32     -12.3550      1.00000
     33     -12.3313      1.00000
     34     -12.3042      1.00000
     35     -12.0571      1.00000
     36     -11.8664      1.00000
     37     -11.8174      1.00000
     38     -11.4167      1.00000
     39     -11.2201      1.00000
     40     -11.0727      1.00000
     41     -10.6180      1.00000
     42     -10.4918      1.00000
     43     -10.3975      1.00000
     44     -10.2813      1.00000
     45     -10.1111      1.00000
     46     -10.0946      1.00000
     47      -9.9506      1.00000
     48      -9.8688      1.00000
     49      -9.8050      1.00000
     50      -9.6143      1.00000
     51      -9.4036      1.00000
     52      -9.3260      1.00000
     53      -9.1643      1.00000
     54      -9.0752      1.00000
     55      -9.0338      1.00000
     56      -8.9986      1.00000
     57      -8.8509      1.00000
     58      -8.7750      1.00000
     59      -8.7238      1.00000
     60      -8.6724      1.00000
     61      -8.5461      1.00000
     62      -8.4635      1.00000
     63      -8.2947      1.00000
     64      -8.2157      1.00000
     65      -8.0579      1.00000
     66      -8.0099      1.00000
     67      -7.9529      1.00000
     68      -7.9082      1.00000
     69      -7.7897      1.00000
     70      -7.7458      1.00000
     71      -7.6866      1.00000
     72      -7.5515      1.00000
     73      -7.4750      1.00000
     74      -7.4131      1.00000
     75      -7.2447      1.00000
     76      -7.1116      1.00000
     77      -6.8436      1.00000
     78      -6.7549      1.00000
     79      -6.6631      1.00000
     80      -6.5717      1.00000
     81      -6.3322      1.00000
     82      -6.2613      1.00000
     83      -6.1326      1.00000
     84      -6.0790      1.00000
     85      -6.0129      1.00000
     86      -5.9592      1.00000
     87      -5.7320      1.00000
     88      -5.6724      1.00000
     89      -5.5628      1.00000
     90      -5.4808      1.00000
     91      -5.4178      1.00000
     92      -5.3773      1.00000
     93      -5.2943      1.00000
     94      -5.2658      1.00000
     95      -5.1878      1.00000
     96      -5.1108      1.00000
     97      -5.0618      1.00000
     98      -4.9738      1.00000
     99      -4.9120      1.00000
    100      -4.8342      1.00000
    101      -4.7597      1.00000
    102      -4.6781      1.00000
    103      -4.6150      1.00000
    104      -4.5580      1.00000
    105      -4.4913      1.00000
    106      -4.3727      1.00000
    107      -4.3100      1.00000
    108      -4.2180      1.00000
    109      -4.1354      1.00000
    110      -4.0422      1.00000
    111      -4.0000      1.00000
    112      -3.9302      1.00000
    113      -3.5942      1.00000
    114      -3.3832      1.00000
    115      -3.2277      1.00000
    116      -3.1967      1.00000
    117      -3.1676      1.00000
    118      -3.0687      1.00000
    119      -3.0364      1.00000
    120      -2.9959      1.00000
    121      -2.9125      1.00000
    122      -2.8487      1.00000
    123      -2.8285      1.00000
    124      -2.7543      1.00000
    125      -2.6635      1.00000
    126      -2.6186      1.00000
    127      -2.5797      1.00000
    128      -2.5622      1.00000
    129      -2.5094      1.00000
    130      -2.4722      1.00000
    131      -2.4276      1.00000
    132      -2.4017      1.00000
    133      -2.3654      1.00000
    134      -2.3053      1.00000
    135      -2.2164      1.00000
    136      -2.2020      1.00000
    137      -2.1296      1.00000
    138      -2.1206      1.00000
    139      -1.9943      1.00000
    140      -1.6573      0.00000
    141      -1.4129      0.00000
    142      -1.2530      0.00000
    143      -1.0914      0.00000
    144      -0.9144      0.00000
    145      -0.5811      0.00000
    146      -0.1333      0.00000
    147      -0.0108      0.00000
    148       0.0522      0.00000
    149       1.6599      0.00000
    150       1.7389      0.00000
    151       1.7786      0.00000
    152       1.8394      0.00000
    153       1.9168      0.00000
    154       1.9527      0.00000
    155       2.7637      0.00000
    156       2.8609      0.00000
    157       3.0033      0.00000
    158       3.3925      0.00000
    159       3.5045      0.00000
    160       3.5536      0.00000
    161       3.5862      0.00000
    162       3.6574      0.00000
    163       3.7336      0.00000
    164       3.9341      0.00000
    165       4.1497      0.00000
    166       4.2101      0.00000
    167       4.4377      0.00000
    168       4.4724      0.00000
    169       4.5106      0.00000
    170       4.5910      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7917      1.00000
      2     -24.7311      1.00000
      3     -24.7049      1.00000
      4     -24.6079      1.00000
      5     -24.2843      1.00000
      6     -24.2420      1.00000
      7     -23.1796      1.00000
      8     -23.1090      1.00000
      9     -23.0620      1.00000
     10     -23.0042      1.00000
     11     -22.8688      1.00000
     12     -22.7609      1.00000
     13     -22.3626      1.00000
     14     -22.3344      1.00000
     15     -22.2915      1.00000
     16     -22.2875      1.00000
     17     -21.8910      1.00000
     18     -21.8357      1.00000
     19     -19.6433      1.00000
     20     -18.5426      1.00000
     21     -18.5355      1.00000
     22     -18.4940      1.00000
     23     -16.7008      1.00000
     24     -16.6629      1.00000
     25     -16.6242      1.00000
     26     -15.2583      1.00000
     27     -15.2162      1.00000
     28     -15.1705      1.00000
     29     -14.0850      1.00000
     30     -13.9640      1.00000
     31     -13.9273      1.00000
     32     -12.3557      1.00000
     33     -12.3389      1.00000
     34     -12.2947      1.00000
     35     -12.0461      1.00000
     36     -11.8952      1.00000
     37     -11.8050      1.00000
     38     -11.4706      1.00000
     39     -11.1796      1.00000
     40     -11.0534      1.00000
     41     -10.5692      1.00000
     42     -10.4620      1.00000
     43     -10.3868      1.00000
     44     -10.3351      1.00000
     45     -10.1663      1.00000
     46     -10.0527      1.00000
     47      -9.9894      1.00000
     48      -9.9202      1.00000
     49      -9.7771      1.00000
     50      -9.5562      1.00000
     51      -9.4457      1.00000
     52      -9.3120      1.00000
     53      -9.1850      1.00000
     54      -9.0943      1.00000
     55      -9.0376      1.00000
     56      -8.9240      1.00000
     57      -8.8827      1.00000
     58      -8.7966      1.00000
     59      -8.7444      1.00000
     60      -8.6339      1.00000
     61      -8.5148      1.00000
     62      -8.4655      1.00000
     63      -8.2924      1.00000
     64      -8.2431      1.00000
     65      -8.0336      1.00000
     66      -8.0017      1.00000
     67      -7.9457      1.00000
     68      -7.8842      1.00000
     69      -7.8021      1.00000
     70      -7.7839      1.00000
     71      -7.6766      1.00000
     72      -7.5666      1.00000
     73      -7.4874      1.00000
     74      -7.4062      1.00000
     75      -7.2595      1.00000
     76      -7.1073      1.00000
     77      -6.8262      1.00000
     78      -6.7497      1.00000
     79      -6.6690      1.00000
     80      -6.5764      1.00000
     81      -6.3346      1.00000
     82      -6.2574      1.00000
     83      -6.1216      1.00000
     84      -6.0855      1.00000
     85      -6.0082      1.00000
     86      -5.9563      1.00000
     87      -5.7475      1.00000
     88      -5.6835      1.00000
     89      -5.5804      1.00000
     90      -5.5184      1.00000
     91      -5.4306      1.00000
     92      -5.3229      1.00000
     93      -5.2831      1.00000
     94      -5.2271      1.00000
     95      -5.1949      1.00000
     96      -5.1054      1.00000
     97      -5.0416      1.00000
     98      -4.9740      1.00000
     99      -4.9152      1.00000
    100      -4.8413      1.00000
    101      -4.7398      1.00000
    102      -4.6732      1.00000
    103      -4.6255      1.00000
    104      -4.5764      1.00000
    105      -4.5011      1.00000
    106      -4.3793      1.00000
    107      -4.3227      1.00000
    108      -4.2160      1.00000
    109      -4.1531      1.00000
    110      -4.0551      1.00000
    111      -3.9795      1.00000
    112      -3.9260      1.00000
    113      -3.6044      1.00000
    114      -3.3690      1.00000
    115      -3.2439      1.00000
    116      -3.1900      1.00000
    117      -3.1703      1.00000
    118      -3.0671      1.00000
    119      -3.0246      1.00000
    120      -2.9782      1.00000
    121      -2.9147      1.00000
    122      -2.8780      1.00000
    123      -2.8138      1.00000
    124      -2.7515      1.00000
    125      -2.6589      1.00000
    126      -2.6160      1.00000
    127      -2.5884      1.00000
    128      -2.5628      1.00000
    129      -2.5079      1.00000
    130      -2.4732      1.00000
    131      -2.4182      1.00000
    132      -2.4048      1.00000
    133      -2.3679      1.00000
    134      -2.3049      1.00000
    135      -2.2138      1.00000
    136      -2.1997      1.00000
    137      -2.1362      1.00000
    138      -2.1181      1.00000
    139      -1.9904      1.00000
    140      -1.6598      0.00000
    141      -1.4157      0.00000
    142      -1.2629      0.00000
    143      -1.0954      0.00000
    144      -0.9035      0.00000
    145      -0.5802      0.00000
    146      -0.1419      0.00000
    147      -0.0122      0.00000
    148       0.0639      0.00000
    149       1.6602      0.00000
    150       1.7298      0.00000
    151       1.7805      0.00000
    152       1.8479      0.00000
    153       1.9081      0.00000
    154       1.9574      0.00000
    155       2.6690      0.00000
    156       2.9356      0.00000
    157       3.1682      0.00000
    158       3.3010      0.00000
    159       3.4801      0.00000
    160       3.5293      0.00000
    161       3.6085      0.00000
    162       3.7047      0.00000
    163       3.7575      0.00000
    164       3.8637      0.00000
    165       3.9623      0.00000
    166       4.1314      0.00000
    167       4.3305      0.00000
    168       4.4310      0.00000
    169       4.5835      0.00000
    170       4.6957      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8380      1.00000
      2     -24.7145      1.00000
      3     -24.6947      1.00000
      4     -24.6180      1.00000
      5     -24.2935      1.00000
      6     -24.2401      1.00000
      7     -23.1402      1.00000
      8     -23.0746      1.00000
      9     -23.0457      1.00000
     10     -22.9918      1.00000
     11     -22.8416      1.00000
     12     -22.7411      1.00000
     13     -22.3755      1.00000
     14     -22.3459      1.00000
     15     -22.3317      1.00000
     16     -22.2936      1.00000
     17     -21.9049      1.00000
     18     -21.8556      1.00000
     19     -19.6430      1.00000
     20     -18.5589      1.00000
     21     -18.5400      1.00000
     22     -18.5032      1.00000
     23     -16.7044      1.00000
     24     -16.6620      1.00000
     25     -16.6265      1.00000
     26     -15.2473      1.00000
     27     -15.1991      1.00000
     28     -15.1526      1.00000
     29     -14.1117      1.00000
     30     -13.9911      1.00000
     31     -13.9555      1.00000
     32     -12.3810      1.00000
     33     -12.3460      1.00000
     34     -12.3307      1.00000
     35     -12.0137      1.00000
     36     -11.9011      1.00000
     37     -11.7240      1.00000
     38     -11.4717      1.00000
     39     -11.1122      1.00000
     40     -11.0508      1.00000
     41     -10.5842      1.00000
     42     -10.4968      1.00000
     43     -10.4425      1.00000
     44     -10.3346      1.00000
     45     -10.1666      1.00000
     46      -9.9892      1.00000
     47      -9.9267      1.00000
     48      -9.9055      1.00000
     49      -9.7177      1.00000
     50      -9.5738      1.00000
     51      -9.4551      1.00000
     52      -9.3356      1.00000
     53      -9.2580      1.00000
     54      -9.1652      1.00000
     55      -9.0817      1.00000
     56      -9.0132      1.00000
     57      -8.9547      1.00000
     58      -8.8569      1.00000
     59      -8.6522      1.00000
     60      -8.5088      1.00000
     61      -8.4348      1.00000
     62      -8.3676      1.00000
     63      -8.2224      1.00000
     64      -8.1178      1.00000
     65      -7.9764      1.00000
     66      -7.8906      1.00000
     67      -7.8443      1.00000
     68      -7.7636      1.00000
     69      -7.7239      1.00000
     70      -7.6950      1.00000
     71      -7.6716      1.00000
     72      -7.6457      1.00000
     73      -7.6120      1.00000
     74      -7.5695      1.00000
     75      -7.4203      1.00000
     76      -7.2167      1.00000
     77      -6.9326      1.00000
     78      -6.8895      1.00000
     79      -6.8305      1.00000
     80      -6.6024      1.00000
     81      -6.3050      1.00000
     82      -6.2206      1.00000
     83      -6.1172      1.00000
     84      -6.0806      1.00000
     85      -5.9987      1.00000
     86      -5.8724      1.00000
     87      -5.7658      1.00000
     88      -5.6510      1.00000
     89      -5.5856      1.00000
     90      -5.5096      1.00000
     91      -5.4501      1.00000
     92      -5.3661      1.00000
     93      -5.3382      1.00000
     94      -5.2874      1.00000
     95      -5.1745      1.00000
     96      -5.1403      1.00000
     97      -5.0439      1.00000
     98      -4.9512      1.00000
     99      -4.8900      1.00000
    100      -4.8044      1.00000
    101      -4.7173      1.00000
    102      -4.6951      1.00000
    103      -4.6505      1.00000
    104      -4.5939      1.00000
    105      -4.5269      1.00000
    106      -4.4023      1.00000
    107      -4.3447      1.00000
    108      -4.2208      1.00000
    109      -4.0856      1.00000
    110      -3.9741      1.00000
    111      -3.9405      1.00000
    112      -3.8975      1.00000
    113      -3.5922      1.00000
    114      -3.3890      1.00000
    115      -3.2362      1.00000
    116      -3.2114      1.00000
    117      -3.1689      1.00000
    118      -3.0692      1.00000
    119      -3.0009      1.00000
    120      -2.9393      1.00000
    121      -2.9154      1.00000
    122      -2.8929      1.00000
    123      -2.7958      1.00000
    124      -2.7086      1.00000
    125      -2.6526      1.00000
    126      -2.6314      1.00000
    127      -2.5630      1.00000
    128      -2.5382      1.00000
    129      -2.4730      1.00000
    130      -2.4477      1.00000
    131      -2.4391      1.00000
    132      -2.3887      1.00000
    133      -2.3596      1.00000
    134      -2.3156      1.00000
    135      -2.2050      1.00000
    136      -2.1852      1.00000
    137      -2.1520      1.00000
    138      -2.1258      1.00000
    139      -2.0341      1.00000
    140      -1.6581      0.00000
    141      -1.4974      0.00000
    142      -1.1635      0.00000
    143      -1.0957      0.00000
    144      -0.9018      0.00000
    145      -0.5427      0.00000
    146       0.0008      0.00000
    147       0.0960      0.00000
    148       0.1417      0.00000
    149       1.5672      0.00000
    150       1.6520      0.00000
    151       1.7168      0.00000
    152       1.8181      0.00000
    153       1.8722      0.00000
    154       1.8983      0.00000
    155       2.4174      0.00000
    156       2.6492      0.00000
    157       2.9040      0.00000
    158       3.1384      0.00000
    159       3.3155      0.00000
    160       3.4490      0.00000
    161       3.4937      0.00000
    162       3.5358      0.00000
    163       3.6876      0.00000
    164       4.1350      0.00000
    165       4.2253      0.00000
    166       4.3240      0.00000
    167       4.4508      0.00000
    168       4.5273      0.00000
    169       4.6373      0.00000
    170       4.7576      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8380      1.00000
      2     -24.7145      1.00000
      3     -24.6947      1.00000
      4     -24.6180      1.00000
      5     -24.2935      1.00000
      6     -24.2401      1.00000
      7     -23.1403      1.00000
      8     -23.0741      1.00000
      9     -23.0460      1.00000
     10     -22.9920      1.00000
     11     -22.8415      1.00000
     12     -22.7411      1.00000
     13     -22.3756      1.00000
     14     -22.3459      1.00000
     15     -22.3317      1.00000
     16     -22.2936      1.00000
     17     -21.9049      1.00000
     18     -21.8556      1.00000
     19     -19.6430      1.00000
     20     -18.5627      1.00000
     21     -18.5378      1.00000
     22     -18.5014      1.00000
     23     -16.7051      1.00000
     24     -16.6615      1.00000
     25     -16.6267      1.00000
     26     -15.2529      1.00000
     27     -15.1984      1.00000
     28     -15.1461      1.00000
     29     -14.1141      1.00000
     30     -13.9973      1.00000
     31     -13.9482      1.00000
     32     -12.3798      1.00000
     33     -12.3442      1.00000
     34     -12.3333      1.00000
     35     -12.0098      1.00000
     36     -11.9043      1.00000
     37     -11.7211      1.00000
     38     -11.4727      1.00000
     39     -11.1788      1.00000
     40     -10.9870      1.00000
     41     -10.6088      1.00000
     42     -10.4648      1.00000
     43     -10.4038      1.00000
     44     -10.3529      1.00000
     45     -10.1532      1.00000
     46     -10.0605      1.00000
     47      -9.9529      1.00000
     48      -9.7992      1.00000
     49      -9.7353      1.00000
     50      -9.6339      1.00000
     51      -9.4304      1.00000
     52      -9.3589      1.00000
     53      -9.2537      1.00000
     54      -9.1376      1.00000
     55      -9.1183      1.00000
     56      -9.0168      1.00000
     57      -8.9423      1.00000
     58      -8.8386      1.00000
     59      -8.5819      1.00000
     60      -8.5239      1.00000
     61      -8.4731      1.00000
     62      -8.3852      1.00000
     63      -8.2174      1.00000
     64      -8.1008      1.00000
     65      -7.9779      1.00000
     66      -7.8980      1.00000
     67      -7.8485      1.00000
     68      -7.7697      1.00000
     69      -7.7530      1.00000
     70      -7.6943      1.00000
     71      -7.6692      1.00000
     72      -7.6509      1.00000
     73      -7.6074      1.00000
     74      -7.5698      1.00000
     75      -7.3927      1.00000
     76      -7.2197      1.00000
     77      -6.9351      1.00000
     78      -6.8867      1.00000
     79      -6.8222      1.00000
     80      -6.5978      1.00000
     81      -6.3073      1.00000
     82      -6.2225      1.00000
     83      -6.1074      1.00000
     84      -6.0803      1.00000
     85      -6.0120      1.00000
     86      -5.8822      1.00000
     87      -5.7455      1.00000
     88      -5.6746      1.00000
     89      -5.5745      1.00000
     90      -5.5085      1.00000
     91      -5.4540      1.00000
     92      -5.3556      1.00000
     93      -5.3420      1.00000
     94      -5.2818      1.00000
     95      -5.1999      1.00000
     96      -5.1322      1.00000
     97      -5.0484      1.00000
     98      -4.9641      1.00000
     99      -4.8851      1.00000
    100      -4.8022      1.00000
    101      -4.7199      1.00000
    102      -4.6781      1.00000
    103      -4.6334      1.00000
    104      -4.5662      1.00000
    105      -4.5335      1.00000
    106      -4.4025      1.00000
    107      -4.3416      1.00000
    108      -4.2108      1.00000
    109      -4.1093      1.00000
    110      -4.0194      1.00000
    111      -3.9296      1.00000
    112      -3.9158      1.00000
    113      -3.5837      1.00000
    114      -3.4013      1.00000
    115      -3.2333      1.00000
    116      -3.1897      1.00000
    117      -3.1615      1.00000
    118      -3.0706      1.00000
    119      -2.9950      1.00000
    120      -2.9434      1.00000
    121      -2.9165      1.00000
    122      -2.8822      1.00000
    123      -2.8053      1.00000
    124      -2.6996      1.00000
    125      -2.6558      1.00000
    126      -2.6336      1.00000
    127      -2.5591      1.00000
    128      -2.5175      1.00000
    129      -2.4915      1.00000
    130      -2.4547      1.00000
    131      -2.4372      1.00000
    132      -2.3936      1.00000
    133      -2.3547      1.00000
    134      -2.3163      1.00000
    135      -2.2048      1.00000
    136      -2.1861      1.00000
    137      -2.1451      1.00000
    138      -2.1271      1.00000
    139      -2.0367      1.00000
    140      -1.6514      0.00000
    141      -1.4993      0.00000
    142      -1.1663      0.00000
    143      -1.1030      0.00000
    144      -0.9249      0.00000
    145      -0.5179      0.00000
    146       0.0021      0.00000
    147       0.0973      0.00000
    148       0.1391      0.00000
    149       1.5779      0.00000
    150       1.6598      0.00000
    151       1.7029      0.00000
    152       1.8059      0.00000
    153       1.8565      0.00000
    154       1.9195      0.00000
    155       2.3672      0.00000
    156       2.7817      0.00000
    157       2.9591      0.00000
    158       3.0219      0.00000
    159       3.2662      0.00000
    160       3.3982      0.00000
    161       3.5109      0.00000
    162       3.5308      0.00000
    163       3.6721      0.00000
    164       4.1479      0.00000
    165       4.2587      0.00000
    166       4.3703      0.00000
    167       4.4352      0.00000
    168       4.5209      0.00000
    169       4.6791      0.00000
    170       4.7803      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7917      1.00000
      2     -24.7311      1.00000
      3     -24.7049      1.00000
      4     -24.6079      1.00000
      5     -24.2843      1.00000
      6     -24.2420      1.00000
      7     -23.1797      1.00000
      8     -23.1088      1.00000
      9     -23.0621      1.00000
     10     -23.0042      1.00000
     11     -22.8691      1.00000
     12     -22.7607      1.00000
     13     -22.3627      1.00000
     14     -22.3344      1.00000
     15     -22.2915      1.00000
     16     -22.2875      1.00000
     17     -21.8909      1.00000
     18     -21.8357      1.00000
     19     -19.6433      1.00000
     20     -18.5449      1.00000
     21     -18.5329      1.00000
     22     -18.4943      1.00000
     23     -16.7014      1.00000
     24     -16.6625      1.00000
     25     -16.6243      1.00000
     26     -15.2593      1.00000
     27     -15.2190      1.00000
     28     -15.1649      1.00000
     29     -14.0876      1.00000
     30     -13.9676      1.00000
     31     -13.9243      1.00000
     32     -12.3567      1.00000
     33     -12.3406      1.00000
     34     -12.2912      1.00000
     35     -12.0448      1.00000
     36     -11.8802      1.00000
     37     -11.8175      1.00000
     38     -11.4467      1.00000
     39     -11.2136      1.00000
     40     -11.0636      1.00000
     41     -10.5683      1.00000
     42     -10.4470      1.00000
     43     -10.3667      1.00000
     44     -10.3496      1.00000
     45     -10.1623      1.00000
     46     -10.0559      1.00000
     47     -10.0182      1.00000
     48      -9.8662      1.00000
     49      -9.7941      1.00000
     50      -9.5865      1.00000
     51      -9.3894      1.00000
     52      -9.3431      1.00000
     53      -9.1906      1.00000
     54      -9.0998      1.00000
     55      -9.0491      1.00000
     56      -8.9444      1.00000
     57      -8.8832      1.00000
     58      -8.8050      1.00000
     59      -8.6878      1.00000
     60      -8.5989      1.00000
     61      -8.5412      1.00000
     62      -8.4720      1.00000
     63      -8.3433      1.00000
     64      -8.2362      1.00000
     65      -8.0253      1.00000
     66      -7.9721      1.00000
     67      -7.9367      1.00000
     68      -7.8712      1.00000
     69      -7.8325      1.00000
     70      -7.7744      1.00000
     71      -7.6898      1.00000
     72      -7.5430      1.00000
     73      -7.4863      1.00000
     74      -7.4250      1.00000
     75      -7.2530      1.00000
     76      -7.1141      1.00000
     77      -6.8280      1.00000
     78      -6.7611      1.00000
     79      -6.6597      1.00000
     80      -6.5559      1.00000
     81      -6.3549      1.00000
     82      -6.2526      1.00000
     83      -6.1251      1.00000
     84      -6.1019      1.00000
     85      -6.0002      1.00000
     86      -5.9768      1.00000
     87      -5.7446      1.00000
     88      -5.6548      1.00000
     89      -5.5837      1.00000
     90      -5.4990      1.00000
     91      -5.4507      1.00000
     92      -5.3159      1.00000
     93      -5.2934      1.00000
     94      -5.2512      1.00000
     95      -5.1640      1.00000
     96      -5.0975      1.00000
     97      -5.0407      1.00000
     98      -5.0216      1.00000
     99      -4.8692      1.00000
    100      -4.8137      1.00000
    101      -4.7488      1.00000
    102      -4.6821      1.00000
    103      -4.6245      1.00000
    104      -4.5536      1.00000
    105      -4.5419      1.00000
    106      -4.3688      1.00000
    107      -4.3124      1.00000
    108      -4.2180      1.00000
    109      -4.1675      1.00000
    110      -4.0509      1.00000
    111      -3.9866      1.00000
    112      -3.9517      1.00000
    113      -3.5933      1.00000
    114      -3.3818      1.00000
    115      -3.2276      1.00000
    116      -3.1953      1.00000
    117      -3.1468      1.00000
    118      -3.0541      1.00000
    119      -3.0208      1.00000
    120      -2.9803      1.00000
    121      -2.9232      1.00000
    122      -2.8937      1.00000
    123      -2.8263      1.00000
    124      -2.7355      1.00000
    125      -2.6667      1.00000
    126      -2.6152      1.00000
    127      -2.5800      1.00000
    128      -2.5538      1.00000
    129      -2.5306      1.00000
    130      -2.4732      1.00000
    131      -2.4164      1.00000
    132      -2.4036      1.00000
    133      -2.3588      1.00000
    134      -2.3004      1.00000
    135      -2.2193      1.00000
    136      -2.1981      1.00000
    137      -2.1344      1.00000
    138      -2.1172      1.00000
    139      -1.9926      1.00000
    140      -1.6557      0.00000
    141      -1.4182      0.00000
    142      -1.2663      0.00000
    143      -1.0896      0.00000
    144      -0.9408      0.00000
    145      -0.5487      0.00000
    146      -0.1410      0.00000
    147      -0.0304      0.00000
    148       0.0802      0.00000
    149       1.6708      0.00000
    150       1.7172      0.00000
    151       1.7810      0.00000
    152       1.8296      0.00000
    153       1.9165      0.00000
    154       1.9656      0.00000
    155       2.6817      0.00000
    156       2.9391      0.00000
    157       3.1940      0.00000
    158       3.2907      0.00000
    159       3.3800      0.00000
    160       3.5202      0.00000
    161       3.5890      0.00000
    162       3.6583      0.00000
    163       3.7809      0.00000
    164       3.8736      0.00000
    165       4.1408      0.00000
    166       4.1902      0.00000
    167       4.3185      0.00000
    168       4.4035      0.00000
    169       4.5535      0.00000
    170       4.6472      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7917      1.00000
      2     -24.7311      1.00000
      3     -24.7049      1.00000
      4     -24.6079      1.00000
      5     -24.2843      1.00000
      6     -24.2420      1.00000
      7     -23.1796      1.00000
      8     -23.1089      1.00000
      9     -23.0625      1.00000
     10     -23.0036      1.00000
     11     -22.8692      1.00000
     12     -22.7608      1.00000
     13     -22.3628      1.00000
     14     -22.3339      1.00000
     15     -22.2928      1.00000
     16     -22.2866      1.00000
     17     -21.8909      1.00000
     18     -21.8357      1.00000
     19     -19.6433      1.00000
     20     -18.5410      1.00000
     21     -18.5355      1.00000
     22     -18.4956      1.00000
     23     -16.7008      1.00000
     24     -16.6628      1.00000
     25     -16.6243      1.00000
     26     -15.2469      1.00000
     27     -15.2224      1.00000
     28     -15.1754      1.00000
     29     -14.0806      1.00000
     30     -13.9684      1.00000
     31     -13.9294      1.00000
     32     -12.3593      1.00000
     33     -12.3349      1.00000
     34     -12.2974      1.00000
     35     -12.0573      1.00000
     36     -11.8746      1.00000
     37     -11.7875      1.00000
     38     -11.4496      1.00000
     39     -11.2127      1.00000
     40     -11.0927      1.00000
     41     -10.5882      1.00000
     42     -10.4615      1.00000
     43     -10.3738      1.00000
     44     -10.2849      1.00000
     45     -10.1825      1.00000
     46     -10.0529      1.00000
     47      -9.9704      1.00000
     48      -9.9046      1.00000
     49      -9.8230      1.00000
     50      -9.5457      1.00000
     51      -9.4047      1.00000
     52      -9.3030      1.00000
     53      -9.1665      1.00000
     54      -9.1380      1.00000
     55      -9.0536      1.00000
     56      -8.9466      1.00000
     57      -8.8970      1.00000
     58      -8.8192      1.00000
     59      -8.7262      1.00000
     60      -8.5687      1.00000
     61      -8.5429      1.00000
     62      -8.4593      1.00000
     63      -8.3306      1.00000
     64      -8.2404      1.00000
     65      -8.0505      1.00000
     66      -7.9804      1.00000
     67      -7.9205      1.00000
     68      -7.8570      1.00000
     69      -7.8295      1.00000
     70      -7.7789      1.00000
     71      -7.6801      1.00000
     72      -7.5639      1.00000
     73      -7.4809      1.00000
     74      -7.4225      1.00000
     75      -7.2411      1.00000
     76      -7.1062      1.00000
     77      -6.8472      1.00000
     78      -6.7620      1.00000
     79      -6.6485      1.00000
     80      -6.5610      1.00000
     81      -6.3554      1.00000
     82      -6.2659      1.00000
     83      -6.1292      1.00000
     84      -6.0780      1.00000
     85      -6.0089      1.00000
     86      -5.9673      1.00000
     87      -5.7510      1.00000
     88      -5.6804      1.00000
     89      -5.5592      1.00000
     90      -5.4873      1.00000
     91      -5.4390      1.00000
     92      -5.3539      1.00000
     93      -5.2637      1.00000
     94      -5.2428      1.00000
     95      -5.1958      1.00000
     96      -5.0862      1.00000
     97      -5.0640      1.00000
     98      -4.9952      1.00000
     99      -4.8855      1.00000
    100      -4.8508      1.00000
    101      -4.7280      1.00000
    102      -4.6646      1.00000
    103      -4.6225      1.00000
    104      -4.5847      1.00000
    105      -4.4907      1.00000
    106      -4.3762      1.00000
    107      -4.3106      1.00000
    108      -4.2284      1.00000
    109      -4.1703      1.00000
    110      -4.0494      1.00000
    111      -3.9723      1.00000
    112      -3.9483      1.00000
    113      -3.6072      1.00000
    114      -3.3697      1.00000
    115      -3.2140      1.00000
    116      -3.1933      1.00000
    117      -3.1613      1.00000
    118      -3.0749      1.00000
    119      -3.0495      1.00000
    120      -2.9780      1.00000
    121      -2.9095      1.00000
    122      -2.8556      1.00000
    123      -2.8305      1.00000
    124      -2.7529      1.00000
    125      -2.6610      1.00000
    126      -2.6207      1.00000
    127      -2.5771      1.00000
    128      -2.5440      1.00000
    129      -2.5292      1.00000
    130      -2.4760      1.00000
    131      -2.4276      1.00000
    132      -2.4001      1.00000
    133      -2.3603      1.00000
    134      -2.3036      1.00000
    135      -2.2241      1.00000
    136      -2.1923      1.00000
    137      -2.1326      1.00000
    138      -2.1214      1.00000
    139      -1.9897      1.00000
    140      -1.6610      0.00000
    141      -1.4074      0.00000
    142      -1.2595      0.00000
    143      -1.0837      0.00000
    144      -0.9552      0.00000
    145      -0.5494      0.00000
    146      -0.1370      0.00000
    147      -0.0310      0.00000
    148       0.0753      0.00000
    149       1.6691      0.00000
    150       1.7326      0.00000
    151       1.7737      0.00000
    152       1.8648      0.00000
    153       1.8915      0.00000
    154       1.9509      0.00000
    155       2.6906      0.00000
    156       2.9080      0.00000
    157       3.2020      0.00000
    158       3.2754      0.00000
    159       3.4348      0.00000
    160       3.5112      0.00000
    161       3.5774      0.00000
    162       3.6931      0.00000
    163       3.7643      0.00000
    164       3.9468      0.00000
    165       4.0495      0.00000
    166       4.1707      0.00000
    167       4.3010      0.00000
    168       4.3817      0.00000
    169       4.5709      0.00000
    170       4.6818      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8380      1.00000
      2     -24.7145      1.00000
      3     -24.6947      1.00000
      4     -24.6180      1.00000
      5     -24.2935      1.00000
      6     -24.2401      1.00000
      7     -23.1401      1.00000
      8     -23.0744      1.00000
      9     -23.0463      1.00000
     10     -22.9913      1.00000
     11     -22.8415      1.00000
     12     -22.7413      1.00000
     13     -22.3755      1.00000
     14     -22.3455      1.00000
     15     -22.3321      1.00000
     16     -22.2937      1.00000
     17     -21.9049      1.00000
     18     -21.8556      1.00000
     19     -19.6430      1.00000
     20     -18.5606      1.00000
     21     -18.5390      1.00000
     22     -18.5024      1.00000
     23     -16.7044      1.00000
     24     -16.6620      1.00000
     25     -16.6267      1.00000
     26     -15.2439      1.00000
     27     -15.1989      1.00000
     28     -15.1560      1.00000
     29     -14.1077      1.00000
     30     -13.9984      1.00000
     31     -13.9523      1.00000
     32     -12.3765      1.00000
     33     -12.3535      1.00000
     34     -12.3292      1.00000
     35     -12.0474      1.00000
     36     -11.8297      1.00000
     37     -11.7263      1.00000
     38     -11.5028      1.00000
     39     -11.1543      1.00000
     40     -11.0253      1.00000
     41     -10.6269      1.00000
     42     -10.4866      1.00000
     43     -10.3968      1.00000
     44     -10.2676      1.00000
     45     -10.1753      1.00000
     46     -10.0347      1.00000
     47     -10.0070      1.00000
     48      -9.8215      1.00000
     49      -9.7529      1.00000
     50      -9.5442      1.00000
     51      -9.4466      1.00000
     52      -9.3660      1.00000
     53      -9.2214      1.00000
     54      -9.1524      1.00000
     55      -9.1001      1.00000
     56      -9.0550      1.00000
     57      -8.9439      1.00000
     58      -8.8482      1.00000
     59      -8.6355      1.00000
     60      -8.5317      1.00000
     61      -8.4152      1.00000
     62      -8.3584      1.00000
     63      -8.2315      1.00000
     64      -8.1345      1.00000
     65      -7.9438      1.00000
     66      -7.9100      1.00000
     67      -7.8747      1.00000
     68      -7.7741      1.00000
     69      -7.7193      1.00000
     70      -7.6926      1.00000
     71      -7.6702      1.00000
     72      -7.6519      1.00000
     73      -7.5986      1.00000
     74      -7.5741      1.00000
     75      -7.4046      1.00000
     76      -7.2019      1.00000
     77      -6.9531      1.00000
     78      -6.8858      1.00000
     79      -6.8098      1.00000
     80      -6.6006      1.00000
     81      -6.3107      1.00000
     82      -6.2499      1.00000
     83      -6.1119      1.00000
     84      -6.0441      1.00000
     85      -6.0024      1.00000
     86      -5.8838      1.00000
     87      -5.7398      1.00000
     88      -5.6909      1.00000
     89      -5.5660      1.00000
     90      -5.5069      1.00000
     91      -5.4714      1.00000
     92      -5.3699      1.00000
     93      -5.3351      1.00000
     94      -5.2832      1.00000
     95      -5.1730      1.00000
     96      -5.1514      1.00000
     97      -5.0791      1.00000
     98      -4.9248      1.00000
     99      -4.8591      1.00000
    100      -4.8072      1.00000
    101      -4.7173      1.00000
    102      -4.6962      1.00000
    103      -4.6535      1.00000
    104      -4.5908      1.00000
    105      -4.5387      1.00000
    106      -4.3598      1.00000
    107      -4.3343      1.00000
    108      -4.2204      1.00000
    109      -4.1155      1.00000
    110      -4.0010      1.00000
    111      -3.9296      1.00000
    112      -3.9083      1.00000
    113      -3.5964      1.00000
    114      -3.3899      1.00000
    115      -3.2337      1.00000
    116      -3.1993      1.00000
    117      -3.1656      1.00000
    118      -3.0788      1.00000
    119      -3.0188      1.00000
    120      -2.9325      1.00000
    121      -2.9157      1.00000
    122      -2.8874      1.00000
    123      -2.7829      1.00000
    124      -2.6947      1.00000
    125      -2.6589      1.00000
    126      -2.6290      1.00000
    127      -2.5530      1.00000
    128      -2.5243      1.00000
    129      -2.4825      1.00000
    130      -2.4605      1.00000
    131      -2.4368      1.00000
    132      -2.3929      1.00000
    133      -2.3731      1.00000
    134      -2.3138      1.00000
    135      -2.2071      1.00000
    136      -2.1804      1.00000
    137      -2.1522      1.00000
    138      -2.1227      1.00000
    139      -2.0364      1.00000
    140      -1.6583      0.00000
    141      -1.4922      0.00000
    142      -1.1513      0.00000
    143      -1.0868      0.00000
    144      -0.9511      0.00000
    145      -0.5194      0.00000
    146       0.0084      0.00000
    147       0.0973      0.00000
    148       0.1310      0.00000
    149       1.5908      0.00000
    150       1.6627      0.00000
    151       1.6946      0.00000
    152       1.8206      0.00000
    153       1.8499      0.00000
    154       1.9066      0.00000
    155       2.3668      0.00000
    156       2.7604      0.00000
    157       2.9771      0.00000
    158       3.0271      0.00000
    159       3.2994      0.00000
    160       3.4140      0.00000
    161       3.4796      0.00000
    162       3.5451      0.00000
    163       3.6322      0.00000
    164       4.1525      0.00000
    165       4.2752      0.00000
    166       4.3167      0.00000
    167       4.4720      0.00000
    168       4.4984      0.00000
    169       4.6762      0.00000
    170       4.8148      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8149      1.00000
      2     -24.6905      1.00000
      3     -24.6681      1.00000
      4     -24.6291      1.00000
      5     -24.3201      1.00000
      6     -24.2150      1.00000
      7     -23.1559      1.00000
      8     -23.0848      1.00000
      9     -23.0271      1.00000
     10     -22.9879      1.00000
     11     -22.8149      1.00000
     12     -22.7642      1.00000
     13     -22.3512      1.00000
     14     -22.3161      1.00000
     15     -22.3020      1.00000
     16     -22.2921      1.00000
     17     -21.9459      1.00000
     18     -21.8196      1.00000
     19     -18.5487      1.00000
     20     -18.5332      1.00000
     21     -18.5104      1.00000
     22     -17.8898      1.00000
     23     -16.6961      1.00000
     24     -16.6612      1.00000
     25     -16.6311      1.00000
     26     -15.2204      1.00000
     27     -15.1939      1.00000
     28     -15.1666      1.00000
     29     -14.1027      1.00000
     30     -13.9846      1.00000
     31     -13.9652      1.00000
     32     -12.3808      1.00000
     33     -12.3444      1.00000
     34     -12.3241      1.00000
     35     -12.0322      1.00000
     36     -11.8634      1.00000
     37     -11.7109      1.00000
     38     -11.4449      1.00000
     39     -11.1702      1.00000
     40     -11.0480      1.00000
     41     -10.6269      1.00000
     42     -10.5117      1.00000
     43     -10.4198      1.00000
     44     -10.2370      1.00000
     45     -10.1196      1.00000
     46     -10.0327      1.00000
     47      -9.8856      1.00000
     48      -9.8638      1.00000
     49      -9.7667      1.00000
     50      -9.5204      1.00000
     51      -9.4241      1.00000
     52      -9.3714      1.00000
     53      -9.2088      1.00000
     54      -9.1536      1.00000
     55      -9.1100      1.00000
     56      -9.0039      1.00000
     57      -8.9747      1.00000
     58      -8.8823      1.00000
     59      -8.5724      1.00000
     60      -8.5316      1.00000
     61      -8.4769      1.00000
     62      -8.3739      1.00000
     63      -8.2486      1.00000
     64      -8.1495      1.00000
     65      -7.9434      1.00000
     66      -7.8938      1.00000
     67      -7.8167      1.00000
     68      -7.7619      1.00000
     69      -7.7152      1.00000
     70      -7.7045      1.00000
     71      -7.6505      1.00000
     72      -7.6291      1.00000
     73      -7.6012      1.00000
     74      -7.5710      1.00000
     75      -7.4667      1.00000
     76      -7.1392      1.00000
     77      -6.9323      1.00000
     78      -6.8540      1.00000
     79      -6.8266      1.00000
     80      -6.4294      1.00000
     81      -6.0949      1.00000
     82      -6.0490      1.00000
     83      -5.8887      1.00000
     84      -5.7604      1.00000
     85      -5.7141      1.00000
     86      -5.6418      1.00000
     87      -5.6082      1.00000
     88      -5.4958      1.00000
     89      -5.4387      1.00000
     90      -5.3492      1.00000
     91      -5.3163      1.00000
     92      -5.2526      1.00000
     93      -5.2158      1.00000
     94      -5.1505      1.00000
     95      -5.0551      1.00000
     96      -5.0365      1.00000
     97      -4.9503      1.00000
     98      -4.8534      1.00000
     99      -4.7860      1.00000
    100      -4.7636      1.00000
    101      -4.7095      1.00000
    102      -4.6531      1.00000
    103      -4.5868      1.00000
    104      -4.5114      1.00000
    105      -4.4215      1.00000
    106      -4.2892      1.00000
    107      -4.2178      1.00000
    108      -3.9969      1.00000
    109      -3.9797      1.00000
    110      -3.9610      1.00000
    111      -3.8396      1.00000
    112      -3.7789      1.00000
    113      -3.7037      1.00000
    114      -3.5663      1.00000
    115      -3.4789      1.00000
    116      -3.2200      1.00000
    117      -3.1464      1.00000
    118      -3.1265      1.00000
    119      -3.0788      1.00000
    120      -2.9833      1.00000
    121      -2.8777      1.00000
    122      -2.8180      1.00000
    123      -2.6413      1.00000
    124      -2.5719      1.00000
    125      -2.5219      1.00000
    126      -2.4943      1.00000
    127      -2.4767      1.00000
    128      -2.4159      1.00000
    129      -2.3999      1.00000
    130      -2.3924      1.00000
    131      -2.3755      1.00000
    132      -2.2879      1.00000
    133      -2.2457      1.00000
    134      -2.1419      1.00000
    135      -2.0602      1.00000
    136      -1.9622      1.00000
    137      -1.8467      0.97273
    138      -1.8190      0.02555
    139      -1.2719      0.00000
    140      -1.1824      0.00000
    141      -1.0572      0.00000
    142      -0.9462      0.00000
    143      -0.9209      0.00000
    144      -0.8433      0.00000
    145      -0.5139      0.00000
    146       0.0629      0.00000
    147       0.0930      0.00000
    148       0.1420      0.00000
    149       1.6185      0.00000
    150       1.6366      0.00000
    151       1.7080      0.00000
    152       1.8086      0.00000
    153       1.8658      0.00000
    154       1.9695      0.00000
    155       2.5070      0.00000
    156       2.5532      0.00000
    157       2.8220      0.00000
    158       3.2814      0.00000
    159       3.3535      0.00000
    160       3.4281      0.00000
    161       3.4839      0.00000
    162       3.5511      0.00000
    163       3.8604      0.00000
    164       4.0950      0.00000
    165       4.1798      0.00000
    166       4.3693      0.00000
    167       4.4409      0.00000
    168       4.5947      0.00000
    169       4.6491      0.00000
    170       4.7235      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7689      1.00000
      2     -24.7060      1.00000
      3     -24.6782      1.00000
      4     -24.6192      1.00000
      5     -24.3148      1.00000
      6     -24.2131      1.00000
      7     -23.1945      1.00000
      8     -23.1226      1.00000
      9     -23.0369      1.00000
     10     -23.0046      1.00000
     11     -22.8400      1.00000
     12     -22.7831      1.00000
     13     -22.3390      1.00000
     14     -22.3063      1.00000
     15     -22.2870      1.00000
     16     -22.2611      1.00000
     17     -21.9306      1.00000
     18     -21.8011      1.00000
     19     -18.5348      1.00000
     20     -18.5215      1.00000
     21     -18.5071      1.00000
     22     -17.8894      1.00000
     23     -16.6923      1.00000
     24     -16.6620      1.00000
     25     -16.6288      1.00000
     26     -15.2275      1.00000
     27     -15.2135      1.00000
     28     -15.1863      1.00000
     29     -14.0753      1.00000
     30     -13.9569      1.00000
     31     -13.9381      1.00000
     32     -12.3521      1.00000
     33     -12.3270      1.00000
     34     -12.3034      1.00000
     35     -12.0494      1.00000
     36     -11.8647      1.00000
     37     -11.8101      1.00000
     38     -11.4148      1.00000
     39     -11.2316      1.00000
     40     -11.0685      1.00000
     41     -10.6164      1.00000
     42     -10.4730      1.00000
     43     -10.3835      1.00000
     44     -10.2632      1.00000
     45     -10.1190      1.00000
     46     -10.0757      1.00000
     47      -9.9497      1.00000
     48      -9.8636      1.00000
     49      -9.7719      1.00000
     50      -9.5860      1.00000
     51      -9.3825      1.00000
     52      -9.3170      1.00000
     53      -9.1704      1.00000
     54      -9.0831      1.00000
     55      -9.0320      1.00000
     56      -8.9976      1.00000
     57      -8.8419      1.00000
     58      -8.7804      1.00000
     59      -8.7094      1.00000
     60      -8.6587      1.00000
     61      -8.5498      1.00000
     62      -8.4682      1.00000
     63      -8.3162      1.00000
     64      -8.2206      1.00000
     65      -8.0653      1.00000
     66      -8.0219      1.00000
     67      -7.9471      1.00000
     68      -7.9042      1.00000
     69      -7.7937      1.00000
     70      -7.7347      1.00000
     71      -7.6867      1.00000
     72      -7.5406      1.00000
     73      -7.4588      1.00000
     74      -7.4129      1.00000
     75      -7.2706      1.00000
     76      -7.0542      1.00000
     77      -6.8307      1.00000
     78      -6.7021      1.00000
     79      -6.6463      1.00000
     80      -6.4267      1.00000
     81      -6.1175      1.00000
     82      -6.0696      1.00000
     83      -5.9796      1.00000
     84      -5.7915      1.00000
     85      -5.7645      1.00000
     86      -5.6713      1.00000
     87      -5.6092      1.00000
     88      -5.4878      1.00000
     89      -5.4328      1.00000
     90      -5.3535      1.00000
     91      -5.2921      1.00000
     92      -5.2222      1.00000
     93      -5.1595      1.00000
     94      -5.1048      1.00000
     95      -5.0447      1.00000
     96      -5.0065      1.00000
     97      -4.8826      1.00000
     98      -4.8619      1.00000
     99      -4.8203      1.00000
    100      -4.7634      1.00000
    101      -4.6478      1.00000
    102      -4.6035      1.00000
    103      -4.5502      1.00000
    104      -4.5232      1.00000
    105      -4.4664      1.00000
    106      -4.3049      1.00000
    107      -4.2738      1.00000
    108      -4.0748      1.00000
    109      -4.0130      1.00000
    110      -3.9920      1.00000
    111      -3.8695      1.00000
    112      -3.7360      1.00000
    113      -3.6303      1.00000
    114      -3.5623      1.00000
    115      -3.5244      1.00000
    116      -3.2794      1.00000
    117      -3.1601      1.00000
    118      -3.1197      1.00000
    119      -3.1001      1.00000
    120      -3.0179      1.00000
    121      -2.9093      1.00000
    122      -2.7840      1.00000
    123      -2.7285      1.00000
    124      -2.6682      1.00000
    125      -2.5675      1.00000
    126      -2.5273      1.00000
    127      -2.5087      1.00000
    128      -2.3918      1.00000
    129      -2.3659      1.00000
    130      -2.3452      1.00000
    131      -2.3244      1.00000
    132      -2.3039      1.00000
    133      -2.1765      1.00000
    134      -2.1136      1.00000
    135      -2.0534      1.00000
    136      -1.9704      1.00000
    137      -1.8660      1.00000
    138      -1.8103      0.00071
    139      -1.3235      0.00000
    140      -1.2830      0.00000
    141      -1.0286      0.00000
    142      -0.9422      0.00000
    143      -0.8871      0.00000
    144      -0.8379      0.00000
    145      -0.5170      0.00000
    146      -0.0837      0.00000
    147      -0.0166      0.00000
    148       0.0681      0.00000
    149       1.6744      0.00000
    150       1.7536      0.00000
    151       1.7798      0.00000
    152       1.8522      0.00000
    153       1.9219      0.00000
    154       1.9824      0.00000
    155       2.7382      0.00000
    156       2.8727      0.00000
    157       3.0206      0.00000
    158       3.3930      0.00000
    159       3.5073      0.00000
    160       3.5577      0.00000
    161       3.6049      0.00000
    162       3.6771      0.00000
    163       3.7562      0.00000
    164       3.9762      0.00000
    165       4.1884      0.00000
    166       4.2226      0.00000
    167       4.4362      0.00000
    168       4.4869      0.00000
    169       4.5495      0.00000
    170       4.6336      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7689      1.00000
      2     -24.7061      1.00000
      3     -24.6782      1.00000
      4     -24.6192      1.00000
      5     -24.3148      1.00000
      6     -24.2131      1.00000
      7     -23.1945      1.00000
      8     -23.1227      1.00000
      9     -23.0365      1.00000
     10     -23.0052      1.00000
     11     -22.8399      1.00000
     12     -22.7830      1.00000
     13     -22.3388      1.00000
     14     -22.3073      1.00000
     15     -22.2861      1.00000
     16     -22.2613      1.00000
     17     -21.9306      1.00000
     18     -21.8011      1.00000
     19     -18.5336      1.00000
     20     -18.5251      1.00000
     21     -18.5046      1.00000
     22     -17.8894      1.00000
     23     -16.6916      1.00000
     24     -16.6625      1.00000
     25     -16.6288      1.00000
     26     -15.2491      1.00000
     27     -15.2054      1.00000
     28     -15.1728      1.00000
     29     -14.0771      1.00000
     30     -13.9591      1.00000
     31     -13.9327      1.00000
     32     -12.3521      1.00000
     33     -12.3369      1.00000
     34     -12.2923      1.00000
     35     -12.0375      1.00000
     36     -11.8934      1.00000
     37     -11.7961      1.00000
     38     -11.4786      1.00000
     39     -11.1787      1.00000
     40     -11.0544      1.00000
     41     -10.5710      1.00000
     42     -10.4410      1.00000
     43     -10.3714      1.00000
     44     -10.3189      1.00000
     45     -10.1425      1.00000
     46     -10.0668      1.00000
     47      -9.9962      1.00000
     48      -9.8750      1.00000
     49      -9.7865      1.00000
     50      -9.5160      1.00000
     51      -9.4161      1.00000
     52      -9.3108      1.00000
     53      -9.1904      1.00000
     54      -9.0953      1.00000
     55      -9.0388      1.00000
     56      -8.9308      1.00000
     57      -8.8712      1.00000
     58      -8.7969      1.00000
     59      -8.7327      1.00000
     60      -8.6213      1.00000
     61      -8.5203      1.00000
     62      -8.4688      1.00000
     63      -8.3157      1.00000
     64      -8.2401      1.00000
     65      -8.0494      1.00000
     66      -8.0062      1.00000
     67      -7.9413      1.00000
     68      -7.8916      1.00000
     69      -7.8053      1.00000
     70      -7.7747      1.00000
     71      -7.6742      1.00000
     72      -7.5377      1.00000
     73      -7.4817      1.00000
     74      -7.4068      1.00000
     75      -7.2841      1.00000
     76      -7.0503      1.00000
     77      -6.8185      1.00000
     78      -6.6966      1.00000
     79      -6.6453      1.00000
     80      -6.4265      1.00000
     81      -6.1193      1.00000
     82      -6.0939      1.00000
     83      -5.9602      1.00000
     84      -5.7968      1.00000
     85      -5.7569      1.00000
     86      -5.6864      1.00000
     87      -5.6189      1.00000
     88      -5.4756      1.00000
     89      -5.4588      1.00000
     90      -5.3302      1.00000
     91      -5.2504      1.00000
     92      -5.2284      1.00000
     93      -5.1605      1.00000
     94      -5.1004      1.00000
     95      -5.0629      1.00000
     96      -4.9855      1.00000
     97      -4.9023      1.00000
     98      -4.8765      1.00000
     99      -4.8006      1.00000
    100      -4.7274      1.00000
    101      -4.6482      1.00000
    102      -4.6302      1.00000
    103      -4.5849      1.00000
    104      -4.5203      1.00000
    105      -4.4234      1.00000
    106      -4.3343      1.00000
    107      -4.2788      1.00000
    108      -4.0724      1.00000
    109      -4.0217      1.00000
    110      -3.9979      1.00000
    111      -3.8667      1.00000
    112      -3.7390      1.00000
    113      -3.6376      1.00000
    114      -3.5573      1.00000
    115      -3.5253      1.00000
    116      -3.2756      1.00000
    117      -3.1433      1.00000
    118      -3.1260      1.00000
    119      -3.0896      1.00000
    120      -3.0176      1.00000
    121      -2.9056      1.00000
    122      -2.7885      1.00000
    123      -2.7371      1.00000
    124      -2.6693      1.00000
    125      -2.5674      1.00000
    126      -2.5329      1.00000
    127      -2.5017      1.00000
    128      -2.3942      1.00000
    129      -2.3593      1.00000
    130      -2.3492      1.00000
    131      -2.3236      1.00000
    132      -2.2940      1.00000
    133      -2.1928      1.00000
    134      -2.1017      1.00000
    135      -2.0556      1.00000
    136      -1.9695      1.00000
    137      -1.8742      1.00000
    138      -1.8021      0.00001
    139      -1.3299      0.00000
    140      -1.2889      0.00000
    141      -1.0202      0.00000
    142      -0.9436      0.00000
    143      -0.8809      0.00000
    144      -0.8435      0.00000
    145      -0.5148      0.00000
    146      -0.1021      0.00000
    147      -0.0145      0.00000
    148       0.0842      0.00000
    149       1.6709      0.00000
    150       1.7444      0.00000
    151       1.7803      0.00000
    152       1.8672      0.00000
    153       1.9239      0.00000
    154       1.9757      0.00000
    155       2.6696      0.00000
    156       2.9043      0.00000
    157       3.1782      0.00000
    158       3.3293      0.00000
    159       3.4886      0.00000
    160       3.5459      0.00000
    161       3.6160      0.00000
    162       3.7051      0.00000
    163       3.8007      0.00000
    164       3.8813      0.00000
    165       4.0175      0.00000
    166       4.1690      0.00000
    167       4.3196      0.00000
    168       4.4450      0.00000
    169       4.6253      0.00000
    170       4.7371      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8149      1.00000
      2     -24.6905      1.00000
      3     -24.6681      1.00000
      4     -24.6291      1.00000
      5     -24.3201      1.00000
      6     -24.2150      1.00000
      7     -23.1558      1.00000
      8     -23.0849      1.00000
      9     -23.0265      1.00000
     10     -22.9887      1.00000
     11     -22.8146      1.00000
     12     -22.7642      1.00000
     13     -22.3511      1.00000
     14     -22.3170      1.00000
     15     -22.3007      1.00000
     16     -22.2927      1.00000
     17     -21.9459      1.00000
     18     -21.8195      1.00000
     19     -18.5505      1.00000
     20     -18.5312      1.00000
     21     -18.5105      1.00000
     22     -17.8898      1.00000
     23     -16.6954      1.00000
     24     -16.6615      1.00000
     25     -16.6312      1.00000
     26     -15.2374      1.00000
     27     -15.1890      1.00000
     28     -15.1548      1.00000
     29     -14.1041      1.00000
     30     -13.9864      1.00000
     31     -13.9608      1.00000
     32     -12.3797      1.00000
     33     -12.3421      1.00000
     34     -12.3264      1.00000
     35     -12.0081      1.00000
     36     -11.8970      1.00000
     37     -11.7216      1.00000
     38     -11.4754      1.00000
     39     -11.0977      1.00000
     40     -11.0633      1.00000
     41     -10.5880      1.00000
     42     -10.4701      1.00000
     43     -10.4328      1.00000
     44     -10.3200      1.00000
     45     -10.1376      1.00000
     46      -9.9839      1.00000
     47      -9.9369      1.00000
     48      -9.8767      1.00000
     49      -9.7199      1.00000
     50      -9.5515      1.00000
     51      -9.4335      1.00000
     52      -9.3285      1.00000
     53      -9.2555      1.00000
     54      -9.1501      1.00000
     55      -9.0823      1.00000
     56      -9.0149      1.00000
     57      -8.9640      1.00000
     58      -8.8689      1.00000
     59      -8.6476      1.00000
     60      -8.5109      1.00000
     61      -8.4474      1.00000
     62      -8.3544      1.00000
     63      -8.2150      1.00000
     64      -8.1227      1.00000
     65      -7.9838      1.00000
     66      -7.8938      1.00000
     67      -7.8426      1.00000
     68      -7.7586      1.00000
     69      -7.7158      1.00000
     70      -7.6954      1.00000
     71      -7.6644      1.00000
     72      -7.6192      1.00000
     73      -7.6054      1.00000
     74      -7.5755      1.00000
     75      -7.4682      1.00000
     76      -7.1416      1.00000
     77      -6.9271      1.00000
     78      -6.8506      1.00000
     79      -6.8282      1.00000
     80      -6.4209      1.00000
     81      -6.0900      1.00000
     82      -6.0582      1.00000
     83      -5.8947      1.00000
     84      -5.7536      1.00000
     85      -5.7383      1.00000
     86      -5.6908      1.00000
     87      -5.5620      1.00000
     88      -5.4703      1.00000
     89      -5.4180      1.00000
     90      -5.3827      1.00000
     91      -5.3181      1.00000
     92      -5.2554      1.00000
     93      -5.1963      1.00000
     94      -5.1230      1.00000
     95      -5.0794      1.00000
     96      -5.0133      1.00000
     97      -4.9809      1.00000
     98      -4.8539      1.00000
     99      -4.7839      1.00000
    100      -4.7477      1.00000
    101      -4.6905      1.00000
    102      -4.6440      1.00000
    103      -4.5953      1.00000
    104      -4.5271      1.00000
    105      -4.4324      1.00000
    106      -4.2848      1.00000
    107      -4.2326      1.00000
    108      -4.0227      1.00000
    109      -3.9759      1.00000
    110      -3.9464      1.00000
    111      -3.8417      1.00000
    112      -3.7800      1.00000
    113      -3.7109      1.00000
    114      -3.5608      1.00000
    115      -3.4854      1.00000
    116      -3.2175      1.00000
    117      -3.1459      1.00000
    118      -3.1220      1.00000
    119      -3.0597      1.00000
    120      -2.9732      1.00000
    121      -2.8827      1.00000
    122      -2.8183      1.00000
    123      -2.6693      1.00000
    124      -2.5574      1.00000
    125      -2.5308      1.00000
    126      -2.4880      1.00000
    127      -2.4769      1.00000
    128      -2.4160      1.00000
    129      -2.3990      1.00000
    130      -2.3897      1.00000
    131      -2.3720      1.00000
    132      -2.2826      1.00000
    133      -2.2571      1.00000
    134      -2.1340      1.00000
    135      -2.0587      1.00000
    136      -1.9565      1.00000
    137      -1.8673      1.00000
    138      -1.8055      0.00006
    139      -1.2770      0.00000
    140      -1.1901      0.00000
    141      -1.0611      0.00000
    142      -0.9492      0.00000
    143      -0.9047      0.00000
    144      -0.8444      0.00000
    145      -0.5129      0.00000
    146       0.0416      0.00000
    147       0.0921      0.00000
    148       0.1645      0.00000
    149       1.5799      0.00000
    150       1.6604      0.00000
    151       1.7202      0.00000
    152       1.8171      0.00000
    153       1.8802      0.00000
    154       1.9459      0.00000
    155       2.4341      0.00000
    156       2.6198      0.00000
    157       2.9355      0.00000
    158       3.1675      0.00000
    159       3.3322      0.00000
    160       3.4443      0.00000
    161       3.4818      0.00000
    162       3.5557      0.00000
    163       3.7475      0.00000
    164       4.1553      0.00000
    165       4.2110      0.00000
    166       4.3573      0.00000
    167       4.4827      0.00000
    168       4.5688      0.00000
    169       4.6609      0.00000
    170       4.7844      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8149      1.00000
      2     -24.6905      1.00000
      3     -24.6681      1.00000
      4     -24.6291      1.00000
      5     -24.3201      1.00000
      6     -24.2150      1.00000
      7     -23.1559      1.00000
      8     -23.0848      1.00000
      9     -23.0266      1.00000
     10     -22.9888      1.00000
     11     -22.8146      1.00000
     12     -22.7642      1.00000
     13     -22.3511      1.00000
     14     -22.3169      1.00000
     15     -22.3007      1.00000
     16     -22.2927      1.00000
     17     -21.9459      1.00000
     18     -21.8195      1.00000
     19     -18.5563      1.00000
     20     -18.5263      1.00000
     21     -18.5094      1.00000
     22     -17.8898      1.00000
     23     -16.6963      1.00000
     24     -16.6609      1.00000
     25     -16.6314      1.00000
     26     -15.2464      1.00000
     27     -15.1829      1.00000
     28     -15.1503      1.00000
     29     -14.1064      1.00000
     30     -13.9941      1.00000
     31     -13.9520      1.00000
     32     -12.3766      1.00000
     33     -12.3457      1.00000
     34     -12.3259      1.00000
     35     -12.0066      1.00000
     36     -11.8985      1.00000
     37     -11.7175      1.00000
     38     -11.4759      1.00000
     39     -11.1819      1.00000
     40     -10.9803      1.00000
     41     -10.6032      1.00000
     42     -10.4429      1.00000
     43     -10.3905      1.00000
     44     -10.3286      1.00000
     45     -10.1693      1.00000
     46     -10.0595      1.00000
     47      -9.9140      1.00000
     48      -9.8145      1.00000
     49      -9.7114      1.00000
     50      -9.6002      1.00000
     51      -9.4222      1.00000
     52      -9.3495      1.00000
     53      -9.2537      1.00000
     54      -9.1420      1.00000
     55      -9.1087      1.00000
     56      -9.0170      1.00000
     57      -8.9519      1.00000
     58      -8.8461      1.00000
     59      -8.5732      1.00000
     60      -8.5202      1.00000
     61      -8.4768      1.00000
     62      -8.3766      1.00000
     63      -8.2175      1.00000
     64      -8.1020      1.00000
     65      -7.9823      1.00000
     66      -7.9018      1.00000
     67      -7.8503      1.00000
     68      -7.7859      1.00000
     69      -7.7382      1.00000
     70      -7.6915      1.00000
     71      -7.6698      1.00000
     72      -7.6292      1.00000
     73      -7.6067      1.00000
     74      -7.5714      1.00000
     75      -7.4214      1.00000
     76      -7.1433      1.00000
     77      -6.9215      1.00000
     78      -6.8664      1.00000
     79      -6.8047      1.00000
     80      -6.4146      1.00000
     81      -6.0872      1.00000
     82      -6.0555      1.00000
     83      -5.9124      1.00000
     84      -5.8483      1.00000
     85      -5.7273      1.00000
     86      -5.6131      1.00000
     87      -5.5749      1.00000
     88      -5.4734      1.00000
     89      -5.4014      1.00000
     90      -5.3767      1.00000
     91      -5.3153      1.00000
     92      -5.2834      1.00000
     93      -5.1807      1.00000
     94      -5.1112      1.00000
     95      -5.0683      1.00000
     96      -5.0133      1.00000
     97      -4.9760      1.00000
     98      -4.8430      1.00000
     99      -4.7695      1.00000
    100      -4.7437      1.00000
    101      -4.7049      1.00000
    102      -4.6357      1.00000
    103      -4.5681      1.00000
    104      -4.5327      1.00000
    105      -4.4663      1.00000
    106      -4.3021      1.00000
    107      -4.2888      1.00000
    108      -4.0113      1.00000
    109      -3.9830      1.00000
    110      -3.9414      1.00000
    111      -3.8436      1.00000
    112      -3.7715      1.00000
    113      -3.7067      1.00000
    114      -3.5755      1.00000
    115      -3.4774      1.00000
    116      -3.2126      1.00000
    117      -3.1548      1.00000
    118      -3.1313      1.00000
    119      -3.0631      1.00000
    120      -2.9143      1.00000
    121      -2.8418      1.00000
    122      -2.8042      1.00000
    123      -2.7095      1.00000
    124      -2.5641      1.00000
    125      -2.5208      1.00000
    126      -2.4966      1.00000
    127      -2.4756      1.00000
    128      -2.4230      1.00000
    129      -2.3994      1.00000
    130      -2.3863      1.00000
    131      -2.3701      1.00000
    132      -2.2901      1.00000
    133      -2.2552      1.00000
    134      -2.1428      1.00000
    135      -2.0667      1.00000
    136      -1.9688      1.00000
    137      -1.8560      0.99937
    138      -1.8133      0.00292
    139      -1.2760      0.00000
    140      -1.1891      0.00000
    141      -1.0621      0.00000
    142      -0.9552      0.00000
    143      -0.9157      0.00000
    144      -0.8192      0.00000
    145      -0.5151      0.00000
    146       0.0417      0.00000
    147       0.1131      0.00000
    148       0.1446      0.00000
    149       1.5909      0.00000
    150       1.6773      0.00000
    151       1.7013      0.00000
    152       1.8166      0.00000
    153       1.8479      0.00000
    154       1.9681      0.00000
    155       2.3765      0.00000
    156       2.7806      0.00000
    157       2.9432      0.00000
    158       3.0467      0.00000
    159       3.2920      0.00000
    160       3.3972      0.00000
    161       3.5127      0.00000
    162       3.5519      0.00000
    163       3.7650      0.00000
    164       4.1193      0.00000
    165       4.2836      0.00000
    166       4.3890      0.00000
    167       4.4552      0.00000
    168       4.5441      0.00000
    169       4.7254      0.00000
    170       4.7851      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7689      1.00000
      2     -24.7061      1.00000
      3     -24.6782      1.00000
      4     -24.6192      1.00000
      5     -24.3148      1.00000
      6     -24.2131      1.00000
      7     -23.1945      1.00000
      8     -23.1227      1.00000
      9     -23.0361      1.00000
     10     -23.0055      1.00000
     11     -22.8404      1.00000
     12     -22.7825      1.00000
     13     -22.3389      1.00000
     14     -22.3071      1.00000
     15     -22.2863      1.00000
     16     -22.2613      1.00000
     17     -21.9306      1.00000
     18     -21.8011      1.00000
     19     -18.5366      1.00000
     20     -18.5216      1.00000
     21     -18.5050      1.00000
     22     -17.8894      1.00000
     23     -16.6922      1.00000
     24     -16.6620      1.00000
     25     -16.6289      1.00000
     26     -15.2524      1.00000
     27     -15.2057      1.00000
     28     -15.1674      1.00000
     29     -14.0796      1.00000
     30     -13.9643      1.00000
     31     -13.9280      1.00000
     32     -12.3557      1.00000
     33     -12.3348      1.00000
     34     -12.2898      1.00000
     35     -12.0367      1.00000
     36     -11.8760      1.00000
     37     -11.8139      1.00000
     38     -11.4515      1.00000
     39     -11.2100      1.00000
     40     -11.0663      1.00000
     41     -10.5654      1.00000
     42     -10.4287      1.00000
     43     -10.3502      1.00000
     44     -10.3320      1.00000
     45     -10.1594      1.00000
     46     -10.0584      1.00000
     47      -9.9992      1.00000
     48      -9.8807      1.00000
     49      -9.7566      1.00000
     50      -9.5490      1.00000
     51      -9.3746      1.00000
     52      -9.3452      1.00000
     53      -9.1846      1.00000
     54      -9.1004      1.00000
     55      -9.0526      1.00000
     56      -8.9454      1.00000
     57      -8.8783      1.00000
     58      -8.8013      1.00000
     59      -8.6675      1.00000
     60      -8.5908      1.00000
     61      -8.5450      1.00000
     62      -8.4768      1.00000
     63      -8.3637      1.00000
     64      -8.2370      1.00000
     65      -8.0318      1.00000
     66      -7.9663      1.00000
     67      -7.9355      1.00000
     68      -7.8862      1.00000
     69      -7.8486      1.00000
     70      -7.7903      1.00000
     71      -7.6638      1.00000
     72      -7.5193      1.00000
     73      -7.4779      1.00000
     74      -7.4286      1.00000
     75      -7.2753      1.00000
     76      -7.0538      1.00000
     77      -6.8092      1.00000
     78      -6.7213      1.00000
     79      -6.6167      1.00000
     80      -6.4244      1.00000
     81      -6.1265      1.00000
     82      -6.0901      1.00000
     83      -5.9766      1.00000
     84      -5.9067      1.00000
     85      -5.7108      1.00000
     86      -5.6561      1.00000
     87      -5.6010      1.00000
     88      -5.4982      1.00000
     89      -5.4202      1.00000
     90      -5.3248      1.00000
     91      -5.2587      1.00000
     92      -5.2131      1.00000
     93      -5.1417      1.00000
     94      -5.0975      1.00000
     95      -5.0416      1.00000
     96      -4.9841      1.00000
     97      -4.9004      1.00000
     98      -4.8716      1.00000
     99      -4.8037      1.00000
    100      -4.7425      1.00000
    101      -4.6549      1.00000
    102      -4.6370      1.00000
    103      -4.6040      1.00000
    104      -4.5256      1.00000
    105      -4.4410      1.00000
    106      -4.3160      1.00000
    107      -4.3054      1.00000
    108      -4.0708      1.00000
    109      -4.0258      1.00000
    110      -4.0072      1.00000
    111      -3.8611      1.00000
    112      -3.7284      1.00000
    113      -3.6288      1.00000
    114      -3.5612      1.00000
    115      -3.5179      1.00000
    116      -3.2946      1.00000
    117      -3.1621      1.00000
    118      -3.1200      1.00000
    119      -3.0713      1.00000
    120      -2.9655      1.00000
    121      -2.8660      1.00000
    122      -2.8302      1.00000
    123      -2.7574      1.00000
    124      -2.6566      1.00000
    125      -2.5657      1.00000
    126      -2.5307      1.00000
    127      -2.5122      1.00000
    128      -2.3988      1.00000
    129      -2.3649      1.00000
    130      -2.3488      1.00000
    131      -2.3224      1.00000
    132      -2.2970      1.00000
    133      -2.1843      1.00000
    134      -2.1122      1.00000
    135      -2.0692      1.00000
    136      -1.9572      1.00000
    137      -1.8727      1.00000
    138      -1.8128      0.00216
    139      -1.3276      0.00000
    140      -1.2879      0.00000
    141      -1.0117      0.00000
    142      -0.9567      0.00000
    143      -0.9084      0.00000
    144      -0.8052      0.00000
    145      -0.5181      0.00000
    146      -0.1030      0.00000
    147      -0.0098      0.00000
    148       0.0830      0.00000
    149       1.6862      0.00000
    150       1.7338      0.00000
    151       1.7755      0.00000
    152       1.8521      0.00000
    153       1.9235      0.00000
    154       1.9882      0.00000
    155       2.6729      0.00000
    156       2.9454      0.00000
    157       3.1634      0.00000
    158       3.3147      0.00000
    159       3.4213      0.00000
    160       3.5127      0.00000
    161       3.6018      0.00000
    162       3.6757      0.00000
    163       3.7986      0.00000
    164       3.9038      0.00000
    165       4.1581      0.00000
    166       4.2182      0.00000
    167       4.3464      0.00000
    168       4.4565      0.00000
    169       4.6086      0.00000
    170       4.6721      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7689      1.00000
      2     -24.7060      1.00000
      3     -24.6782      1.00000
      4     -24.6192      1.00000
      5     -24.3148      1.00000
      6     -24.2131      1.00000
      7     -23.1945      1.00000
      8     -23.1227      1.00000
      9     -23.0371      1.00000
     10     -23.0043      1.00000
     11     -22.8407      1.00000
     12     -22.7825      1.00000
     13     -22.3390      1.00000
     14     -22.3064      1.00000
     15     -22.2871      1.00000
     16     -22.2611      1.00000
     17     -21.9306      1.00000
     18     -21.8011      1.00000
     19     -18.5324      1.00000
     20     -18.5230      1.00000
     21     -18.5080      1.00000
     22     -17.8894      1.00000
     23     -16.6916      1.00000
     24     -16.6624      1.00000
     25     -16.6289      1.00000
     26     -15.2377      1.00000
     27     -15.2121      1.00000
     28     -15.1772      1.00000
     29     -14.0723      1.00000
     30     -13.9651      1.00000
     31     -13.9335      1.00000
     32     -12.3586      1.00000
     33     -12.3278      1.00000
     34     -12.2972      1.00000
     35     -12.0485      1.00000
     36     -11.8713      1.00000
     37     -11.7831      1.00000
     38     -11.4504      1.00000
     39     -11.2235      1.00000
     40     -11.0836      1.00000
     41     -10.5899      1.00000
     42     -10.4504      1.00000
     43     -10.3528      1.00000
     44     -10.2650      1.00000
     45     -10.1861      1.00000
     46     -10.0239      1.00000
     47      -9.9529      1.00000
     48      -9.9245      1.00000
     49      -9.7905      1.00000
     50      -9.5250      1.00000
     51      -9.3872      1.00000
     52      -9.3001      1.00000
     53      -9.1673      1.00000
     54      -9.1303      1.00000
     55      -9.0672      1.00000
     56      -8.9445      1.00000
     57      -8.8911      1.00000
     58      -8.8113      1.00000
     59      -8.7081      1.00000
     60      -8.5601      1.00000
     61      -8.5469      1.00000
     62      -8.4625      1.00000
     63      -8.3527      1.00000
     64      -8.2404      1.00000
     65      -8.0640      1.00000
     66      -7.9698      1.00000
     67      -7.9206      1.00000
     68      -7.8731      1.00000
     69      -7.8464      1.00000
     70      -7.7785      1.00000
     71      -7.6698      1.00000
     72      -7.5322      1.00000
     73      -7.4701      1.00000
     74      -7.4290      1.00000
     75      -7.2601      1.00000
     76      -7.0535      1.00000
     77      -6.8321      1.00000
     78      -6.7083      1.00000
     79      -6.6132      1.00000
     80      -6.4404      1.00000
     81      -6.1243      1.00000
     82      -6.0794      1.00000
     83      -5.9996      1.00000
     84      -5.8783      1.00000
     85      -5.7195      1.00000
     86      -5.6743      1.00000
     87      -5.5541      1.00000
     88      -5.5008      1.00000
     89      -5.4087      1.00000
     90      -5.3295      1.00000
     91      -5.2769      1.00000
     92      -5.2123      1.00000
     93      -5.1550      1.00000
     94      -5.1025      1.00000
     95      -5.0496      1.00000
     96      -5.0107      1.00000
     97      -4.9194      1.00000
     98      -4.8996      1.00000
     99      -4.7712      1.00000
    100      -4.7282      1.00000
    101      -4.6488      1.00000
    102      -4.6178      1.00000
    103      -4.5891      1.00000
    104      -4.5023      1.00000
    105      -4.4304      1.00000
    106      -4.3350      1.00000
    107      -4.3089      1.00000
    108      -4.0914      1.00000
    109      -4.0271      1.00000
    110      -3.9901      1.00000
    111      -3.8646      1.00000
    112      -3.7314      1.00000
    113      -3.6225      1.00000
    114      -3.5608      1.00000
    115      -3.5196      1.00000
    116      -3.2673      1.00000
    117      -3.1935      1.00000
    118      -3.1182      1.00000
    119      -3.0751      1.00000
    120      -2.9758      1.00000
    121      -2.8925      1.00000
    122      -2.8080      1.00000
    123      -2.7519      1.00000
    124      -2.6520      1.00000
    125      -2.5695      1.00000
    126      -2.5296      1.00000
    127      -2.5078      1.00000
    128      -2.4048      1.00000
    129      -2.3648      1.00000
    130      -2.3458      1.00000
    131      -2.3192      1.00000
    132      -2.2972      1.00000
    133      -2.1911      1.00000
    134      -2.0999      1.00000
    135      -2.0739      1.00000
    136      -1.9661      1.00000
    137      -1.8762      1.00000
    138      -1.8012      0.00000
    139      -1.3210      0.00000
    140      -1.2829      0.00000
    141      -1.0109      0.00000
    142      -0.9618      0.00000
    143      -0.9136      0.00000
    144      -0.8074      0.00000
    145      -0.5164      0.00000
    146      -0.0989      0.00000
    147      -0.0208      0.00000
    148       0.0875      0.00000
    149       1.6811      0.00000
    150       1.7457      0.00000
    151       1.7787      0.00000
    152       1.8770      0.00000
    153       1.9098      0.00000
    154       1.9690      0.00000
    155       2.6762      0.00000
    156       2.9422      0.00000
    157       3.1299      0.00000
    158       3.2984      0.00000
    159       3.4778      0.00000
    160       3.5293      0.00000
    161       3.5921      0.00000
    162       3.7008      0.00000
    163       3.7866      0.00000
    164       3.9639      0.00000
    165       4.1261      0.00000
    166       4.1975      0.00000
    167       4.3151      0.00000
    168       4.4081      0.00000
    169       4.5889      0.00000
    170       4.7006      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8149      1.00000
      2     -24.6905      1.00000
      3     -24.6681      1.00000
      4     -24.6291      1.00000
      5     -24.3201      1.00000
      6     -24.2150      1.00000
      7     -23.1558      1.00000
      8     -23.0848      1.00000
      9     -23.0274      1.00000
     10     -22.9877      1.00000
     11     -22.8149      1.00000
     12     -22.7642      1.00000
     13     -22.3511      1.00000
     14     -22.3162      1.00000
     15     -22.3018      1.00000
     16     -22.2923      1.00000
     17     -21.9459      1.00000
     18     -21.8195      1.00000
     19     -18.5540      1.00000
     20     -18.5271      1.00000
     21     -18.5111      1.00000
     22     -17.8898      1.00000
     23     -16.6955      1.00000
     24     -16.6615      1.00000
     25     -16.6313      1.00000
     26     -15.2366      1.00000
     27     -15.1833      1.00000
     28     -15.1612      1.00000
     29     -14.0998      1.00000
     30     -13.9954      1.00000
     31     -13.9563      1.00000
     32     -12.3743      1.00000
     33     -12.3524      1.00000
     34     -12.3234      1.00000
     35     -12.0423      1.00000
     36     -11.8259      1.00000
     37     -11.7217      1.00000
     38     -11.5073      1.00000
     39     -11.1576      1.00000
     40     -11.0153      1.00000
     41     -10.6281      1.00000
     42     -10.4719      1.00000
     43     -10.3759      1.00000
     44     -10.2598      1.00000
     45     -10.1660      1.00000
     46     -10.0334      1.00000
     47      -9.9697      1.00000
     48      -9.8152      1.00000
     49      -9.7390      1.00000
     50      -9.5338      1.00000
     51      -9.4339      1.00000
     52      -9.3601      1.00000
     53      -9.2208      1.00000
     54      -9.1304      1.00000
     55      -9.1145      1.00000
     56      -9.0563      1.00000
     57      -8.9468      1.00000
     58      -8.8547      1.00000
     59      -8.6307      1.00000
     60      -8.5283      1.00000
     61      -8.4159      1.00000
     62      -8.3509      1.00000
     63      -8.2447      1.00000
     64      -8.1252      1.00000
     65      -7.9299      1.00000
     66      -7.9200      1.00000
     67      -7.8900      1.00000
     68      -7.7702      1.00000
     69      -7.7151      1.00000
     70      -7.6979      1.00000
     71      -7.6669      1.00000
     72      -7.6346      1.00000
     73      -7.5928      1.00000
     74      -7.5763      1.00000
     75      -7.4262      1.00000
     76      -7.1338      1.00000
     77      -6.9374      1.00000
     78      -6.8621      1.00000
     79      -6.7997      1.00000
     80      -6.4344      1.00000
     81      -6.0769      1.00000
     82      -6.0413      1.00000
     83      -5.9106      1.00000
     84      -5.8444      1.00000
     85      -5.7148      1.00000
     86      -5.6407      1.00000
     87      -5.5767      1.00000
     88      -5.4761      1.00000
     89      -5.3996      1.00000
     90      -5.3584      1.00000
     91      -5.3469      1.00000
     92      -5.2397      1.00000
     93      -5.2129      1.00000
     94      -5.1310      1.00000
     95      -5.0665      1.00000
     96      -5.0171      1.00000
     97      -4.9576      1.00000
     98      -4.8303      1.00000
     99      -4.7916      1.00000
    100      -4.7320      1.00000
    101      -4.7151      1.00000
    102      -4.6361      1.00000
    103      -4.5875      1.00000
    104      -4.5434      1.00000
    105      -4.4123      1.00000
    106      -4.3251      1.00000
    107      -4.2623      1.00000
    108      -4.0184      1.00000
    109      -3.9688      1.00000
    110      -3.9487      1.00000
    111      -3.8460      1.00000
    112      -3.7666      1.00000
    113      -3.7108      1.00000
    114      -3.5677      1.00000
    115      -3.4729      1.00000
    116      -3.2219      1.00000
    117      -3.1759      1.00000
    118      -3.1323      1.00000
    119      -3.0544      1.00000
    120      -2.9284      1.00000
    121      -2.8350      1.00000
    122      -2.8240      1.00000
    123      -2.6857      1.00000
    124      -2.5614      1.00000
    125      -2.5250      1.00000
    126      -2.4900      1.00000
    127      -2.4799      1.00000
    128      -2.4135      1.00000
    129      -2.4010      1.00000
    130      -2.3878      1.00000
    131      -2.3754      1.00000
    132      -2.2934      1.00000
    133      -2.2590      1.00000
    134      -2.1325      1.00000
    135      -2.0679      1.00000
    136      -1.9820      1.00000
    137      -1.8526      0.99640
    138      -1.8056      0.00008
    139      -1.2736      0.00000
    140      -1.1792      0.00000
    141      -1.0482      0.00000
    142      -0.9662      0.00000
    143      -0.9241      0.00000
    144      -0.8257      0.00000
    145      -0.5136      0.00000
    146       0.0496      0.00000
    147       0.0955      0.00000
    148       0.1519      0.00000
    149       1.6084      0.00000
    150       1.6604      0.00000
    151       1.7032      0.00000
    152       1.8236      0.00000
    153       1.8586      0.00000
    154       1.9505      0.00000
    155       2.3747      0.00000
    156       2.7826      0.00000
    157       2.9150      0.00000
    158       3.0669      0.00000
    159       3.3328      0.00000
    160       3.4146      0.00000
    161       3.4907      0.00000
    162       3.5633      0.00000
    163       3.7183      0.00000
    164       4.1301      0.00000
    165       4.2851      0.00000
    166       4.3475      0.00000
    167       4.4851      0.00000
    168       4.5401      0.00000
    169       4.6433      0.00000
    170       4.8384      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
 -9.813   0.099  -0.124   0.013  -0.043 -10.096   0.095  -0.118
  0.099  -9.574  -0.087   0.259   0.183   0.095  -9.868  -0.083
 -0.124  -0.087  -9.141   0.069  -0.284  -0.118  -0.083  -9.455
  0.013   0.259   0.069  -9.187   0.205   0.013   0.247   0.066
 -0.043   0.183  -0.284   0.205  -9.682  -0.041   0.175  -0.271
-10.096   0.095  -0.118   0.013  -0.041 -10.324   0.091  -0.112
  0.095  -9.868  -0.083   0.247   0.175   0.091 -10.107  -0.079
 -0.118  -0.083  -9.455   0.066  -0.271  -0.112  -0.079  -9.713
  0.013   0.247   0.066  -9.498   0.196   0.013   0.236   0.063
 -0.041   0.175  -0.271   0.196  -9.971  -0.039   0.167  -0.259
 -0.053   0.024  -0.073  -0.044  -0.066  -0.051   0.023  -0.072
 -0.092   0.042  -0.128  -0.076  -0.115  -0.090   0.040  -0.125
 -0.008   0.007  -0.008  -0.001  -0.015  -0.008   0.007  -0.008
 -0.001   0.008  -0.001  -0.004  -0.004  -0.001   0.008  -0.001
  0.007  -0.001   0.000  -0.001   0.004   0.007  -0.001   0.000
 -0.012   0.012  -0.013  -0.001  -0.024  -0.012   0.012  -0.013
 -0.001   0.016   0.001  -0.006  -0.005  -0.001   0.016   0.001
  0.014  -0.001   0.002   0.002   0.003   0.014  -0.001   0.002
 pseudopotential strength for first ion, spin component:           2
 -8.118   0.093  -0.129  -0.121   0.011  -8.481   0.089  -0.124
  0.093  -8.089   0.004   0.011   0.009   0.089  -8.454   0.004
 -0.129   0.004  -8.007   0.027  -0.097  -0.124   0.004  -8.376
 -0.121   0.011   0.027  -7.871   0.008  -0.116   0.010   0.026
  0.011   0.009  -0.097   0.008  -8.205   0.010   0.009  -0.093
 -8.481   0.089  -0.124  -0.116   0.010  -8.786   0.085  -0.119
  0.089  -8.454   0.004   0.010   0.009   0.085  -8.761   0.004
 -0.124   0.004  -8.376   0.026  -0.093  -0.119   0.004  -8.687
 -0.116   0.010   0.026  -8.245   0.007  -0.112   0.010   0.025
  0.010   0.009  -0.093   0.007  -8.565   0.010   0.008  -0.089
 -0.011   0.007  -0.017  -0.012  -0.015  -0.010   0.007  -0.016
 -0.018   0.012  -0.028  -0.020  -0.024  -0.017   0.011  -0.026
  0.011  -0.017   0.009   0.002   0.020   0.010  -0.016   0.008
  0.002  -0.015  -0.010   0.002   0.004   0.002  -0.015  -0.009
 -0.011   0.002  -0.007  -0.009   0.003  -0.010   0.002  -0.007
  0.014  -0.021   0.011   0.003   0.024   0.013  -0.019   0.010
  0.003  -0.017  -0.010   0.001   0.005   0.002  -0.016  -0.010
 -0.011   0.003  -0.008  -0.010   0.001  -0.011   0.002  -0.007
 total augmentation occupancy for first ion, spin component:           1
  8.475  -0.586   0.859  -0.867   2.105  -6.838   0.700  -0.932   1.012  -2.315   0.905  -0.076   0.790   0.368   0.132  -0.099
 -0.586   5.955  -0.535  -0.375  -0.787   0.699  -3.981   0.478   0.747   1.106   0.047  -0.002  -0.693  -0.113   0.356   0.076
  0.859  -0.535   5.811  -0.176   1.211  -0.998   0.493  -3.412   0.190  -1.570   1.379  -0.157   0.397   0.230  -0.574  -0.045
 -0.867  -0.375  -0.176   6.473  -0.491   0.975   0.721   0.161  -4.199   0.692   0.997  -0.128   0.367  -0.473  -0.017  -0.068
  2.105  -0.787   1.211  -0.491   7.061  -2.304   1.112  -1.565   0.738  -5.184   0.881  -0.083   0.809   0.352  -0.314  -0.092
 -6.838   0.699  -0.998   0.975  -2.304   6.742  -0.801   1.079  -1.033   2.475  -1.022   0.123  -0.868  -0.384  -0.064   0.127
  0.700  -3.981   0.493   0.721   1.112  -0.801   3.683  -0.488  -0.941  -1.318   0.041   0.007   0.772   0.161  -0.364  -0.109
 -0.932   0.478  -3.412   0.161  -1.565   1.079  -0.488   2.888  -0.164   1.810  -1.395   0.219  -0.455  -0.208   0.567   0.063
  1.012   0.747   0.190  -4.199   0.738  -1.033  -0.941  -0.164   3.691  -0.814  -0.928   0.163  -0.360   0.435   0.046   0.076
 -2.315   1.106  -1.570   0.692  -5.184   2.475  -1.318   1.810  -0.814   4.979  -1.002   0.124  -0.929  -0.379   0.327   0.132
  0.905   0.047   1.379   0.997   0.881  -1.022   0.041  -1.395  -0.928  -1.002   2.370  -0.465   0.288   0.136  -0.107  -0.059
 -0.076  -0.002  -0.157  -0.128  -0.083   0.123   0.007   0.219   0.163   0.124  -0.465   0.136  -0.052  -0.022   0.014   0.022
  0.790  -0.693   0.397   0.367   0.809  -0.868   0.772  -0.455  -0.360  -0.929   0.288  -0.052   0.531  -0.016  -0.088  -0.088
  0.368  -0.113   0.230  -0.473   0.352  -0.384   0.161  -0.208   0.435  -0.379   0.136  -0.022  -0.016   0.247  -0.077   0.003
  0.132   0.356  -0.574  -0.017  -0.314  -0.064  -0.364   0.567   0.046   0.327  -0.107   0.014  -0.088  -0.077   0.384   0.014
 -0.099   0.076  -0.045  -0.068  -0.092   0.127  -0.109   0.063   0.076   0.132  -0.059   0.022  -0.088   0.003   0.014   0.023
 -0.059  -0.021  -0.056   0.068  -0.050   0.068  -0.002   0.048  -0.075   0.060  -0.028   0.008   0.004  -0.038   0.015   0.000
 -0.043  -0.060   0.069  -0.018   0.061   0.029   0.068  -0.089   0.005  -0.061   0.018  -0.007   0.014   0.015  -0.064  -0.005
 total augmentation occupancy for first ion, spin component:           2
  6.165  -0.321   0.464  -0.856   0.826  -4.282   0.264  -0.441   0.570  -0.673   0.225   0.109   0.296   0.131  -0.065   0.027
 -0.321   3.963   0.412  -1.548  -0.986   0.261  -2.623  -0.237   1.027   0.661  -0.152  -0.021  -0.267  -0.100   0.064  -0.026
  0.464   0.412   1.625  -0.615   1.454  -0.364  -0.255  -1.046   0.447  -1.030   0.101   0.056   0.114   0.026  -0.030   0.012
 -0.856  -1.548  -0.615   2.648  -1.360   0.619   1.050   0.482  -1.717   0.963  -0.046  -0.011  -0.018  -0.036  -0.021  -0.000
  0.826  -0.986   1.454  -1.360   4.567  -0.680   0.656  -1.041   0.904  -3.146   0.250   0.094   0.356   0.143  -0.075   0.035
 -4.282   0.261  -0.364   0.619  -0.680   2.890  -0.210   0.328  -0.421   0.550  -0.156  -0.081  -0.217  -0.098   0.040  -0.018
  0.264  -2.623  -0.255   1.050   0.656  -0.210   1.644   0.140  -0.684  -0.437   0.107   0.009   0.182   0.060  -0.047   0.016
 -0.441  -0.237  -1.046   0.482  -1.041   0.328   0.140   0.603  -0.342   0.728  -0.068  -0.050  -0.084  -0.031   0.020  -0.006
  0.570   1.027   0.447  -1.717   0.904  -0.421  -0.684  -0.342   1.045  -0.639   0.033  -0.001   0.011   0.026   0.009   0.001
 -0.673   0.661  -1.030   0.963  -3.146   0.550  -0.437   0.728  -0.639   2.080  -0.172  -0.068  -0.248  -0.103   0.058  -0.021
  0.225  -0.152   0.101  -0.046   0.250  -0.156   0.107  -0.068   0.033  -0.172  -0.138   0.067   0.036   0.006  -0.007  -0.002
  0.109  -0.021   0.056  -0.011   0.094  -0.081   0.009  -0.050  -0.001  -0.068   0.067  -0.012   0.009   0.006  -0.002   0.002
  0.296  -0.267   0.114  -0.018   0.356  -0.217   0.182  -0.084   0.011  -0.248   0.036   0.009   0.050   0.024  -0.014   0.005
  0.131  -0.100   0.026  -0.036   0.143  -0.098   0.060  -0.031   0.026  -0.103   0.006   0.006   0.024   0.000  -0.003  -0.001
 -0.065   0.064  -0.030  -0.021  -0.075   0.040  -0.047   0.020   0.009   0.058  -0.007  -0.002  -0.014  -0.003  -0.008  -0.000
  0.027  -0.026   0.012  -0.000   0.035  -0.018   0.016  -0.006   0.001  -0.021  -0.002   0.002   0.005  -0.001  -0.000   0.000
  0.002  -0.019  -0.005   0.003   0.004  -0.002   0.010   0.003   0.001  -0.002  -0.000  -0.000  -0.001   0.003  -0.001   0.001
 -0.015   0.008  -0.008  -0.004  -0.001   0.007  -0.006   0.006   0.002   0.001   0.001  -0.001  -0.000  -0.001   0.005  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.436   0.561   8.222   9.219
  2        0.366   0.441   8.322   9.129
  3        0.402   0.479   8.319   9.201
  4        0.364   0.433   8.324   9.121
  5        0.327   0.395   8.192   8.915
  6        0.372   0.446   8.331   9.149
  7        0.638   0.049   0.000   0.687
  8        0.639   0.048   0.000   0.687
  9        0.636   0.049   0.000   0.684
 10        0.637   0.048   0.000   0.685
 11        0.639   0.048   0.000   0.687
 12        0.638   0.048   0.000   0.687
 13        0.864   1.787   0.000   2.651
 14        0.864   1.774   0.000   2.638
 15        0.863   1.788   0.000   2.650
 16        0.864   1.781   0.000   2.645
 17        0.859   1.760   0.000   2.620
 18        0.863   1.784   0.000   2.647
 19        0.856   1.729   0.000   2.585
 20        0.853   1.720   0.000   2.573
 21        0.858   1.725   0.000   2.583
 22        0.852   1.726   0.000   2.578
 23        0.853   1.718   0.000   2.571
 24        0.852   1.719   0.000   2.572
 25        0.877   1.780   0.000   2.657
 26        0.874   1.775   0.000   2.648
 27        0.876   1.774   0.000   2.650
 28        0.874   1.769   0.000   2.643
 29        0.875   1.778   0.000   2.653
 30        0.873   1.771   0.000   2.644
 31        0.862   1.703   0.000   2.565
 32        0.863   1.708   0.000   2.571
 33        0.860   1.705   0.000   2.566
 34        0.862   1.707   0.000   2.569
 35        0.860   1.693   0.000   2.553
 36        0.862   1.704   0.000   2.566
 37        1.575   3.557   0.000   5.132
 38        1.573   3.569   0.000   5.141
 39        1.565   3.560   0.000   5.124
 40        1.572   3.564   0.000   5.137
 41        1.573   3.564   0.000   5.137
 42        1.572   3.565   0.000   5.138
 43        1.572   3.552   0.000   5.124
 44        1.573   3.553   0.000   5.126
 45        1.569   3.581   0.000   5.150
 46        1.573   3.556   0.000   5.129
 47        1.574   3.537   0.000   5.111
 48        1.572   3.551   0.000   5.123
 49        1.559   3.536   0.000   5.095
 50        1.558   3.506   0.000   5.064
 51        1.571   3.509   0.000   5.080
 52        1.559   3.501   0.000   5.060
 53        1.559   3.520   0.000   5.079
 54        1.557   3.505   0.000   5.062
 55        1.599   3.218   0.000   4.817
------------------------------------------------
tot       56.636 111.930  49.710 218.276
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.015   0.047   1.581   1.643
  2        0.015   0.002   0.209   0.226
  3        0.001  -0.000   0.100   0.100
  4        0.009   0.001   0.013   0.023
  5       -0.016  -0.007  -1.376  -1.399
  6        0.010   0.001   0.031   0.042
  7       -0.000   0.000   0.000  -0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000  -0.002   0.000  -0.002
 14       -0.000   0.000   0.000  -0.000
 15        0.000   0.009   0.000   0.010
 16       -0.000  -0.004   0.000  -0.005
 17        0.000  -0.000   0.000  -0.000
 18       -0.000  -0.003   0.000  -0.004
 19       -0.001  -0.003   0.000  -0.004
 20        0.000   0.004   0.000   0.004
 21       -0.000  -0.000   0.000  -0.001
 22        0.001   0.019   0.000   0.020
 23       -0.000  -0.005   0.000  -0.006
 24        0.000   0.002   0.000   0.002
 25        0.001   0.007   0.000   0.008
 26       -0.000  -0.001   0.000  -0.001
 27       -0.000  -0.003   0.000  -0.004
 28        0.001   0.016   0.000   0.017
 29       -0.001  -0.002   0.000  -0.003
 30       -0.000  -0.004   0.000  -0.005
 31        0.001   0.001   0.000   0.001
 32        0.000  -0.000   0.000  -0.000
 33        0.001  -0.001   0.000   0.000
 34       -0.000  -0.001   0.000  -0.001
 35       -0.000  -0.000   0.000  -0.001
 36       -0.000  -0.001   0.000  -0.001
 37        0.006   0.077   0.000   0.083
 38        0.001   0.012   0.000   0.013
 39       -0.006  -0.054   0.000  -0.060
 40        0.001   0.016   0.000   0.017
 41       -0.004  -0.038   0.000  -0.041
 42        0.001   0.017   0.000   0.018
 43       -0.002  -0.038   0.000  -0.040
 44       -0.000   0.013   0.000   0.013
 45        0.008   0.046   0.000   0.054
 46       -0.000   0.018   0.000   0.018
 47       -0.001  -0.004   0.000  -0.005
 48       -0.000   0.018   0.000   0.018
 49        0.000   0.059   0.000   0.059
 50       -0.001  -0.006   0.000  -0.007
 51        0.001   0.047   0.000   0.047
 52       -0.001  -0.014   0.000  -0.016
 53       -0.006  -0.050   0.000  -0.056
 54       -0.002  -0.024   0.000  -0.026
 55        0.011   0.917   0.000   0.928
------------------------------------------------
tot        0.038   1.082   0.557   1.677
 
    FORLOC:  cpu time    0.0145: real time    0.0145
    FORNL :  cpu time    3.5871: real time    3.5898
    STRESS:  cpu time    4.2162: real time    4.2200
    FORCOR:  cpu time    0.1135: real time    0.1142
    OFIELD:  cpu time    0.0010: real time    0.0032

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

         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)   -4.68341

 E6    (eV) :    -3.1789
 E8    (eV) :    -1.5045
 % E8        : 32.12
    FORVDW:  cpu time    0.2252: real time    0.4200

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   280.83439   280.83439   280.83439
  Ewald   23160.82489 -3819.35703 -4912.67938  -224.90895  -942.39538  -423.59385
  Hartree 27176.57653  2440.08897  1752.66519  -147.59625  -931.11059  -256.97067
  E(xc)   -1271.61288 -1276.94392 -1278.92696    -0.36986     0.02103    -0.77620
  Local  -54359.40611 -2710.26105  -989.13256   364.93390  1869.94738   653.82877
  n-local  -612.88476  -603.44642  -605.39136    -0.18498     1.32733    -0.23921
  augment  1165.18846  1174.90732  1202.80730     4.53088     2.66933    11.57560
  Kinetic  4456.47592  4511.01242  4550.10466     5.89289    -0.90436    16.87781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.36583     0.21348     0.20404    -0.20422    -0.01935    -0.42909
  -------------------------------------------------------------------------------------
  Total      -4.36940    -2.95182     0.48531     2.09341    -0.46461     0.27317
  in kB      -5.68256    -3.83895     0.63117     2.72255    -0.60424     0.35527
  external pressure =       -2.96 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
     6.415600000  0.000000000  0.000000000     0.155870067  0.023623500  0.038432136
    -2.258189683 14.899747158  0.000000000     0.000000000  0.067115233  0.038237472
    -2.064824659 -7.342443655 12.887615006     0.000000000  0.000000000  0.077593876

  length of vectors
     6.415600000 15.069900000 14.975500000     0.162266992  0.077243503  0.077593876


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.961E+01 -.528E+03 -.230E+03   0.831E+01 0.531E+03 0.233E+03   0.155E+01 -.354E+01 -.240E+01
   -.166E+01 0.536E+03 0.172E+03   0.352E+00 -.535E+03 -.172E+03   0.128E+01 -.337E+00 0.763E+00
   -.324E+02 0.174E+03 0.513E+03   0.344E+02 -.173E+03 -.513E+03   -.208E+01 -.799E+00 0.107E+01
   -.706E+01 -.171E+03 -.583E+03   0.611E+01 0.171E+03 0.583E+03   0.887E+00 0.672E+00 -.197E+00
   0.515E+02 0.431E+03 -.366E+03   -.505E+02 -.430E+03 0.364E+03   -.828E+00 -.141E+01 0.182E+01
   -.864E+01 -.423E+03 0.398E+03   0.751E+01 0.423E+03 -.397E+03   0.112E+01 -.726E+00 -.513E+00
   -.495E+02 -.504E+02 -.139E+01   0.551E+02 0.523E+02 0.642E+00   -.563E+01 -.186E+01 0.752E+00
   0.495E+02 0.631E+02 0.296E+01   -.551E+02 -.649E+02 -.227E+01   0.562E+01 0.181E+01 -.690E+00
   0.473E+02 -.344E+02 -.511E+02   -.528E+02 0.360E+02 0.529E+02   0.549E+01 -.159E+01 -.180E+01
   -.511E+02 0.383E+02 0.619E+02   0.567E+02 -.398E+02 -.633E+02   -.558E+01 0.157E+01 0.141E+01
   -.493E+02 0.279E+02 -.510E+02   0.549E+02 -.282E+02 0.530E+02   -.563E+01 0.199E+00 -.197E+01
   0.485E+02 -.305E+02 0.500E+02   -.541E+02 0.307E+02 -.520E+02   0.562E+01 -.259E+00 0.197E+01
   -.239E+02 -.118E+02 0.106E+03   0.232E+02 0.125E+02 -.106E+03   0.688E+00 -.700E+00 0.729E+00
   0.256E+02 0.743E+02 -.101E+03   -.252E+02 -.748E+02 0.101E+03   -.362E+00 0.541E+00 -.436E-01
   0.288E+02 -.754E+02 0.797E+02   -.284E+02 0.760E+02 -.799E+02   -.462E+00 -.657E+00 0.152E+00
   -.222E+02 0.107E+03 0.262E+01   0.216E+02 -.108E+03 -.279E+01   0.593E+00 0.915E+00 0.178E+00
   0.264E+02 0.647E+02 0.724E+02   -.260E+02 -.645E+02 -.730E+02   -.461E+00 -.131E+00 0.597E+00
   -.241E+02 -.839E+02 -.840E+02   0.234E+02 0.842E+02 0.849E+02   0.671E+00 -.294E+00 -.948E+00
   -.200E+00 -.682E+01 -.170E+03   -.160E+01 0.586E+01 0.175E+03   0.180E+01 0.968E+00 -.487E+01
   -.980E+01 0.856E+02 0.172E+03   0.117E+02 -.849E+02 -.177E+03   -.190E+01 -.695E+00 0.531E+01
   0.558E+01 -.732E+02 0.196E+03   -.735E+01 0.780E+02 -.197E+03   0.173E+01 -.486E+01 0.703E+00
   -.108E+02 0.105E+03 -.129E+03   0.127E+02 -.110E+03 0.131E+03   -.187E+01 0.521E+01 -.175E+01
   0.195E+02 0.173E+03 0.233E+02   -.214E+02 -.177E+03 -.264E+02   0.194E+01 0.383E+01 0.311E+01
   -.746E+01 -.190E+03 -.260E+02   0.938E+01 0.194E+03 0.291E+02   -.192E+01 -.432E+01 -.316E+01
   -.929E+02 -.803E+02 -.176E+02   0.951E+02 0.815E+02 0.168E+02   -.218E+01 -.124E+01 0.793E+00
   0.883E+02 0.142E+03 0.193E+02   -.904E+02 -.143E+03 -.191E+02   0.219E+01 0.122E+01 -.212E+00
   0.859E+02 -.457E+02 -.910E+02   -.882E+02 0.466E+02 0.922E+02   0.236E+01 -.925E+00 -.119E+01
   -.886E+02 0.760E+02 0.156E+03   0.910E+02 -.771E+02 -.157E+03   -.241E+01 0.103E+01 0.623E+00
   -.847E+02 0.651E+02 -.959E+02   0.868E+02 -.650E+02 0.973E+02   -.215E+01 -.494E-01 -.143E+01
   0.851E+02 -.788E+02 0.898E+02   -.873E+02 0.792E+02 -.911E+02   0.221E+01 -.388E+00 0.123E+01
   -.376E+02 0.639E+02 -.213E+03   0.412E+02 -.642E+02 0.217E+03   -.367E+01 0.313E+00 -.386E+01
   0.419E+02 -.144E+02 0.226E+03   -.461E+02 0.149E+02 -.231E+03   0.423E+01 -.508E+00 0.437E+01
   -.285E+02 -.162E+03 0.118E+03   0.323E+02 0.166E+03 -.121E+03   -.381E+01 -.422E+01 0.261E+01
   0.395E+02 0.197E+03 -.826E+02   -.437E+02 -.201E+03 0.840E+02   0.426E+01 0.407E+01 -.140E+01
   -.483E+02 0.172E+03 0.125E+03   0.523E+02 -.175E+03 -.127E+03   -.399E+01 0.296E+01 0.200E+01
   0.403E+02 -.193E+03 -.136E+03   -.445E+02 0.196E+03 0.139E+03   0.416E+01 -.356E+01 -.268E+01
   0.768E+02 -.184E+03 -.954E+02   -.806E+02 0.206E+03 0.594E+02   0.384E+01 -.222E+02 0.360E+02
   -.983E+02 0.264E+03 0.184E+03   0.106E+03 -.285E+03 -.150E+03   -.800E+01 0.208E+02 -.336E+02
   0.881E+02 -.339E+02 0.220E+03   -.892E+02 0.600E+00 -.216E+03   0.115E+01 0.331E+02 -.393E+01
   -.102E+03 0.216E+01 -.332E+03   0.110E+03 0.376E+02 0.335E+03   -.742E+01 -.397E+02 -.339E+01
   0.989E+02 0.237E+03 -.140E+03   -.106E+03 -.216E+03 0.176E+03   0.718E+01 -.217E+02 -.362E+02
   -.102E+03 -.292E+03 0.133E+03   0.109E+03 0.273E+03 -.168E+03   -.764E+01 0.186E+02 0.344E+02
   0.556E+02 0.386E+03 -.347E+03   -.856E+02 -.414E+03 0.360E+03   0.298E+02 0.276E+02 -.126E+02
   -.422E+02 -.305E+03 0.376E+03   0.726E+02 0.330E+03 -.394E+03   -.303E+02 -.253E+02 0.175E+02
   0.601E+02 -.359E+03 0.238E+02   -.949E+02 0.383E+03 -.155E+02   0.348E+02 -.238E+02 -.822E+01
   -.462E+02 0.467E+03 0.887E+02   0.772E+02 -.494E+03 -.101E+03   -.309E+02 0.267E+02 0.126E+02
   0.290E+02 0.160E+03 0.457E+03   -.582E+02 -.163E+03 -.488E+03   0.291E+02 0.309E+01 0.315E+02
   -.456E+02 -.187E+03 -.464E+03   0.767E+02 0.190E+03 0.494E+03   -.310E+02 -.233E+01 -.299E+02
   -.112E+03 -.161E+03 -.231E+03   0.131E+03 0.173E+03 0.205E+03   -.192E+02 -.124E+02 0.261E+02
   0.938E+02 0.289E+03 0.278E+03   -.116E+03 -.303E+03 -.255E+03   0.218E+02 0.146E+02 -.225E+02
   -.169E+03 0.205E+01 0.466E+03   0.198E+03 -.309E+02 -.471E+03   -.296E+02 0.288E+02 0.513E+01
   0.959E+02 0.713E+02 -.394E+03   -.118E+03 -.443E+02 0.398E+03   0.217E+02 -.269E+02 -.438E+01
   -.769E+02 0.387E+03 -.131E+03   0.957E+02 -.375E+03 0.158E+03   -.188E+02 -.119E+02 -.274E+02
   0.967E+02 -.387E+03 0.987E+02   -.119E+03 0.375E+03 -.122E+03   0.221E+02 0.119E+02 0.231E+02
   0.103E+03 -.672E+03 -.346E+03   -.111E+03 0.692E+03 0.351E+03   0.762E+01 -.200E+02 -.529E+01
 -----------------------------------------------------------------------------------------------
   0.416E+00 0.287E+02 0.587E-01   -.426E-13 -.796E-12 0.227E-12   -.395E+00 -.287E+02 -.381E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.16970      5.66160      2.97786         0.012858      0.009768      0.011122
     -2.08734      2.57666     10.53352         0.002874     -0.003202      0.012125
      2.08036      3.33777      0.87891        -0.008153     -0.000696     -0.011028
      0.03533      4.16897     11.98366        -0.001148     -0.007035      0.005689
     -0.04248      3.04101      2.99044        -0.003689      0.010006     -0.005077
      2.16800      4.63473      9.85828         0.004433     -0.009630      0.008151
      0.20183      4.48759      6.21548         0.004854     -0.000742      0.004869
      1.93426      2.98488      6.79229         0.000238      0.005352     -0.000120
     -0.23904      8.04628      0.61161         0.005963      0.002251      0.009402
      2.27535     -0.62859     12.15660        -0.013931     -0.004921     -0.014011
      2.35347     -0.10226      0.76842         0.000686     -0.001592      0.001177
     -0.21643      7.66928     12.03573         0.005600     -0.002889      0.003314
     -1.27805      3.82381      7.62462         0.003282     -0.000848     -0.004221
      3.41034      3.66791      5.39067         0.000251      0.009703      0.002544
      1.17343      6.43753      0.51535         0.000246     -0.003953     -0.005495
      0.84397      0.96755     12.20868        -0.006149     -0.004650      0.002151
      5.56729      1.03238      0.42588         0.000459      0.001871      0.004946
     -3.43627      6.53258     12.39038        -0.005661     -0.001461      0.003944
     -1.65034      4.08649      5.22057         0.000444      0.009045     -0.000114
      3.78579      3.40587      7.79872         0.001865      0.000440      0.000538
      2.47399      6.01137      0.09144        -0.019032     -0.012990     -0.019848
     -0.49273      1.35475     12.54574         0.005408     -0.001920     -0.003184
      0.50877      0.97674      0.87739        -0.003914      0.002336      0.000180
      1.63276      6.58688     11.93058         0.002569     -0.001935      0.001381
     -0.82443      4.15564      6.34980         0.001851     -0.001445      0.004676
      2.96340      3.31121      6.66221         0.007631      0.004378     -0.012016
      0.75758      7.75168      0.29083        -0.009030     -0.003550      0.010697
      1.25815     -0.34175     12.41402         0.002725     -0.003503     -0.013871
      1.32669     -0.06568      0.41379         0.002895     -0.002027      0.005518
      0.80971      7.62807     12.39326        -0.006643     -0.003225      0.001136
      2.43239      3.70433      4.26765         0.006756      0.015666     -0.009533
     -0.29583      3.85469      8.72314         0.001587     -0.006114      0.005301
      0.24205      5.55075      1.22197        -0.006712      0.002521      0.001512
      1.83746      1.94894     11.73120         0.002791      0.002918      0.002982
      4.55688      2.01079      0.95059        -0.001398      0.002341      0.002548
     -2.45136      5.55877     11.87395        -0.002891     -0.005593     -0.000860
      2.62702      4.47509      3.26955         0.007620      0.010998      0.003009
     -0.48278      3.17468      9.79614         0.003795     -0.005707     -0.000506
      0.53997      4.28694      1.37245         0.010231     -0.007985     -0.002116
      1.63599      3.21194     11.84210         0.003231     -0.000074      0.008691
      4.71792      2.60669      2.06530         0.002897     -0.003645     -0.010430
     -2.65187      4.96327     10.75143        -0.000717     -0.001628      0.013820
      1.37322      2.99129      4.35416         0.002105      0.008602     -0.001128
      0.79190      4.50857      8.56490        -0.001839     -0.001645      0.004932
     -0.84637      6.01956      1.65014        -0.009361     -0.007740     -0.003143
      2.94500      1.51410     11.26172         0.002053      0.003115      0.004862
      3.47721      2.16857      0.26948         0.000128     -0.005861      0.000053
     -1.35775      5.36718     12.50749         0.004326     -0.002195     -0.000836
     -1.12691      4.43399      4.03358         0.001523      0.014045      0.002679
      3.22491      3.13922      9.00312         0.006055     -0.001382      0.005879
      2.96470      4.79487      0.19496        -0.012942     -0.007215     -0.026651
     -1.03639      2.56228     12.25859         0.002098     -0.003167      0.003858
      1.07951      1.86630      1.71920        -0.000459      0.000354     -0.004148
      1.07679      5.66218     11.10243        -0.002779     -0.007898     -0.001491
      3.57053      7.17649      3.35058        -0.007878      0.024355     -0.003858
 -----------------------------------------------------------------------------------
    total drift:                                0.021243     -0.018210      0.020639


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -398.71216386 eV

  energy  without entropy=     -398.71202759  energy(sigma->0) =     -398.71209573
 


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


    POTLOK:  cpu time    0.1651: real time    0.1661


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


 stress matrix after NEB project (eV)
     -4.36940      2.09341      0.27317
      2.09341     -2.95182     -0.46461
      0.27317     -0.46461      0.48531
  FORCES: max atom, RMS     0.030493    0.011873
  FORCE total and by dimension    0.088053    0.026651
  Stress total and by dimension    6.114421    4.369403
 writing wavefunctions
     LOOP+:  cpu time   36.6052: real time   36.9739
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.436   0.561   8.222   9.219
  2        0.366   0.441   8.322   9.129
  3        0.402   0.479   8.319   9.201
  4        0.364   0.433   8.324   9.121
  5        0.327   0.395   8.192   8.915
  6        0.372   0.446   8.331   9.149
  7        0.638   0.049   0.000   0.687
  8        0.639   0.048   0.000   0.687
  9        0.636   0.049   0.000   0.684
 10        0.637   0.048   0.000   0.685
 11        0.639   0.048   0.000   0.687
 12        0.638   0.048   0.000   0.687
 13        0.864   1.787   0.000   2.651
 14        0.864   1.774   0.000   2.638
 15        0.863   1.788   0.000   2.650
 16        0.864   1.781   0.000   2.645
 17        0.859   1.760   0.000   2.620
 18        0.863   1.784   0.000   2.647
 19        0.856   1.729   0.000   2.585
 20        0.853   1.720   0.000   2.573
 21        0.858   1.725   0.000   2.583
 22        0.852   1.726   0.000   2.578
 23        0.853   1.718   0.000   2.571
 24        0.852   1.719   0.000   2.572
 25        0.877   1.780   0.000   2.657
 26        0.874   1.775   0.000   2.648
 27        0.876   1.774   0.000   2.650
 28        0.874   1.769   0.000   2.643
 29        0.875   1.778   0.000   2.653
 30        0.873   1.771   0.000   2.644
 31        0.862   1.703   0.000   2.565
 32        0.863   1.708   0.000   2.571
 33        0.860   1.705   0.000   2.566
 34        0.862   1.707   0.000   2.569
 35        0.860   1.693   0.000   2.553
 36        0.862   1.704   0.000   2.566
 37        1.575   3.557   0.000   5.132
 38        1.573   3.569   0.000   5.141
 39        1.565   3.560   0.000   5.124
 40        1.572   3.564   0.000   5.137
 41        1.573   3.564   0.000   5.137
 42        1.572   3.565   0.000   5.138
 43        1.572   3.552   0.000   5.124
 44        1.573   3.553   0.000   5.126
 45        1.569   3.581   0.000   5.150
 46        1.573   3.556   0.000   5.129
 47        1.574   3.537   0.000   5.111
 48        1.572   3.551   0.000   5.123
 49        1.559   3.536   0.000   5.095
 50        1.558   3.506   0.000   5.064
 51        1.571   3.509   0.000   5.080
 52        1.559   3.501   0.000   5.060
 53        1.559   3.520   0.000   5.079
 54        1.557   3.505   0.000   5.062
 55        1.599   3.218   0.000   4.817
------------------------------------------------
tot       56.636 111.930  49.710 218.276
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.015   0.047   1.581   1.643
  2        0.015   0.002   0.209   0.226
  3        0.001  -0.000   0.100   0.100
  4        0.009   0.001   0.013   0.023
  5       -0.016  -0.007  -1.376  -1.399
  6        0.010   0.001   0.031   0.042
  7       -0.000   0.000   0.000  -0.000
  8        0.000  -0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11       -0.000  -0.000   0.000  -0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000  -0.002   0.000  -0.002
 14       -0.000   0.000   0.000  -0.000
 15        0.000   0.009   0.000   0.010
 16       -0.000  -0.004   0.000  -0.005
 17        0.000  -0.000   0.000  -0.000
 18       -0.000  -0.003   0.000  -0.004
 19       -0.001  -0.003   0.000  -0.004
 20        0.000   0.004   0.000   0.004
 21       -0.000  -0.000   0.000  -0.001
 22        0.001   0.019   0.000   0.020
 23       -0.000  -0.005   0.000  -0.006
 24        0.000   0.002   0.000   0.002
 25        0.001   0.007   0.000   0.008
 26       -0.000  -0.001   0.000  -0.001
 27       -0.000  -0.003   0.000  -0.004
 28        0.001   0.016   0.000   0.017
 29       -0.001  -0.002   0.000  -0.003
 30       -0.000  -0.004   0.000  -0.005
 31        0.001   0.001   0.000   0.001
 32        0.000  -0.000   0.000  -0.000
 33        0.001  -0.001   0.000   0.000
 34       -0.000  -0.001   0.000  -0.001
 35       -0.000  -0.000   0.000  -0.001
 36       -0.000  -0.001   0.000  -0.001
 37        0.006   0.077   0.000   0.083
 38        0.001   0.012   0.000   0.013
 39       -0.006  -0.054   0.000  -0.060
 40        0.001   0.016   0.000   0.017
 41       -0.004  -0.038   0.000  -0.041
 42        0.001   0.017   0.000   0.018
 43       -0.002  -0.038   0.000  -0.040
 44       -0.000   0.013   0.000   0.013
 45        0.008   0.046   0.000   0.054
 46       -0.000   0.018   0.000   0.018
 47       -0.001  -0.004   0.000  -0.005
 48       -0.000   0.018   0.000   0.018
 49        0.000   0.059   0.000   0.059
 50       -0.001  -0.006   0.000  -0.007
 51        0.001   0.047   0.000   0.047
 52       -0.001  -0.014   0.000  -0.016
 53       -0.006  -0.050   0.000  -0.056
 54       -0.002  -0.024   0.000  -0.026
 55        0.011   0.917   0.000   0.928
------------------------------------------------
tot        0.038   1.082   0.557   1.677
 

 total amount of memory used by VASP on root node   106207. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18275. kBytes
   fftplans  :       3599. kBytes
   grid      :       9888. kBytes
   one-center:        186. kBytes
   wavefun   :      44259. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       73.901
                            User time (sec):       72.515
                          System time (sec):        1.387
                         Elapsed time (sec):       76.690
  
                   Maximum memory used (kb):      239776.
                   Average memory used (kb):           0.
  
                          Minor page faults:        53927
                          Major page faults:            9
                 Voluntary context switches:        29417
