 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.04  23:42:29
 running on  120 total cores
 distrk:  each k-point on  120 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   12 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  0.909  0.499  0.235-  60 1.66  54 1.94  42 1.95  50 1.98
   2  0.141  0.576  0.818-  43 1.87  51 1.89  55 1.98  57 2.03  47 2.43   4 3.03   6 3.05
   3  0.435  0.255  0.065-  56 1.83  44 1.88  52 1.92  58 1.96   5 3.01
   4  0.566  0.738  0.931-  45 1.87  53 1.91  57 1.95  59 2.02  43 2.48   2 3.03   6 3.05
   5  0.182  0.319  0.231-  46 1.96  48 1.97  54 2.05  58 2.08  44 2.10   3 3.01
   6  0.828  0.687  0.766-  47 1.86  49 1.89  59 1.95  55 2.02  45 2.52   2 3.05   4 3.05
   7  0.380  0.540  0.483-  29 1.09
   8  0.635  0.462  0.526-  30 1.09
   9  0.179  0.564  0.049-  31 1.09
  10  0.797  0.416  0.935-  32 1.09
  11  0.396  0.022  0.060-  33 1.09
  12  0.611  0.974  0.935-  34 1.09
  13  0.605  0.662  0.321-  41 1.10
  14  0.353  0.607  0.335-  41 1.10
  15  0.376  0.718  0.319-  41 1.10
  16  0.514  0.730  0.437-  41 1.10
  17  0.186  0.548  0.591-  29 1.40  24 1.42  36 1.48
  18  0.829  0.455  0.418-  30 1.39  23 1.42  35 1.49
  19  0.350  0.449  0.037-  31 1.39  25 1.43  37 1.47
  20  0.621  0.529  0.945-  32 1.39  26 1.43  38 1.48
  21  0.910  0.085  0.034-  34 1.40  27 1.43  39 1.50
  22  0.096  0.911  0.963-  33 1.39  28 1.42  40 1.48
  23  0.044  0.476  0.405-  54 1.35  29 1.40  18 1.42
  24  0.972  0.527  0.605-  55 1.36  30 1.41  17 1.42
  25  0.522  0.401  0.001-  56 1.31  32 1.42  19 1.43
  26  0.436  0.569  0.973-  57 1.35  31 1.40  20 1.43
  27  0.138  0.098  0.068-  58 1.35  33 1.40  21 1.43
  28  0.870  0.897  0.927-  59 1.36  34 1.41  22 1.42
  29  0.217  0.523  0.493-   7 1.09  17 1.40  23 1.40
  30  0.799  0.479  0.516-   8 1.09  18 1.39  24 1.41
  31  0.311  0.530  0.022-   9 1.09  19 1.39  26 1.40
  32  0.657  0.447  0.957-  10 1.09  20 1.39  25 1.42
  33  0.223  0.011  0.033-  11 1.09  22 1.39  27 1.40
  34  0.784  0.985  0.963-  12 1.09  21 1.40  28 1.41
  35  0.636  0.416  0.331-  48 1.28  42 1.28  18 1.49
  36  0.382  0.592  0.677-  49 1.28  43 1.29  17 1.48
  37  0.211  0.416  0.092-  50 1.26  44 1.31  19 1.47
  38  0.784  0.578  0.910-  51 1.28  45 1.28  20 1.48
  39  0.795  0.170  0.074-  46 1.27  52 1.29  21 1.50
  40  0.207  0.826  0.923-  53 1.28  47 1.29  22 1.48
  41  0.462  0.679  0.353-  14 1.10  15 1.10  16 1.10  13 1.10
  42  0.648  0.432  0.254-  35 1.28   1 1.95
  43  0.378  0.586  0.760-  36 1.29   2 1.87   4 2.48
  44  0.239  0.339  0.106-  37 1.31   3 1.88   5 2.10
  45  0.789  0.669  0.922-  38 1.28   4 1.87   6 2.52
  46  0.876  0.253  0.160-  39 1.27   5 1.96
  47  0.118  0.743  0.837-  40 1.29   6 1.86   2 2.43
  48  0.458  0.370  0.335-  35 1.28   5 1.97
  49  0.561  0.630  0.665-  36 1.28   6 1.89
  50  0.064  0.461  0.122-  37 1.26   1 1.98
  51  0.928  0.531  0.874-  38 1.28   2 1.89
  52  0.605  0.154  0.020-  39 1.29   3 1.92
  53  0.398  0.838  0.972-  40 1.28   4 1.91
  54  0.087  0.453  0.312-  23 1.35   1 1.94   5 2.05
  55  0.924  0.555  0.698-  24 1.36   2 1.98   6 2.02
  56  0.569  0.321  0.005-  25 1.31   3 1.83
  57  0.371  0.640  0.952-  26 1.35   4 1.95   2 2.03
  58  0.280  0.190  0.132-  27 1.35   3 1.96   5 2.08
  59  0.730  0.804  0.863-  28 1.36   6 1.95   4 2.02
  60  0.867  0.610  0.247-   1 1.66
 

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=    180
   number of dos      NEDOS =    301   number of ions     NIONS =     60
   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  10  25  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 =     284.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.14E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.53       138.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.003810  1.896925 13.709690  1.007634
  Thomas-Fermi vector in A             =   2.136385
 
 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           38
 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) 
   0.90903391  0.49899929  0.23467026
   0.14140407  0.57554336  0.81768970
   0.43544612  0.25484910  0.06546828
   0.56639986  0.73758859  0.93134300
   0.18207224  0.31924219  0.23093645
   0.82772083  0.68736301  0.76590510
   0.38048683  0.53986690  0.48285427
   0.63505647  0.46206324  0.52591965
   0.17860427  0.56357072  0.04930392
   0.79673790  0.41604759  0.93536624
   0.39570122  0.02177493  0.06001421
   0.61144447  0.97390119  0.93501862
   0.60461934  0.66247472  0.32094845
   0.35317506  0.60687537  0.33519080
   0.37593475  0.71756263  0.31859580
   0.51444182  0.72963850  0.43745643
   0.18642807  0.54843126  0.59144302
   0.82947191  0.45539495  0.41813322
   0.35025205  0.44851564  0.03679424
   0.62064603  0.52904897  0.94479390
   0.90996831  0.08470085  0.03352443
   0.09638569  0.91125684  0.96257143
   0.04391749  0.47607315  0.40509668
   0.97233540  0.52732810  0.60469451
   0.52222525  0.40144371  0.00053385
   0.43634123  0.56912439  0.97267338
   0.13791270  0.09836614  0.06818174
   0.87010559  0.89728050  0.92701326
   0.21727037  0.52281187  0.49269628
   0.79881611  0.47883807  0.51636707
   0.31119485  0.52979138  0.02189156
   0.65733306  0.44658558  0.95721978
   0.22278474  0.01060540  0.03264142
   0.78415380  0.98484741  0.96272817
   0.63630002  0.41600118  0.33055922
   0.38190912  0.59171252  0.67700036
   0.21124020  0.41581240  0.09157164
   0.78351584  0.57829844  0.91034687
   0.79489445  0.17030524  0.07371729
   0.20703032  0.82615555  0.92314753
   0.46240761  0.67921766  0.35304205
   0.64831580  0.43213907  0.25444429
   0.37753523  0.58620861  0.75986829
   0.23899677  0.33858286  0.10568131
   0.78874978  0.66850249  0.92180593
   0.87603428  0.25273486  0.16015997
   0.11812844  0.74265400  0.83657527
   0.45809228  0.36958439  0.33525132
   0.56103575  0.63005403  0.66532015
   0.06386051  0.46074623  0.12183170
   0.92797707  0.53144744  0.87368221
   0.60471438  0.15407705  0.01966772
   0.39757999  0.83797887  0.97230481
   0.08731358  0.45301432  0.31227190
   0.92427563  0.55487386  0.69811365
   0.56870724  0.32143209  0.00497066
   0.37128332  0.64046211  0.95227472
   0.28027486  0.19044902  0.13233636
   0.72986152  0.80351751  0.86300530
   0.86654401  0.60973346  0.24700691
 
 position of ions in cartesian coordinates  (Angst):
   4.22061000  5.71191000  3.02434000
  -2.08088000  2.57161000 10.53807000
   2.08297000  3.31649000  0.84373000
   0.04512000  4.15155000 12.00279000
  -0.02965000  3.06099000  2.97622000
   2.17667000  4.61792000  9.87069000
   0.22492000  4.49855000  6.22284000
   1.94491000  3.02309000  6.77785000
  -0.22860000  8.03505000  0.63541000
   2.24067000 -0.66887000 12.05464000
   2.36557000 -0.11621000  0.77344000
  -0.20712000  7.64556000 12.05016000
   1.72030000  7.51416000  4.13626000
   0.20328000  6.58117000  4.31981000
   0.13361000  8.35223000  4.10594000
   0.74952000  7.65943000  5.63777000
  -1.26364000  3.82885000  7.62229000
   3.42982000  3.71515000  5.38874000
   1.15827000  6.41261000  0.47419000
   0.83629000  0.94560000 12.17614000
   5.57750000  1.01587000  0.43205000
  -3.42696000  6.50987000 12.40525000
  -1.62976000  4.11897000  5.22073000
   3.79872000  3.41712000  7.79307000
   2.44275000  5.97749000  0.00688000
  -0.49420000  1.33801000 12.53544000
   0.52188000  0.96501000  0.87870000
   1.64190000  6.56271000 11.94699000
  -0.80402000  4.17217000  6.34968000
   2.97737000  3.34317000  6.65474000
   0.75493000  7.73302000  0.28213000
   1.23222000 -0.37432000 12.33628000
   1.33795000 -0.08165000  0.42067000
   0.81898000  7.60520000 12.40727000
   2.46029000  3.77120000  4.26012000
  -0.28391000  3.84553000  8.72492000
   0.22717000  5.52314000  1.18014000
   1.84111000  1.93233000 11.73220000
   4.56293000  1.99624000  0.95004000
  -2.44353000  5.53135000 11.89717000
   0.70385000  7.52798000  4.54987000
   2.65810000  4.57052000  3.27918000
  -0.47065000  3.15507000  9.79289000
   0.55051000  4.26884000  1.36198000
   1.64733000  3.19221000 11.87988000
   4.71886000  2.58972000  2.06408000
  -2.64657000  4.92285000 10.78146000
   1.41211000  3.04515000  4.32059000
   0.80283000  4.50257000  8.57439000
  -0.88231000  5.97046000  1.57012000
   2.94942000  1.50347000 11.25968000
   3.49106000  2.15130000  0.25347000
  -1.34924000  5.34658000 12.53069000
  -1.10761000  4.45696000  4.02444000
   3.23529000  3.14162000  8.99702000
   2.91248000  4.75276000  0.06406000
  -1.03056000  2.55070000 12.27255000
   1.09481000  1.86597000  1.70550000
   1.08605000  5.63564000 11.12208000
   3.67248000  7.27124000  3.18333000
 


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


 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   101100. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18508. kBytes
   fftplans  :       3536. kBytes
   grid      :       9888. kBytes
   one-center:        186. kBytes
   wavefun   :      38982. kBytes
 
     INWAV:  cpu time    6.2163: real time    6.2198
 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          512 (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    0.0038: real time    0.0045


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


    POTLOK:  cpu time    0.1638: real time    0.1714
    SETDIJ:  cpu time    0.0308: real time    0.0350
    TRIAL :  cpu time    4.0406: real time    4.0797
    CORREC:  cpu time    1.3980: real time    1.4010
    CHARGE:  cpu time    0.2134: real time    0.2134
    --------------------------------------------
      LOOP:  cpu time    5.8602: real time    5.9151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4180938E+03  (-0.3743613E-06)
 number of electron     283.9999989 magnetization       0.0000005
 augmentation part       51.9130850 magnetization      -0.3330367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.95530862
  Ewald energy   TEWEN  =     13642.03516525
  -Hartree energ DENC   =    -30814.14684128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1092.96623197
  PAW double counting   =     26594.55233098   -27064.47634752
  entropy T*S    EENTRO =        -0.00002656
  eigenvalues    EBANDS =     -2649.39896443
  atomic energy  EATOM  =     18484.41930194
  ---------------------------------------------------
  free energy    TOTEN  =      -418.09384098 eV

  energy without entropy =     -418.09381443  energy(sigma->0) =     -418.09382771


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




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


    POTLOK:  cpu time    0.1678: real time    0.1680
    SETDIJ:  cpu time    0.0114: real time    0.0114
    TRIAL :  cpu time    4.1286: real time    4.1295
    CORREC:  cpu time    1.3873: real time    1.3877
    CHARGE:  cpu time    0.2119: real time    0.2119
    --------------------------------------------
      LOOP:  cpu time    5.9077: real time    5.9937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3801761E-06  (-0.3015584E-06)
 number of electron     283.9999989 magnetization       0.0000005
 augmentation part       51.9131257 magnetization      -0.3330415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.95530862
  Ewald energy   TEWEN  =     13642.03516525
  -Hartree energ DENC   =    -30814.15972981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1092.96630287
  PAW double counting   =     26594.56081555   -27064.48709634
  entropy T*S    EENTRO =        -0.00002648
  eigenvalues    EBANDS =     -2649.38388290
  atomic energy  EATOM  =     18484.41930194
  ---------------------------------------------------
  free energy    TOTEN  =      -418.09384136 eV

  energy without entropy =     -418.09381489  energy(sigma->0) =     -418.09382813


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


  average scaling for gradient   1.0004


 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 -93.6499       2 -93.0474       3 -93.0022       4 -92.8778       5 -93.3672
       6 -92.8516       7 -39.2739       8 -39.3224       9 -39.2963      10 -39.3276
      11 -39.2947      12 -39.3058      13 -37.3862      14 -37.6196      15 -37.5370
      16 -37.6084      17 -56.6104      18 -56.4888      19 -56.5792      20 -56.7355
      21 -56.5982      22 -56.6400      23 -57.4730      24 -57.6117      25 -57.7561
      26 -57.7322      27 -57.5500      28 -57.6375      29 -56.1197      30 -56.1764
      31 -56.2741      32 -56.2786      33 -56.1529      34 -56.1935      35 -58.8292
      36 -59.1681      37 -59.1076      38 -59.1859      39 -58.9059      40 -59.1929
      41 -53.9038      42 -77.7006      43 -78.3081      44 -78.6083      45 -78.2807
      46 -77.6152      47 -78.3639      48 -77.6183      49 -78.1081      50 -77.7419
      51 -78.1232      52 -77.8041      53 -78.1014      54 -77.7744      55 -78.2576
      56 -78.0098      57 -78.4937      58 -77.8351      59 -78.3045      60 -76.6369
 
 
 
 E-fermi :  -1.7578     XC(G=0):  -5.3590     alpha+bet : -4.2853


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7095      1.00000
      2     -24.5843      1.00000
      3     -24.5764      1.00000
      4     -24.5174      1.00000
      5     -24.1452      1.00000
      6     -24.1043      1.00000
      7     -23.1209      1.00000
      8     -22.9591      1.00000
      9     -22.9315      1.00000
     10     -22.8958      1.00000
     11     -22.6782      1.00000
     12     -22.6264      1.00000
     13     -22.2397      1.00000
     14     -22.2213      1.00000
     15     -22.2078      1.00000
     16     -22.1812      1.00000
     17     -21.7679      1.00000
     18     -21.7402      1.00000
     19     -19.5023      1.00000
     20     -18.4718      1.00000
     21     -18.4088      1.00000
     22     -18.3950      1.00000
     23     -16.6374      1.00000
     24     -16.5210      1.00000
     25     -16.5044      1.00000
     26     -15.1296      1.00000
     27     -15.0794      1.00000
     28     -15.0566      1.00000
     29     -14.0181      1.00000
     30     -13.8527      1.00000
     31     -13.8405      1.00000
     32     -12.9185      1.00000
     33     -12.2733      1.00000
     34     -12.2370      1.00000
     35     -12.2218      1.00000
     36     -11.9381      1.00000
     37     -11.7404      1.00000
     38     -11.5836      1.00000
     39     -11.3492      1.00000
     40     -11.0393      1.00000
     41     -10.9299      1.00000
     42     -10.5186      1.00000
     43     -10.4132      1.00000
     44     -10.3128      1.00000
     45     -10.1417      1.00000
     46     -10.0308      1.00000
     47      -9.8862      1.00000
     48      -9.7905      1.00000
     49      -9.7288      1.00000
     50      -9.6778      1.00000
     51      -9.3972      1.00000
     52      -9.3163      1.00000
     53      -9.2647      1.00000
     54      -9.1129      1.00000
     55      -9.0542      1.00000
     56      -8.9789      1.00000
     57      -8.9219      1.00000
     58      -8.8413      1.00000
     59      -8.7436      1.00000
     60      -8.4859      1.00000
     61      -8.4203      1.00000
     62      -8.3752      1.00000
     63      -8.2744      1.00000
     64      -8.1162      1.00000
     65      -8.0358      1.00000
     66      -7.8541      1.00000
     67      -7.7919      1.00000
     68      -7.7137      1.00000
     69      -7.6596      1.00000
     70      -7.6464      1.00000
     71      -7.5872      1.00000
     72      -7.5382      1.00000
     73      -7.5124      1.00000
     74      -7.4944      1.00000
     75      -7.4598      1.00000
     76      -7.3183      1.00000
     77      -7.0511      1.00000
     78      -6.8617      1.00000
     79      -6.7658      1.00000
     80      -6.7121      1.00000
     81      -6.5087      1.00000
     82      -6.1921      1.00000
     83      -6.1614      1.00000
     84      -5.9878      1.00000
     85      -5.9190      1.00000
     86      -5.8786      1.00000
     87      -5.7624      1.00000
     88      -5.6014      1.00000
     89      -5.5675      1.00000
     90      -5.4821      1.00000
     91      -5.4081      1.00000
     92      -5.3392      1.00000
     93      -5.3328      1.00000
     94      -5.2874      1.00000
     95      -5.2494      1.00000
     96      -5.2203      1.00000
     97      -5.1446      1.00000
     98      -5.1128      1.00000
     99      -5.0325      1.00000
    100      -4.9600      1.00000
    101      -4.9101      1.00000
    102      -4.8046      1.00000
    103      -4.7057      1.00000
    104      -4.6687      1.00000
    105      -4.5949      1.00000
    106      -4.5490      1.00000
    107      -4.4901      1.00000
    108      -4.4376      1.00000
    109      -4.4016      1.00000
    110      -4.2386      1.00000
    111      -4.1549      1.00000
    112      -4.0141      1.00000
    113      -3.9128      1.00000
    114      -3.8633      1.00000
    115      -3.8165      1.00000
    116      -3.7426      1.00000
    117      -3.2812      1.00000
    118      -3.1476      1.00000
    119      -3.0597      1.00000
    120      -3.0333      1.00000
    121      -2.9653      1.00000
    122      -2.8889      1.00000
    123      -2.8358      1.00000
    124      -2.7801      1.00000
    125      -2.7103      1.00000
    126      -2.6644      1.00000
    127      -2.6015      1.00000
    128      -2.5115      1.00000
    129      -2.4826      1.00000
    130      -2.4540      1.00000
    131      -2.4067      1.00000
    132      -2.3751      1.00000
    133      -2.3285      1.00000
    134      -2.2958      1.00000
    135      -2.2662      1.00000
    136      -2.2432      1.00000
    137      -2.1827      1.00000
    138      -2.1114      1.00000
    139      -2.0791      1.00000
    140      -2.0330      1.00000
    141      -1.9340      1.00000
    142      -1.8208      1.00000
    143      -1.7380      0.00243
    144      -1.4244      0.00000
    145      -1.2047      0.00000
    146      -1.0176      0.00000
    147      -0.9129      0.00000
    148      -0.7591      0.00000
    149      -0.3096      0.00000
    150       0.1319      0.00000
    151       0.2221      0.00000
    152       0.2638      0.00000
    153       1.7067      0.00000
    154       1.7533      0.00000
    155       1.8279      0.00000
    156       1.9283      0.00000
    157       1.9824      0.00000
    158       2.0519      0.00000
    159       2.6107      0.00000
    160       2.7082      0.00000
    161       2.8840      0.00000
    162       3.3719      0.00000
    163       3.4819      0.00000
    164       3.5304      0.00000
    165       3.5959      0.00000
    166       3.6273      0.00000
    167       3.9406      0.00000
    168       4.1784      0.00000
    169       4.2675      0.00000
    170       4.4643      0.00000
    171       4.5204      0.00000
    172       4.6752      0.00000
    173       4.7380      0.00000
    174       4.7863      0.00000
    175       4.9057      0.00000
    176       4.9449      0.00000
    177       5.2178      0.00000
    178       5.2995      0.00000
    179       5.5563      0.00000
    180       5.7023      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6605      1.00000
      2     -24.6043      1.00000
      3     -24.5852      1.00000
      4     -24.5089      1.00000
      5     -24.1329      1.00000
      6     -24.1077      1.00000
      7     -23.1536      1.00000
      8     -22.9793      1.00000
      9     -22.9709      1.00000
     10     -22.9026      1.00000
     11     -22.7079      1.00000
     12     -22.6448      1.00000
     13     -22.2290      1.00000
     14     -22.2118      1.00000
     15     -22.1761      1.00000
     16     -22.1655      1.00000
     17     -21.7549      1.00000
     18     -21.7193      1.00000
     19     -19.5024      1.00000
     20     -18.4641      1.00000
     21     -18.3963      1.00000
     22     -18.3858      1.00000
     23     -16.6327      1.00000
     24     -16.5187      1.00000
     25     -16.5054      1.00000
     26     -15.1372      1.00000
     27     -15.0985      1.00000
     28     -15.0754      1.00000
     29     -13.9908      1.00000
     30     -13.8260      1.00000
     31     -13.8121      1.00000
     32     -12.9216      1.00000
     33     -12.2714      1.00000
     34     -12.2069      1.00000
     35     -12.1894      1.00000
     36     -11.9556      1.00000
     37     -11.7466      1.00000
     38     -11.6791      1.00000
     39     -11.3261      1.00000
     40     -11.0963      1.00000
     41     -10.9409      1.00000
     42     -10.5117      1.00000
     43     -10.3800      1.00000
     44     -10.2755      1.00000
     45     -10.1716      1.00000
     46     -10.0067      1.00000
     47      -9.9508      1.00000
     48      -9.8401      1.00000
     49      -9.7463      1.00000
     50      -9.6713      1.00000
     51      -9.4740      1.00000
     52      -9.2798      1.00000
     53      -9.2114      1.00000
     54      -9.0560      1.00000
     55      -8.9612      1.00000
     56      -8.9250      1.00000
     57      -8.8880      1.00000
     58      -8.7464      1.00000
     59      -8.6633      1.00000
     60      -8.6165      1.00000
     61      -8.5576      1.00000
     62      -8.4258      1.00000
     63      -8.3614      1.00000
     64      -8.1705      1.00000
     65      -8.0934      1.00000
     66      -7.9642      1.00000
     67      -7.8942      1.00000
     68      -7.8505      1.00000
     69      -7.8063      1.00000
     70      -7.6941      1.00000
     71      -7.6329      1.00000
     72      -7.5809      1.00000
     73      -7.4445      1.00000
     74      -7.3741      1.00000
     75      -7.2935      1.00000
     76      -7.1416      1.00000
     77      -6.9651      1.00000
     78      -6.7790      1.00000
     79      -6.6670      1.00000
     80      -6.5498      1.00000
     81      -6.4606      1.00000
     82      -6.2026      1.00000
     83      -6.1438      1.00000
     84      -6.0043      1.00000
     85      -5.9397      1.00000
     86      -5.8828      1.00000
     87      -5.8422      1.00000
     88      -5.6404      1.00000
     89      -5.5560      1.00000
     90      -5.4420      1.00000
     91      -5.3945      1.00000
     92      -5.3433      1.00000
     93      -5.2809      1.00000
     94      -5.2549      1.00000
     95      -5.2319      1.00000
     96      -5.1622      1.00000
     97      -5.1493      1.00000
     98      -5.0902      1.00000
     99      -5.0359      1.00000
    100      -4.9493      1.00000
    101      -4.9023      1.00000
    102      -4.8047      1.00000
    103      -4.7770      1.00000
    104      -4.6905      1.00000
    105      -4.6120      1.00000
    106      -4.5539      1.00000
    107      -4.4664      1.00000
    108      -4.4301      1.00000
    109      -4.3517      1.00000
    110      -4.2436      1.00000
    111      -4.1192      1.00000
    112      -4.0504      1.00000
    113      -3.9992      1.00000
    114      -3.9047      1.00000
    115      -3.8336      1.00000
    116      -3.7837      1.00000
    117      -3.2944      1.00000
    118      -3.1402      1.00000
    119      -3.0610      1.00000
    120      -3.0181      1.00000
    121      -2.9565      1.00000
    122      -2.9071      1.00000
    123      -2.8642      1.00000
    124      -2.8000      1.00000
    125      -2.6931      1.00000
    126      -2.6719      1.00000
    127      -2.6447      1.00000
    128      -2.5845      1.00000
    129      -2.4818      1.00000
    130      -2.4630      1.00000
    131      -2.4274      1.00000
    132      -2.4073      1.00000
    133      -2.3132      1.00000
    134      -2.2950      1.00000
    135      -2.2628      1.00000
    136      -2.2366      1.00000
    137      -2.2098      1.00000
    138      -2.1330      1.00000
    139      -2.0542      1.00000
    140      -2.0135      1.00000
    141      -1.8894      1.00000
    142      -1.7854      0.99998
    143      -1.7167      0.00000
    144      -1.4275      0.00000
    145      -1.2238      0.00000
    146      -1.1183      0.00000
    147      -0.8871      0.00000
    148      -0.7454      0.00000
    149      -0.3489      0.00000
    150      -0.0128      0.00000
    151       0.1130      0.00000
    152       0.1946      0.00000
    153       1.7730      0.00000
    154       1.8606      0.00000
    155       1.9002      0.00000
    156       1.9596      0.00000
    157       2.0321      0.00000
    158       2.0825      0.00000
    159       2.8990      0.00000
    160       2.9734      0.00000
    161       3.1302      0.00000
    162       3.5059      0.00000
    163       3.6061      0.00000
    164       3.6418      0.00000
    165       3.6848      0.00000
    166       3.7701      0.00000
    167       3.8396      0.00000
    168       4.0712      0.00000
    169       4.2671      0.00000
    170       4.3391      0.00000
    171       4.5057      0.00000
    172       4.5490      0.00000
    173       4.6128      0.00000
    174       4.7049      0.00000
    175       4.7683      0.00000
    176       4.8811      0.00000
    177       4.9915      0.00000
    178       5.0620      0.00000
    179       5.1715      0.00000
    180       5.2982      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6605      1.00000
      2     -24.6043      1.00000
      3     -24.5852      1.00000
      4     -24.5089      1.00000
      5     -24.1329      1.00000
      6     -24.1078      1.00000
      7     -23.1536      1.00000
      8     -22.9789      1.00000
      9     -22.9713      1.00000
     10     -22.9027      1.00000
     11     -22.7079      1.00000
     12     -22.6446      1.00000
     13     -22.2291      1.00000
     14     -22.2120      1.00000
     15     -22.1757      1.00000
     16     -22.1657      1.00000
     17     -21.7549      1.00000
     18     -21.7194      1.00000
     19     -19.5024      1.00000
     20     -18.4649      1.00000
     21     -18.3952      1.00000
     22     -18.3860      1.00000
     23     -16.6324      1.00000
     24     -16.5185      1.00000
     25     -16.5056      1.00000
     26     -15.1530      1.00000
     27     -15.0944      1.00000
     28     -15.0637      1.00000
     29     -13.9923      1.00000
     30     -13.8258      1.00000
     31     -13.8094      1.00000
     32     -12.9216      1.00000
     33     -12.2745      1.00000
     34     -12.2047      1.00000
     35     -12.1879      1.00000
     36     -11.9426      1.00000
     37     -11.7831      1.00000
     38     -11.6622      1.00000
     39     -11.3715      1.00000
     40     -11.0596      1.00000
     41     -10.9224      1.00000
     42     -10.4698      1.00000
     43     -10.3413      1.00000
     44     -10.2653      1.00000
     45     -10.2300      1.00000
     46     -10.0526      1.00000
     47      -9.9242      1.00000
     48      -9.8766      1.00000
     49      -9.7888      1.00000
     50      -9.6408      1.00000
     51      -9.4285      1.00000
     52      -9.3189      1.00000
     53      -9.2002      1.00000
     54      -9.0675      1.00000
     55      -8.9915      1.00000
     56      -8.9229      1.00000
     57      -8.8142      1.00000
     58      -8.7586      1.00000
     59      -8.6964      1.00000
     60      -8.6430      1.00000
     61      -8.5139      1.00000
     62      -8.4002      1.00000
     63      -8.3613      1.00000
     64      -8.1672      1.00000
     65      -8.1162      1.00000
     66      -7.9381      1.00000
     67      -7.8989      1.00000
     68      -7.8510      1.00000
     69      -7.7902      1.00000
     70      -7.6906      1.00000
     71      -7.6701      1.00000
     72      -7.5734      1.00000
     73      -7.4528      1.00000
     74      -7.3885      1.00000
     75      -7.2844      1.00000
     76      -7.1548      1.00000
     77      -6.9628      1.00000
     78      -6.7602      1.00000
     79      -6.6663      1.00000
     80      -6.5576      1.00000
     81      -6.4614      1.00000
     82      -6.2018      1.00000
     83      -6.1437      1.00000
     84      -5.9948      1.00000
     85      -5.9543      1.00000
     86      -5.8745      1.00000
     87      -5.8397      1.00000
     88      -5.6324      1.00000
     89      -5.5793      1.00000
     90      -5.4463      1.00000
     91      -5.3991      1.00000
     92      -5.3576      1.00000
     93      -5.3250      1.00000
     94      -5.2486      1.00000
     95      -5.2013      1.00000
     96      -5.1591      1.00000
     97      -5.1118      1.00000
     98      -5.0575      1.00000
     99      -5.0326      1.00000
    100      -4.9665      1.00000
    101      -4.8795      1.00000
    102      -4.8195      1.00000
    103      -4.7647      1.00000
    104      -4.7024      1.00000
    105      -4.5997      1.00000
    106      -4.5544      1.00000
    107      -4.4807      1.00000
    108      -4.4447      1.00000
    109      -4.3501      1.00000
    110      -4.2467      1.00000
    111      -4.1387      1.00000
    112      -4.0378      1.00000
    113      -4.0087      1.00000
    114      -3.9190      1.00000
    115      -3.8268      1.00000
    116      -3.7795      1.00000
    117      -3.3001      1.00000
    118      -3.0954      1.00000
    119      -3.0865      1.00000
    120      -3.0180      1.00000
    121      -2.9767      1.00000
    122      -2.8894      1.00000
    123      -2.8582      1.00000
    124      -2.7902      1.00000
    125      -2.7017      1.00000
    126      -2.6786      1.00000
    127      -2.6537      1.00000
    128      -2.5801      1.00000
    129      -2.4809      1.00000
    130      -2.4598      1.00000
    131      -2.4289      1.00000
    132      -2.4043      1.00000
    133      -2.3124      1.00000
    134      -2.2899      1.00000
    135      -2.2694      1.00000
    136      -2.2305      1.00000
    137      -2.2083      1.00000
    138      -2.1371      1.00000
    139      -2.0577      1.00000
    140      -2.0073      1.00000
    141      -1.9003      1.00000
    142      -1.7755      0.99693
    143      -1.7160      0.00000
    144      -1.4296      0.00000
    145      -1.2352      0.00000
    146      -1.1185      0.00000
    147      -0.8737      0.00000
    148      -0.7515      0.00000
    149      -0.3481      0.00000
    150      -0.0221      0.00000
    151       0.1157      0.00000
    152       0.2027      0.00000
    153       1.7687      0.00000
    154       1.8540      0.00000
    155       1.9004      0.00000
    156       1.9671      0.00000
    157       2.0323      0.00000
    158       2.0840      0.00000
    159       2.7947      0.00000
    160       3.0539      0.00000
    161       3.2967      0.00000
    162       3.4075      0.00000
    163       3.5842      0.00000
    164       3.6447      0.00000
    165       3.7126      0.00000
    166       3.8155      0.00000
    167       3.8802      0.00000
    168       3.9580      0.00000
    169       4.1173      0.00000
    170       4.2324      0.00000
    171       4.4108      0.00000
    172       4.5049      0.00000
    173       4.6191      0.00000
    174       4.8267      0.00000
    175       4.8920      0.00000
    176       4.9711      0.00000
    177       5.0655      0.00000
    178       5.1936      0.00000
    179       5.2617      0.00000
    180       5.3696      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7095      1.00000
      2     -24.5843      1.00000
      3     -24.5764      1.00000
      4     -24.5174      1.00000
      5     -24.1452      1.00000
      6     -24.1043      1.00000
      7     -23.1209      1.00000
      8     -22.9587      1.00000
      9     -22.9319      1.00000
     10     -22.8959      1.00000
     11     -22.6782      1.00000
     12     -22.6263      1.00000
     13     -22.2400      1.00000
     14     -22.2209      1.00000
     15     -22.2079      1.00000
     16     -22.1812      1.00000
     17     -21.7679      1.00000
     18     -21.7402      1.00000
     19     -19.5023      1.00000
     20     -18.4729      1.00000
     21     -18.4059      1.00000
     22     -18.3969      1.00000
     23     -16.6371      1.00000
     24     -16.5208      1.00000
     25     -16.5046      1.00000
     26     -15.1430      1.00000
     27     -15.0765      1.00000
     28     -15.0463      1.00000
     29     -14.0192      1.00000
     30     -13.8523      1.00000
     31     -13.8383      1.00000
     32     -12.9185      1.00000
     33     -12.2675      1.00000
     34     -12.2416      1.00000
     35     -12.2227      1.00000
     36     -11.9132      1.00000
     37     -11.7841      1.00000
     38     -11.5862      1.00000
     39     -11.3698      1.00000
     40     -10.9908      1.00000
     41     -10.9252      1.00000
     42     -10.4835      1.00000
     43     -10.3721      1.00000
     44     -10.3267      1.00000
     45     -10.2177      1.00000
     46     -10.0485      1.00000
     47      -9.8670      1.00000
     48      -9.8073      1.00000
     49      -9.7752      1.00000
     50      -9.5924      1.00000
     51      -9.4461      1.00000
     52      -9.3238      1.00000
     53      -9.2250      1.00000
     54      -9.1423      1.00000
     55      -9.0690      1.00000
     56      -8.9728      1.00000
     57      -8.9046      1.00000
     58      -8.8254      1.00000
     59      -8.7343      1.00000
     60      -8.5604      1.00000
     61      -8.4017      1.00000
     62      -8.3202      1.00000
     63      -8.2725      1.00000
     64      -8.0925      1.00000
     65      -8.0024      1.00000
     66      -7.9132      1.00000
     67      -7.7822      1.00000
     68      -7.7451      1.00000
     69      -7.6625      1.00000
     70      -7.6199      1.00000
     71      -7.5825      1.00000
     72      -7.5617      1.00000
     73      -7.5189      1.00000
     74      -7.4945      1.00000
     75      -7.4514      1.00000
     76      -7.3162      1.00000
     77      -7.0576      1.00000
     78      -6.8457      1.00000
     79      -6.7697      1.00000
     80      -6.7199      1.00000
     81      -6.5089      1.00000
     82      -6.1969      1.00000
     83      -6.1248      1.00000
     84      -5.9916      1.00000
     85      -5.9438      1.00000
     86      -5.8744      1.00000
     87      -5.7508      1.00000
     88      -5.6531      1.00000
     89      -5.5778      1.00000
     90      -5.4665      1.00000
     91      -5.4019      1.00000
     92      -5.3410      1.00000
     93      -5.3161      1.00000
     94      -5.2844      1.00000
     95      -5.2508      1.00000
     96      -5.2156      1.00000
     97      -5.1629      1.00000
     98      -5.1012      1.00000
     99      -5.0030      1.00000
    100      -4.9737      1.00000
    101      -4.8925      1.00000
    102      -4.7968      1.00000
    103      -4.7239      1.00000
    104      -4.6499      1.00000
    105      -4.5815      1.00000
    106      -4.5399      1.00000
    107      -4.5094      1.00000
    108      -4.4459      1.00000
    109      -4.3880      1.00000
    110      -4.2712      1.00000
    111      -4.1661      1.00000
    112      -4.0235      1.00000
    113      -3.9330      1.00000
    114      -3.8419      1.00000
    115      -3.8164      1.00000
    116      -3.7382      1.00000
    117      -3.2891      1.00000
    118      -3.1227      1.00000
    119      -3.0779      1.00000
    120      -3.0320      1.00000
    121      -2.9761      1.00000
    122      -2.8620      1.00000
    123      -2.8328      1.00000
    124      -2.7669      1.00000
    125      -2.7161      1.00000
    126      -2.6648      1.00000
    127      -2.6239      1.00000
    128      -2.5213      1.00000
    129      -2.4698      1.00000
    130      -2.4609      1.00000
    131      -2.4015      1.00000
    132      -2.3760      1.00000
    133      -2.3185      1.00000
    134      -2.2989      1.00000
    135      -2.2676      1.00000
    136      -2.2359      1.00000
    137      -2.1823      1.00000
    138      -2.1174      1.00000
    139      -2.0812      1.00000
    140      -2.0201      1.00000
    141      -1.9448      1.00000
    142      -1.8230      1.00000
    143      -1.7305      0.00005
    144      -1.4237      0.00000
    145      -1.2155      0.00000
    146      -1.0242      0.00000
    147      -0.9087      0.00000
    148      -0.7532      0.00000
    149      -0.3091      0.00000
    150       0.1214      0.00000
    151       0.2239      0.00000
    152       0.2736      0.00000
    153       1.6725      0.00000
    154       1.7785      0.00000
    155       1.8372      0.00000
    156       1.9322      0.00000
    157       2.0018      0.00000
    158       2.0256      0.00000
    159       2.5390      0.00000
    160       2.7731      0.00000
    161       2.9977      0.00000
    162       3.2618      0.00000
    163       3.4439      0.00000
    164       3.5564      0.00000
    165       3.6023      0.00000
    166       3.6283      0.00000
    167       3.8411      0.00000
    168       4.2424      0.00000
    169       4.3161      0.00000
    170       4.3898      0.00000
    171       4.5113      0.00000
    172       4.6579      0.00000
    173       4.7410      0.00000
    174       4.8879      0.00000
    175       4.9628      0.00000
    176       5.0425      0.00000
    177       5.2225      0.00000
    178       5.3137      0.00000
    179       5.4510      0.00000
    180       5.6157      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7096      1.00000
      2     -24.5843      1.00000
      3     -24.5764      1.00000
      4     -24.5174      1.00000
      5     -24.1452      1.00000
      6     -24.1043      1.00000
      7     -23.1209      1.00000
      8     -22.9586      1.00000
      9     -22.9318      1.00000
     10     -22.8961      1.00000
     11     -22.6781      1.00000
     12     -22.6263      1.00000
     13     -22.2401      1.00000
     14     -22.2209      1.00000
     15     -22.2078      1.00000
     16     -22.1812      1.00000
     17     -21.7679      1.00000
     18     -21.7402      1.00000
     19     -19.5023      1.00000
     20     -18.4736      1.00000
     21     -18.4115      1.00000
     22     -18.3904      1.00000
     23     -16.6375      1.00000
     24     -16.5209      1.00000
     25     -16.5045      1.00000
     26     -15.1472      1.00000
     27     -15.0796      1.00000
     28     -15.0374      1.00000
     29     -14.0214      1.00000
     30     -13.8643      1.00000
     31     -13.8254      1.00000
     32     -12.9185      1.00000
     33     -12.2703      1.00000
     34     -12.2354      1.00000
     35     -12.2251      1.00000
     36     -11.9126      1.00000
     37     -11.7829      1.00000
     38     -11.5892      1.00000
     39     -11.3644      1.00000
     40     -11.0592      1.00000
     41     -10.8601      1.00000
     42     -10.5033      1.00000
     43     -10.3592      1.00000
     44     -10.2884      1.00000
     45     -10.2228      1.00000
     46     -10.0275      1.00000
     47      -9.9459      1.00000
     48      -9.8266      1.00000
     49      -9.6834      1.00000
     50      -9.6051      1.00000
     51      -9.5047      1.00000
     52      -9.3060      1.00000
     53      -9.2399      1.00000
     54      -9.1363      1.00000
     55      -9.0285      1.00000
     56      -9.0191      1.00000
     57      -8.9177      1.00000
     58      -8.8126      1.00000
     59      -8.7113      1.00000
     60      -8.4863      1.00000
     61      -8.4199      1.00000
     62      -8.3782      1.00000
     63      -8.2762      1.00000
     64      -8.0896      1.00000
     65      -7.9825      1.00000
     66      -7.9030      1.00000
     67      -7.7958      1.00000
     68      -7.7384      1.00000
     69      -7.6655      1.00000
     70      -7.6549      1.00000
     71      -7.6028      1.00000
     72      -7.5486      1.00000
     73      -7.5131      1.00000
     74      -7.4961      1.00000
     75      -7.4584      1.00000
     76      -7.2876      1.00000
     77      -7.0612      1.00000
     78      -6.8429      1.00000
     79      -6.7674      1.00000
     80      -6.7138      1.00000
     81      -6.5090      1.00000
     82      -6.1877      1.00000
     83      -6.1359      1.00000
     84      -5.9795      1.00000
     85      -5.9338      1.00000
     86      -5.8917      1.00000
     87      -5.7598      1.00000
     88      -5.6703      1.00000
     89      -5.5546      1.00000
     90      -5.4867      1.00000
     91      -5.3959      1.00000
     92      -5.3384      1.00000
     93      -5.3182      1.00000
     94      -5.2899      1.00000
     95      -5.2500      1.00000
     96      -5.1975      1.00000
     97      -5.1848      1.00000
     98      -5.0866      1.00000
     99      -5.0079      1.00000
    100      -4.9564      1.00000
    101      -4.8890      1.00000
    102      -4.8137      1.00000
    103      -4.7396      1.00000
    104      -4.6499      1.00000
    105      -4.5668      1.00000
    106      -4.5433      1.00000
    107      -4.4849      1.00000
    108      -4.4200      1.00000
    109      -4.4000      1.00000
    110      -4.2716      1.00000
    111      -4.1637      1.00000
    112      -4.0128      1.00000
    113      -3.9468      1.00000
    114      -3.9010      1.00000
    115      -3.8041      1.00000
    116      -3.7479      1.00000
    117      -3.2896      1.00000
    118      -3.1381      1.00000
    119      -3.0520      1.00000
    120      -3.0285      1.00000
    121      -2.9478      1.00000
    122      -2.8903      1.00000
    123      -2.8145      1.00000
    124      -2.7529      1.00000
    125      -2.7182      1.00000
    126      -2.6644      1.00000
    127      -2.6390      1.00000
    128      -2.5142      1.00000
    129      -2.4710      1.00000
    130      -2.4666      1.00000
    131      -2.3938      1.00000
    132      -2.3575      1.00000
    133      -2.3331      1.00000
    134      -2.3065      1.00000
    135      -2.2654      1.00000
    136      -2.2385      1.00000
    137      -2.1876      1.00000
    138      -2.1173      1.00000
    139      -2.0781      1.00000
    140      -2.0275      1.00000
    141      -1.9296      1.00000
    142      -1.8268      1.00000
    143      -1.7346      0.00051
    144      -1.4194      0.00000
    145      -1.2150      0.00000
    146      -1.0276      0.00000
    147      -0.9182      0.00000
    148      -0.7636      0.00000
    149      -0.2926      0.00000
    150       0.1223      0.00000
    151       0.2232      0.00000
    152       0.2735      0.00000
    153       1.6801      0.00000
    154       1.7885      0.00000
    155       1.8226      0.00000
    156       1.9351      0.00000
    157       1.9721      0.00000
    158       2.0472      0.00000
    159       2.4877      0.00000
    160       2.9166      0.00000
    161       3.0578      0.00000
    162       3.1160      0.00000
    163       3.3980      0.00000
    164       3.5025      0.00000
    165       3.6113      0.00000
    166       3.6307      0.00000
    167       3.8653      0.00000
    168       4.1837      0.00000
    169       4.3776      0.00000
    170       4.4577      0.00000
    171       4.5320      0.00000
    172       4.6261      0.00000
    173       4.8008      0.00000
    174       4.8993      0.00000
    175       4.9675      0.00000
    176       5.1034      0.00000
    177       5.1303      0.00000
    178       5.3929      0.00000
    179       5.5031      0.00000
    180       5.6072      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6605      1.00000
      2     -24.6043      1.00000
      3     -24.5852      1.00000
      4     -24.5089      1.00000
      5     -24.1329      1.00000
      6     -24.1077      1.00000
      7     -23.1536      1.00000
      8     -22.9791      1.00000
      9     -22.9710      1.00000
     10     -22.9027      1.00000
     11     -22.7083      1.00000
     12     -22.6442      1.00000
     13     -22.2291      1.00000
     14     -22.2119      1.00000
     15     -22.1758      1.00000
     16     -22.1657      1.00000
     17     -21.7549      1.00000
     18     -21.7194      1.00000
     19     -19.5024      1.00000
     20     -18.4651      1.00000
     21     -18.3939      1.00000
     22     -18.3871      1.00000
     23     -16.6328      1.00000
     24     -16.5186      1.00000
     25     -16.5054      1.00000
     26     -15.1544      1.00000
     27     -15.0985      1.00000
     28     -15.0565      1.00000
     29     -13.9946      1.00000
     30     -13.8328      1.00000
     31     -13.8030      1.00000
     32     -12.9216      1.00000
     33     -12.2736      1.00000
     34     -12.2129      1.00000
     35     -12.1803      1.00000
     36     -11.9405      1.00000
     37     -11.7712      1.00000
     38     -11.6747      1.00000
     39     -11.3469      1.00000
     40     -11.0854      1.00000
     41     -10.9397      1.00000
     42     -10.4673      1.00000
     43     -10.3322      1.00000
     44     -10.2551      1.00000
     45     -10.2249      1.00000
     46     -10.0518      1.00000
     47      -9.9378      1.00000
     48      -9.8871      1.00000
     49      -9.7440      1.00000
     50      -9.6600      1.00000
     51      -9.4569      1.00000
     52      -9.2596      1.00000
     53      -9.2311      1.00000
     54      -9.0782      1.00000
     55      -8.9868      1.00000
     56      -8.9410      1.00000
     57      -8.8234      1.00000
     58      -8.7857      1.00000
     59      -8.6864      1.00000
     60      -8.5923      1.00000
     61      -8.4811      1.00000
     62      -8.4260      1.00000
     63      -8.3666      1.00000
     64      -8.2195      1.00000
     65      -8.1103      1.00000
     66      -7.9353      1.00000
     67      -7.8578      1.00000
     68      -7.8430      1.00000
     69      -7.7771      1.00000
     70      -7.7158      1.00000
     71      -7.6622      1.00000
     72      -7.5883      1.00000
     73      -7.4388      1.00000
     74      -7.3740      1.00000
     75      -7.3095      1.00000
     76      -7.1522      1.00000
     77      -6.9686      1.00000
     78      -6.7596      1.00000
     79      -6.6728      1.00000
     80      -6.5536      1.00000
     81      -6.4445      1.00000
     82      -6.2146      1.00000
     83      -6.1502      1.00000
     84      -5.9851      1.00000
     85      -5.9615      1.00000
     86      -5.8754      1.00000
     87      -5.8567      1.00000
     88      -5.6471      1.00000
     89      -5.5501      1.00000
     90      -5.4468      1.00000
     91      -5.4018      1.00000
     92      -5.3464      1.00000
     93      -5.3309      1.00000
     94      -5.2561      1.00000
     95      -5.1794      1.00000
     96      -5.1670      1.00000
     97      -5.1226      1.00000
     98      -5.0734      1.00000
     99      -5.0097      1.00000
    100      -4.9539      1.00000
    101      -4.8949      1.00000
    102      -4.8454      1.00000
    103      -4.7244      1.00000
    104      -4.6739      1.00000
    105      -4.5962      1.00000
    106      -4.5732      1.00000
    107      -4.4849      1.00000
    108      -4.4116      1.00000
    109      -4.4020      1.00000
    110      -4.2379      1.00000
    111      -4.1357      1.00000
    112      -4.0440      1.00000
    113      -4.0167      1.00000
    114      -3.9103      1.00000
    115      -3.8234      1.00000
    116      -3.8094      1.00000
    117      -3.2976      1.00000
    118      -3.1247      1.00000
    119      -3.0480      1.00000
    120      -3.0122      1.00000
    121      -2.9499      1.00000
    122      -2.8868      1.00000
    123      -2.8481      1.00000
    124      -2.8016      1.00000
    125      -2.7393      1.00000
    126      -2.6736      1.00000
    127      -2.6597      1.00000
    128      -2.5633      1.00000
    129      -2.4900      1.00000
    130      -2.4545      1.00000
    131      -2.4258      1.00000
    132      -2.3817      1.00000
    133      -2.3457      1.00000
    134      -2.2945      1.00000
    135      -2.2700      1.00000
    136      -2.2195      1.00000
    137      -2.2060      1.00000
    138      -2.1365      1.00000
    139      -2.0522      1.00000
    140      -2.0086      1.00000
    141      -1.8965      1.00000
    142      -1.7768      0.99846
    143      -1.7216      0.00000
    144      -1.4273      0.00000
    145      -1.2339      0.00000
    146      -1.1234      0.00000
    147      -0.8674      0.00000
    148      -0.7786      0.00000
    149      -0.3259      0.00000
    150      -0.0225      0.00000
    151       0.1019      0.00000
    152       0.2161      0.00000
    153       1.7753      0.00000
    154       1.8425      0.00000
    155       1.9020      0.00000
    156       1.9595      0.00000
    157       2.0346      0.00000
    158       2.0891      0.00000
    159       2.8038      0.00000
    160       3.0791      0.00000
    161       3.3119      0.00000
    162       3.3976      0.00000
    163       3.4930      0.00000
    164       3.6241      0.00000
    165       3.6902      0.00000
    166       3.7561      0.00000
    167       3.8777      0.00000
    168       3.9666      0.00000
    169       4.2459      0.00000
    170       4.3219      0.00000
    171       4.4618      0.00000
    172       4.5576      0.00000
    173       4.6420      0.00000
    174       4.7545      0.00000
    175       4.8822      0.00000
    176       4.9569      0.00000
    177       5.0633      0.00000
    178       5.1215      0.00000
    179       5.2513      0.00000
    180       5.3174      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6605      1.00000
      2     -24.6043      1.00000
      3     -24.5852      1.00000
      4     -24.5089      1.00000
      5     -24.1329      1.00000
      6     -24.1077      1.00000
      7     -23.1536      1.00000
      8     -22.9790      1.00000
      9     -22.9713      1.00000
     10     -22.9023      1.00000
     11     -22.7084      1.00000
     12     -22.6444      1.00000
     13     -22.2290      1.00000
     14     -22.2118      1.00000
     15     -22.1765      1.00000
     16     -22.1653      1.00000
     17     -21.7549      1.00000
     18     -21.7193      1.00000
     19     -19.5024      1.00000
     20     -18.4639      1.00000
     21     -18.3953      1.00000
     22     -18.3871      1.00000
     23     -16.6323      1.00000
     24     -16.5186      1.00000
     25     -16.5056      1.00000
     26     -15.1390      1.00000
     27     -15.1070      1.00000
     28     -15.0648      1.00000
     29     -13.9883      1.00000
     30     -13.8342      1.00000
     31     -13.8070      1.00000
     32     -12.9216      1.00000
     33     -12.2712      1.00000
     34     -12.2163      1.00000
     35     -12.1822      1.00000
     36     -11.9542      1.00000
     37     -11.7531      1.00000
     38     -11.6515      1.00000
     39     -11.3552      1.00000
     40     -11.0876      1.00000
     41     -10.9658      1.00000
     42     -10.4854      1.00000
     43     -10.3593      1.00000
     44     -10.2487      1.00000
     45     -10.1670      1.00000
     46     -10.0649      1.00000
     47      -9.9176      1.00000
     48      -9.8563      1.00000
     49      -9.7730      1.00000
     50      -9.7011      1.00000
     51      -9.4109      1.00000
     52      -9.2779      1.00000
     53      -9.1914      1.00000
     54      -9.0656      1.00000
     55      -9.0123      1.00000
     56      -8.9401      1.00000
     57      -8.8488      1.00000
     58      -8.7774      1.00000
     59      -8.7041      1.00000
     60      -8.6376      1.00000
     61      -8.4533      1.00000
     62      -8.4248      1.00000
     63      -8.3491      1.00000
     64      -8.2091      1.00000
     65      -8.1122      1.00000
     66      -7.9596      1.00000
     67      -7.8800      1.00000
     68      -7.8136      1.00000
     69      -7.7604      1.00000
     70      -7.7144      1.00000
     71      -7.6664      1.00000
     72      -7.5822      1.00000
     73      -7.4570      1.00000
     74      -7.3763      1.00000
     75      -7.3014      1.00000
     76      -7.1387      1.00000
     77      -6.9596      1.00000
     78      -6.7819      1.00000
     79      -6.6760      1.00000
     80      -6.5397      1.00000
     81      -6.4453      1.00000
     82      -6.2241      1.00000
     83      -6.1503      1.00000
     84      -6.0017      1.00000
     85      -5.9468      1.00000
     86      -5.8810      1.00000
     87      -5.8404      1.00000
     88      -5.6392      1.00000
     89      -5.5672      1.00000
     90      -5.4263      1.00000
     91      -5.4141      1.00000
     92      -5.3406      1.00000
     93      -5.3130      1.00000
     94      -5.2522      1.00000
     95      -5.2135      1.00000
     96      -5.1807      1.00000
     97      -5.0960      1.00000
     98      -5.0800      1.00000
     99      -5.0273      1.00000
    100      -4.9439      1.00000
    101      -4.9013      1.00000
    102      -4.8446      1.00000
    103      -4.7365      1.00000
    104      -4.6972      1.00000
    105      -4.5900      1.00000
    106      -4.5398      1.00000
    107      -4.4828      1.00000
    108      -4.4511      1.00000
    109      -4.3316      1.00000
    110      -4.2595      1.00000
    111      -4.1205      1.00000
    112      -4.0501      1.00000
    113      -4.0265      1.00000
    114      -3.9117      1.00000
    115      -3.8332      1.00000
    116      -3.7939      1.00000
    117      -3.3073      1.00000
    118      -3.0950      1.00000
    119      -3.0666      1.00000
    120      -3.0124      1.00000
    121      -2.9726      1.00000
    122      -2.8996      1.00000
    123      -2.8491      1.00000
    124      -2.8001      1.00000
    125      -2.7022      1.00000
    126      -2.6743      1.00000
    127      -2.6591      1.00000
    128      -2.5783      1.00000
    129      -2.4822      1.00000
    130      -2.4498      1.00000
    131      -2.4268      1.00000
    132      -2.3895      1.00000
    133      -2.3444      1.00000
    134      -2.2899      1.00000
    135      -2.2696      1.00000
    136      -2.2239      1.00000
    137      -2.2137      1.00000
    138      -2.1342      1.00000
    139      -2.0549      1.00000
    140      -1.9991      1.00000
    141      -1.9051      1.00000
    142      -1.7827      0.99990
    143      -1.7140      0.00000
    144      -1.4312      0.00000
    145      -1.2197      0.00000
    146      -1.1223      0.00000
    147      -0.8819      0.00000
    148      -0.7728      0.00000
    149      -0.3262      0.00000
    150      -0.0175      0.00000
    151       0.0987      0.00000
    152       0.2127      0.00000
    153       1.7754      0.00000
    154       1.8565      0.00000
    155       1.8966      0.00000
    156       1.9940      0.00000
    157       2.0103      0.00000
    158       2.0719      0.00000
    159       2.8144      0.00000
    160       3.0391      0.00000
    161       3.3183      0.00000
    162       3.3774      0.00000
    163       3.5458      0.00000
    164       3.6382      0.00000
    165       3.6865      0.00000
    166       3.7932      0.00000
    167       3.8674      0.00000
    168       4.0374      0.00000
    169       4.1730      0.00000
    170       4.2867      0.00000
    171       4.3935      0.00000
    172       4.5209      0.00000
    173       4.6314      0.00000
    174       4.7792      0.00000
    175       4.8622      0.00000
    176       4.9627      0.00000
    177       5.1163      0.00000
    178       5.1741      0.00000
    179       5.2719      0.00000
    180       5.3400      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7095      1.00000
      2     -24.5843      1.00000
      3     -24.5764      1.00000
      4     -24.5174      1.00000
      5     -24.1452      1.00000
      6     -24.1043      1.00000
      7     -23.1209      1.00000
      8     -22.9590      1.00000
      9     -22.9316      1.00000
     10     -22.8957      1.00000
     11     -22.6781      1.00000
     12     -22.6264      1.00000
     13     -22.2396      1.00000
     14     -22.2213      1.00000
     15     -22.2079      1.00000
     16     -22.1812      1.00000
     17     -21.7679      1.00000
     18     -21.7402      1.00000
     19     -19.5023      1.00000
     20     -18.4721      1.00000
     21     -18.4131      1.00000
     22     -18.3904      1.00000
     23     -16.6371      1.00000
     24     -16.5211      1.00000
     25     -16.5046      1.00000
     26     -15.1353      1.00000
     27     -15.0854      1.00000
     28     -15.0450      1.00000
     29     -14.0155      1.00000
     30     -13.8660      1.00000
     31     -13.8285      1.00000
     32     -12.9185      1.00000
     33     -12.2681      1.00000
     34     -12.2375      1.00000
     35     -12.2274      1.00000
     36     -11.9463      1.00000
     37     -11.7060      1.00000
     38     -11.5947      1.00000
     39     -11.3999      1.00000
     40     -11.0385      1.00000
     41     -10.8959      1.00000
     42     -10.5213      1.00000
     43     -10.3901      1.00000
     44     -10.2655      1.00000
     45     -10.1493      1.00000
     46     -10.0414      1.00000
     47      -9.9213      1.00000
     48      -9.8759      1.00000
     49      -9.6915      1.00000
     50      -9.6417      1.00000
     51      -9.4171      1.00000
     52      -9.3120      1.00000
     53      -9.2548      1.00000
     54      -9.1092      1.00000
     55      -9.0485      1.00000
     56      -8.9905      1.00000
     57      -8.9486      1.00000
     58      -8.8199      1.00000
     59      -8.7279      1.00000
     60      -8.5387      1.00000
     61      -8.4283      1.00000
     62      -8.3088      1.00000
     63      -8.2592      1.00000
     64      -8.1107      1.00000
     65      -8.0142      1.00000
     66      -7.8617      1.00000
     67      -7.8048      1.00000
     68      -7.7626      1.00000
     69      -7.6817      1.00000
     70      -7.6243      1.00000
     71      -7.5877      1.00000
     72      -7.5565      1.00000
     73      -7.5165      1.00000
     74      -7.4858      1.00000
     75      -7.4598      1.00000
     76      -7.2945      1.00000
     77      -7.0450      1.00000
     78      -6.8642      1.00000
     79      -6.7655      1.00000
     80      -6.7007      1.00000
     81      -6.5099      1.00000
     82      -6.1982      1.00000
     83      -6.1517      1.00000
     84      -5.9844      1.00000
     85      -5.9130      1.00000
     86      -5.8834      1.00000
     87      -5.7520      1.00000
     88      -5.6483      1.00000
     89      -5.5878      1.00000
     90      -5.4585      1.00000
     91      -5.4067      1.00000
     92      -5.3462      1.00000
     93      -5.3295      1.00000
     94      -5.2940      1.00000
     95      -5.2472      1.00000
     96      -5.2295      1.00000
     97      -5.1494      1.00000
     98      -5.0919      1.00000
     99      -5.0191      1.00000
    100      -4.9728      1.00000
    101      -4.9047      1.00000
    102      -4.7732      1.00000
    103      -4.7199      1.00000
    104      -4.6482      1.00000
    105      -4.5715      1.00000
    106      -4.5286      1.00000
    107      -4.5077      1.00000
    108      -4.4675      1.00000
    109      -4.3841      1.00000
    110      -4.2323      1.00000
    111      -4.1603      1.00000
    112      -4.0281      1.00000
    113      -3.9557      1.00000
    114      -3.8758      1.00000
    115      -3.8087      1.00000
    116      -3.7430      1.00000
    117      -3.2987      1.00000
    118      -3.1179      1.00000
    119      -3.0694      1.00000
    120      -3.0299      1.00000
    121      -2.9793      1.00000
    122      -2.8754      1.00000
    123      -2.8349      1.00000
    124      -2.7452      1.00000
    125      -2.7179      1.00000
    126      -2.6630      1.00000
    127      -2.6175      1.00000
    128      -2.5034      1.00000
    129      -2.4856      1.00000
    130      -2.4502      1.00000
    131      -2.3963      1.00000
    132      -2.3624      1.00000
    133      -2.3253      1.00000
    134      -2.3098      1.00000
    135      -2.2662      1.00000
    136      -2.2416      1.00000
    137      -2.1972      1.00000
    138      -2.1173      1.00000
    139      -2.0750      1.00000
    140      -2.0248      1.00000
    141      -1.9408      1.00000
    142      -1.8203      1.00000
    143      -1.7371      0.00173
    144      -1.4240      0.00000
    145      -1.2022      0.00000
    146      -1.0196      0.00000
    147      -0.9229      0.00000
    148      -0.7706      0.00000
    149      -0.2934      0.00000
    150       0.1303      0.00000
    151       0.2176      0.00000
    152       0.2692      0.00000
    153       1.6949      0.00000
    154       1.7797      0.00000
    155       1.8257      0.00000
    156       1.9397      0.00000
    157       1.9783      0.00000
    158       2.0301      0.00000
    159       2.4850      0.00000
    160       2.8892      0.00000
    161       3.0722      0.00000
    162       3.1424      0.00000
    163       3.4232      0.00000
    164       3.5254      0.00000
    165       3.5875      0.00000
    166       3.6354      0.00000
    167       3.8092      0.00000
    168       4.2024      0.00000
    169       4.3596      0.00000
    170       4.4131      0.00000
    171       4.5734      0.00000
    172       4.6160      0.00000
    173       4.7782      0.00000
    174       4.8784      0.00000
    175       4.9603      0.00000
    176       5.1622      0.00000
    177       5.2077      0.00000
    178       5.4087      0.00000
    179       5.4463      0.00000
    180       5.6422      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7193      1.00000
      2     -24.5947      1.00000
      3     -24.5853      1.00000
      4     -24.5379      1.00000
      5     -24.1742      1.00000
      6     -24.1079      1.00000
      7     -23.1460      1.00000
      8     -23.0495      1.00000
      9     -22.9392      1.00000
     10     -22.8816      1.00000
     11     -22.7078      1.00000
     12     -22.6613      1.00000
     13     -22.2493      1.00000
     14     -22.2290      1.00000
     15     -22.2239      1.00000
     16     -22.1990      1.00000
     17     -21.8161      1.00000
     18     -21.7352      1.00000
     19     -18.5008      1.00000
     20     -18.4163      1.00000
     21     -18.3990      1.00000
     22     -17.9174      1.00000
     23     -16.6515      1.00000
     24     -16.5261      1.00000
     25     -16.5076      1.00000
     26     -15.1732      1.00000
     27     -15.0871      1.00000
     28     -15.0659      1.00000
     29     -14.0357      1.00000
     30     -13.8610      1.00000
     31     -13.8470      1.00000
     32     -12.9023      1.00000
     33     -12.2924      1.00000
     34     -12.2456      1.00000
     35     -12.2255      1.00000
     36     -11.9557      1.00000
     37     -11.7596      1.00000
     38     -11.6044      1.00000
     39     -11.3661      1.00000
     40     -11.0538      1.00000
     41     -10.9381      1.00000
     42     -10.5490      1.00000
     43     -10.4277      1.00000
     44     -10.3352      1.00000
     45     -10.1397      1.00000
     46     -10.0326      1.00000
     47      -9.9018      1.00000
     48      -9.7938      1.00000
     49      -9.7469      1.00000
     50      -9.6641      1.00000
     51      -9.4130      1.00000
     52      -9.3191      1.00000
     53      -9.2727      1.00000
     54      -9.1330      1.00000
     55      -9.0632      1.00000
     56      -9.0085      1.00000
     57      -8.9228      1.00000
     58      -8.8632      1.00000
     59      -8.7698      1.00000
     60      -8.5059      1.00000
     61      -8.4427      1.00000
     62      -8.3912      1.00000
     63      -8.2829      1.00000
     64      -8.1382      1.00000
     65      -8.0391      1.00000
     66      -7.8747      1.00000
     67      -7.8272      1.00000
     68      -7.7344      1.00000
     69      -7.6758      1.00000
     70      -7.6473      1.00000
     71      -7.5999      1.00000
     72      -7.5465      1.00000
     73      -7.5158      1.00000
     74      -7.4845      1.00000
     75      -7.4713      1.00000
     76      -7.3724      1.00000
     77      -7.1547      1.00000
     78      -6.8823      1.00000
     79      -6.7451      1.00000
     80      -6.7057      1.00000
     81      -6.3754      1.00000
     82      -6.0261      1.00000
     83      -5.9891      1.00000
     84      -5.8249      1.00000
     85      -5.6945      1.00000
     86      -5.6272      1.00000
     87      -5.5939      1.00000
     88      -5.5751      1.00000
     89      -5.4892      1.00000
     90      -5.4504      1.00000
     91      -5.3754      1.00000
     92      -5.3389      1.00000
     93      -5.3262      1.00000
     94      -5.2988      1.00000
     95      -5.2280      1.00000
     96      -5.1817      1.00000
     97      -5.1203      1.00000
     98      -5.0256      1.00000
     99      -4.9849      1.00000
    100      -4.9214      1.00000
    101      -4.8590      1.00000
    102      -4.7606      1.00000
    103      -4.6932      1.00000
    104      -4.6414      1.00000
    105      -4.5787      1.00000
    106      -4.5631      1.00000
    107      -4.4846      1.00000
    108      -4.4321      1.00000
    109      -4.3533      1.00000
    110      -4.1784      1.00000
    111      -4.0860      1.00000
    112      -3.9336      1.00000
    113      -3.8756      1.00000
    114      -3.8483      1.00000
    115      -3.6973      1.00000
    116      -3.6730      1.00000
    117      -3.5625      1.00000
    118      -3.4639      1.00000
    119      -3.3796      1.00000
    120      -3.2155      1.00000
    121      -3.1291      1.00000
    122      -3.0708      1.00000
    123      -3.0380      1.00000
    124      -2.9514      1.00000
    125      -2.8597      1.00000
    126      -2.8334      1.00000
    127      -2.6374      1.00000
    128      -2.6114      1.00000
    129      -2.5338      1.00000
    130      -2.5130      1.00000
    131      -2.4991      1.00000
    132      -2.3881      1.00000
    133      -2.3551      1.00000
    134      -2.3413      1.00000
    135      -2.3118      1.00000
    136      -2.2578      1.00000
    137      -2.1949      1.00000
    138      -2.1484      1.00000
    139      -2.1253      1.00000
    140      -2.0690      1.00000
    141      -1.9662      1.00000
    142      -1.8424      1.00000
    143      -1.3747      0.00000
    144      -1.0835      0.00000
    145      -1.0388      0.00000
    146      -0.8793      0.00000
    147      -0.8390      0.00000
    148      -0.7984      0.00000
    149      -0.4656      0.00000
    150       0.1220      0.00000
    151       0.1958      0.00000
    152       0.2590      0.00000
    153       1.6856      0.00000
    154       1.7393      0.00000
    155       1.8189      0.00000
    156       1.9065      0.00000
    157       1.9513      0.00000
    158       2.0210      0.00000
    159       2.5760      0.00000
    160       2.6451      0.00000
    161       2.8692      0.00000
    162       3.3328      0.00000
    163       3.4390      0.00000
    164       3.5210      0.00000
    165       3.5922      0.00000
    166       3.5982      0.00000
    167       3.9517      0.00000
    168       4.1840      0.00000
    169       4.2444      0.00000
    170       4.4530      0.00000
    171       4.5092      0.00000
    172       4.6797      0.00000
    173       4.7168      0.00000
    174       4.7941      0.00000
    175       4.8961      0.00000
    176       4.9360      0.00000
    177       5.1990      0.00000
    178       5.3170      0.00000
    179       5.5796      0.00000
    180       5.7011      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6704      1.00000
      2     -24.6149      1.00000
      3     -24.5938      1.00000
      4     -24.5291      1.00000
      5     -24.1661      1.00000
      6     -24.1072      1.00000
      7     -23.1776      1.00000
      8     -23.0620      1.00000
      9     -22.9805      1.00000
     10     -22.8945      1.00000
     11     -22.7357      1.00000
     12     -22.6817      1.00000
     13     -22.2375      1.00000
     14     -22.2238      1.00000
     15     -22.1947      1.00000
     16     -22.1779      1.00000
     17     -21.8014      1.00000
     18     -21.7165      1.00000
     19     -18.4949      1.00000
     20     -18.4046      1.00000
     21     -18.3883      1.00000
     22     -17.9163      1.00000
     23     -16.6468      1.00000
     24     -16.5237      1.00000
     25     -16.5088      1.00000
     26     -15.1822      1.00000
     27     -15.1054      1.00000
     28     -15.0839      1.00000
     29     -14.0086      1.00000
     30     -13.8336      1.00000
     31     -13.8195      1.00000
     32     -12.9057      1.00000
     33     -12.2940      1.00000
     34     -12.2133      1.00000
     35     -12.1930      1.00000
     36     -11.9724      1.00000
     37     -11.7637      1.00000
     38     -11.6933      1.00000
     39     -11.3463      1.00000
     40     -11.1155      1.00000
     41     -10.9491      1.00000
     42     -10.5395      1.00000
     43     -10.3874      1.00000
     44     -10.3002      1.00000
     45     -10.1761      1.00000
     46     -10.0236      1.00000
     47      -9.9476      1.00000
     48      -9.8605      1.00000
     49      -9.7560      1.00000
     50      -9.6620      1.00000
     51      -9.4741      1.00000
     52      -9.2835      1.00000
     53      -9.2230      1.00000
     54      -9.0816      1.00000
     55      -8.9893      1.00000
     56      -8.9310      1.00000
     57      -8.9057      1.00000
     58      -8.7551      1.00000
     59      -8.6867      1.00000
     60      -8.6203      1.00000
     61      -8.5729      1.00000
     62      -8.4377      1.00000
     63      -8.3834      1.00000
     64      -8.2040      1.00000
     65      -8.1138      1.00000
     66      -7.9899      1.00000
     67      -7.9126      1.00000
     68      -7.8632      1.00000
     69      -7.8162      1.00000
     70      -7.7026      1.00000
     71      -7.6446      1.00000
     72      -7.5937      1.00000
     73      -7.4583      1.00000
     74      -7.3805      1.00000
     75      -7.2994      1.00000
     76      -7.1841      1.00000
     77      -7.0759      1.00000
     78      -6.8024      1.00000
     79      -6.5905      1.00000
     80      -6.5228      1.00000
     81      -6.3631      1.00000
     82      -6.0488      1.00000
     83      -6.0028      1.00000
     84      -5.9218      1.00000
     85      -5.7567      1.00000
     86      -5.6880      1.00000
     87      -5.6002      1.00000
     88      -5.5555      1.00000
     89      -5.4728      1.00000
     90      -5.4333      1.00000
     91      -5.4030      1.00000
     92      -5.3353      1.00000
     93      -5.3117      1.00000
     94      -5.2774      1.00000
     95      -5.2038      1.00000
     96      -5.1225      1.00000
     97      -5.0470      1.00000
     98      -5.0218      1.00000
     99      -4.9262      1.00000
    100      -4.8936      1.00000
    101      -4.7765      1.00000
    102      -4.7529      1.00000
    103      -4.7315      1.00000
    104      -4.6818      1.00000
    105      -4.5750      1.00000
    106      -4.5058      1.00000
    107      -4.4670      1.00000
    108      -4.4219      1.00000
    109      -4.3757      1.00000
    110      -4.2092      1.00000
    111      -4.1389      1.00000
    112      -4.0206      1.00000
    113      -3.9102      1.00000
    114      -3.8641      1.00000
    115      -3.7336      1.00000
    116      -3.5957      1.00000
    117      -3.5059      1.00000
    118      -3.4755      1.00000
    119      -3.4394      1.00000
    120      -3.1945      1.00000
    121      -3.1721      1.00000
    122      -3.1112      1.00000
    123      -3.0445      1.00000
    124      -2.9664      1.00000
    125      -2.9126      1.00000
    126      -2.7835      1.00000
    127      -2.7061      1.00000
    128      -2.6433      1.00000
    129      -2.6001      1.00000
    130      -2.5405      1.00000
    131      -2.4956      1.00000
    132      -2.4203      1.00000
    133      -2.3587      1.00000
    134      -2.3175      1.00000
    135      -2.2827      1.00000
    136      -2.2270      1.00000
    137      -2.1989      1.00000
    138      -2.1374      1.00000
    139      -2.1084      1.00000
    140      -2.0807      1.00000
    141      -1.9281      1.00000
    142      -1.8754      1.00000
    143      -1.3386      0.00000
    144      -1.1994      0.00000
    145      -1.0512      0.00000
    146      -0.8642      0.00000
    147      -0.8431      0.00000
    148      -0.7949      0.00000
    149      -0.4675      0.00000
    150      -0.0272      0.00000
    151       0.0923      0.00000
    152       0.1808      0.00000
    153       1.7420      0.00000
    154       1.8372      0.00000
    155       1.8869      0.00000
    156       1.9299      0.00000
    157       2.0046      0.00000
    158       2.0714      0.00000
    159       2.8219      0.00000
    160       2.9331      0.00000
    161       3.0816      0.00000
    162       3.4693      0.00000
    163       3.5837      0.00000
    164       3.6318      0.00000
    165       3.6762      0.00000
    166       3.7521      0.00000
    167       3.8166      0.00000
    168       4.0649      0.00000
    169       4.2739      0.00000
    170       4.3256      0.00000
    171       4.5169      0.00000
    172       4.5263      0.00000
    173       4.5970      0.00000
    174       4.7096      0.00000
    175       4.7772      0.00000
    176       4.8789      0.00000
    177       5.0056      0.00000
    178       5.0676      0.00000
    179       5.1851      0.00000
    180       5.3559      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6704      1.00000
      2     -24.6149      1.00000
      3     -24.5938      1.00000
      4     -24.5291      1.00000
      5     -24.1662      1.00000
      6     -24.1072      1.00000
      7     -23.1776      1.00000
      8     -23.0619      1.00000
      9     -22.9806      1.00000
     10     -22.8946      1.00000
     11     -22.7356      1.00000
     12     -22.6817      1.00000
     13     -22.2373      1.00000
     14     -22.2243      1.00000
     15     -22.1943      1.00000
     16     -22.1781      1.00000
     17     -21.8015      1.00000
     18     -21.7165      1.00000
     19     -18.4953      1.00000
     20     -18.4037      1.00000
     21     -18.3887      1.00000
     22     -17.9163      1.00000
     23     -16.6466      1.00000
     24     -16.5235      1.00000
     25     -16.5090      1.00000
     26     -15.1941      1.00000
     27     -15.0958      1.00000
     28     -15.0816      1.00000
     29     -14.0101      1.00000
     30     -13.8325      1.00000
     31     -13.8176      1.00000
     32     -12.9057      1.00000
     33     -12.2969      1.00000
     34     -12.2103      1.00000
     35     -12.1923      1.00000
     36     -11.9605      1.00000
     37     -11.7960      1.00000
     38     -11.6783      1.00000
     39     -11.3955      1.00000
     40     -11.0736      1.00000
     41     -10.9351      1.00000
     42     -10.4965      1.00000
     43     -10.3479      1.00000
     44     -10.2867      1.00000
     45     -10.2363      1.00000
     46     -10.0582      1.00000
     47      -9.9395      1.00000
     48      -9.9030      1.00000
     49      -9.7647      1.00000
     50      -9.6701      1.00000
     51      -9.4127      1.00000
     52      -9.3110      1.00000
     53      -9.2210      1.00000
     54      -9.0949      1.00000
     55      -9.0131      1.00000
     56      -8.9380      1.00000
     57      -8.8310      1.00000
     58      -8.7689      1.00000
     59      -8.7071      1.00000
     60      -8.6629      1.00000
     61      -8.5183      1.00000
     62      -8.4131      1.00000
     63      -8.3850      1.00000
     64      -8.2041      1.00000
     65      -8.1297      1.00000
     66      -7.9705      1.00000
     67      -7.9136      1.00000
     68      -7.8676      1.00000
     69      -7.8035      1.00000
     70      -7.6994      1.00000
     71      -7.6817      1.00000
     72      -7.5834      1.00000
     73      -7.4543      1.00000
     74      -7.4059      1.00000
     75      -7.2922      1.00000
     76      -7.1940      1.00000
     77      -7.0787      1.00000
     78      -6.7806      1.00000
     79      -6.5960      1.00000
     80      -6.5181      1.00000
     81      -6.3591      1.00000
     82      -6.0635      1.00000
     83      -6.0201      1.00000
     84      -5.8926      1.00000
     85      -5.7582      1.00000
     86      -5.6871      1.00000
     87      -5.6273      1.00000
     88      -5.5584      1.00000
     89      -5.4700      1.00000
     90      -5.4337      1.00000
     91      -5.3934      1.00000
     92      -5.3503      1.00000
     93      -5.3261      1.00000
     94      -5.2372      1.00000
     95      -5.1677      1.00000
     96      -5.1232      1.00000
     97      -5.0650      1.00000
     98      -5.0139      1.00000
     99      -4.9321      1.00000
    100      -4.8816      1.00000
    101      -4.8026      1.00000
    102      -4.7770      1.00000
    103      -4.7010      1.00000
    104      -4.6444      1.00000
    105      -4.5813      1.00000
    106      -4.5473      1.00000
    107      -4.4894      1.00000
    108      -4.4141      1.00000
    109      -4.3285      1.00000
    110      -4.2429      1.00000
    111      -4.1382      1.00000
    112      -4.0156      1.00000
    113      -3.9189      1.00000
    114      -3.8711      1.00000
    115      -3.7305      1.00000
    116      -3.5955      1.00000
    117      -3.5129      1.00000
    118      -3.4722      1.00000
    119      -3.4379      1.00000
    120      -3.1887      1.00000
    121      -3.1483      1.00000
    122      -3.1009      1.00000
    123      -3.0540      1.00000
    124      -2.9722      1.00000
    125      -2.9296      1.00000
    126      -2.7874      1.00000
    127      -2.6991      1.00000
    128      -2.6584      1.00000
    129      -2.5873      1.00000
    130      -2.5453      1.00000
    131      -2.4993      1.00000
    132      -2.4126      1.00000
    133      -2.3589      1.00000
    134      -2.3166      1.00000
    135      -2.2816      1.00000
    136      -2.2224      1.00000
    137      -2.1971      1.00000
    138      -2.1288      1.00000
    139      -2.1157      1.00000
    140      -2.0824      1.00000
    141      -1.9316      1.00000
    142      -1.8693      1.00000
    143      -1.3464      0.00000
    144      -1.2013      0.00000
    145      -1.0450      0.00000
    146      -0.8615      0.00000
    147      -0.8434      0.00000
    148      -0.8002      0.00000
    149      -0.4647      0.00000
    150      -0.0408      0.00000
    151       0.0944      0.00000
    152       0.1923      0.00000
    153       1.7394      0.00000
    154       1.8353      0.00000
    155       1.8815      0.00000
    156       1.9303      0.00000
    157       2.0115      0.00000
    158       2.0729      0.00000
    159       2.7449      0.00000
    160       2.9732      0.00000
    161       3.2194      0.00000
    162       3.4129      0.00000
    163       3.5627      0.00000
    164       3.6352      0.00000
    165       3.6941      0.00000
    166       3.7803      0.00000
    167       3.8844      0.00000
    168       3.9464      0.00000
    169       4.1383      0.00000
    170       4.2539      0.00000
    171       4.3711      0.00000
    172       4.5029      0.00000
    173       4.6264      0.00000
    174       4.8092      0.00000
    175       4.8849      0.00000
    176       4.9622      0.00000
    177       5.0730      0.00000
    178       5.1721      0.00000
    179       5.2475      0.00000
    180       5.3652      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7193      1.00000
      2     -24.5947      1.00000
      3     -24.5852      1.00000
      4     -24.5379      1.00000
      5     -24.1742      1.00000
      6     -24.1079      1.00000
      7     -23.1460      1.00000
      8     -23.0494      1.00000
      9     -22.9394      1.00000
     10     -22.8816      1.00000
     11     -22.7077      1.00000
     12     -22.6613      1.00000
     13     -22.2495      1.00000
     14     -22.2293      1.00000
     15     -22.2234      1.00000
     16     -22.1991      1.00000
     17     -21.8161      1.00000
     18     -21.7352      1.00000
     19     -18.5014      1.00000
     20     -18.4143      1.00000
     21     -18.4003      1.00000
     22     -17.9174      1.00000
     23     -16.6513      1.00000
     24     -16.5260      1.00000
     25     -16.5078      1.00000
     26     -15.1839      1.00000
     27     -15.0780      1.00000
     28     -15.0644      1.00000
     29     -14.0370      1.00000
     30     -13.8596      1.00000
     31     -13.8459      1.00000
     32     -12.9023      1.00000
     33     -12.2885      1.00000
     34     -12.2483      1.00000
     35     -12.2264      1.00000
     36     -11.9311      1.00000
     37     -11.8024      1.00000
     38     -11.6071      1.00000
     39     -11.3878      1.00000
     40     -10.9894      1.00000
     41     -10.9523      1.00000
     42     -10.5131      1.00000
     43     -10.3801      1.00000
     44     -10.3499      1.00000
     45     -10.2234      1.00000
     46     -10.0441      1.00000
     47      -9.8726      1.00000
     48      -9.8235      1.00000
     49      -9.7802      1.00000
     50      -9.6067      1.00000
     51      -9.4426      1.00000
     52      -9.3249      1.00000
     53      -9.2401      1.00000
     54      -9.1638      1.00000
     55      -9.0739      1.00000
     56      -8.9849      1.00000
     57      -8.9242      1.00000
     58      -8.8445      1.00000
     59      -8.7615      1.00000
     60      -8.5843      1.00000
     61      -8.4148      1.00000
     62      -8.3505      1.00000
     63      -8.2686      1.00000
     64      -8.1014      1.00000
     65      -8.0164      1.00000
     66      -7.9494      1.00000
     67      -7.8069      1.00000
     68      -7.7676      1.00000
     69      -7.6647      1.00000
     70      -7.6396      1.00000
     71      -7.5875      1.00000
     72      -7.5716      1.00000
     73      -7.5207      1.00000
     74      -7.4896      1.00000
     75      -7.4613      1.00000
     76      -7.3695      1.00000
     77      -7.1626      1.00000
     78      -6.8682      1.00000
     79      -6.7535      1.00000
     80      -6.7045      1.00000
     81      -6.3629      1.00000
     82      -6.0268      1.00000
     83      -5.9946      1.00000
     84      -5.8275      1.00000
     85      -5.6844      1.00000
     86      -5.6673      1.00000
     87      -5.6384      1.00000
     88      -5.5289      1.00000
     89      -5.4968      1.00000
     90      -5.4133      1.00000
     91      -5.3525      1.00000
     92      -5.3425      1.00000
     93      -5.3310      1.00000
     94      -5.3121      1.00000
     95      -5.2417      1.00000
     96      -5.1698      1.00000
     97      -5.1047      1.00000
     98      -5.0253      1.00000
     99      -4.9662      1.00000
    100      -4.9403      1.00000
    101      -4.8783      1.00000
    102      -4.7610      1.00000
    103      -4.6738      1.00000
    104      -4.6309      1.00000
    105      -4.5736      1.00000
    106      -4.5522      1.00000
    107      -4.5043      1.00000
    108      -4.4498      1.00000
    109      -4.3464      1.00000
    110      -4.1878      1.00000
    111      -4.0887      1.00000
    112      -3.9449      1.00000
    113      -3.8820      1.00000
    114      -3.8405      1.00000
    115      -3.6976      1.00000
    116      -3.6721      1.00000
    117      -3.5680      1.00000
    118      -3.4580      1.00000
    119      -3.3876      1.00000
    120      -3.1846      1.00000
    121      -3.1196      1.00000
    122      -3.0966      1.00000
    123      -3.0038      1.00000
    124      -2.9711      1.00000
    125      -2.8872      1.00000
    126      -2.8162      1.00000
    127      -2.6572      1.00000
    128      -2.6115      1.00000
    129      -2.5289      1.00000
    130      -2.5131      1.00000
    131      -2.4969      1.00000
    132      -2.3856      1.00000
    133      -2.3525      1.00000
    134      -2.3380      1.00000
    135      -2.3093      1.00000
    136      -2.2572      1.00000
    137      -2.1988      1.00000
    138      -2.1443      1.00000
    139      -2.1069      1.00000
    140      -2.0821      1.00000
    141      -1.9729      1.00000
    142      -1.8326      1.00000
    143      -1.3797      0.00000
    144      -1.0987      0.00000
    145      -1.0363      0.00000
    146      -0.8649      0.00000
    147      -0.8387      0.00000
    148      -0.8044      0.00000
    149      -0.4640      0.00000
    150       0.1070      0.00000
    151       0.1996      0.00000
    152       0.2710      0.00000
    153       1.6550      0.00000
    154       1.7601      0.00000
    155       1.8294      0.00000
    156       1.9118      0.00000
    157       1.9649      0.00000
    158       1.9990      0.00000
    159       2.5045      0.00000
    160       2.7052      0.00000
    161       2.9782      0.00000
    162       3.2376      0.00000
    163       3.4218      0.00000
    164       3.5301      0.00000
    165       3.5780      0.00000
    166       3.6089      0.00000
    167       3.8597      0.00000
    168       4.2467      0.00000
    169       4.2780      0.00000
    170       4.3873      0.00000
    171       4.5139      0.00000
    172       4.6461      0.00000
    173       4.7351      0.00000
    174       4.8995      0.00000
    175       4.9439      0.00000
    176       5.0278      0.00000
    177       5.1777      0.00000
    178       5.2625      0.00000
    179       5.4504      0.00000
    180       5.5316      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7193      1.00000
      2     -24.5947      1.00000
      3     -24.5853      1.00000
      4     -24.5379      1.00000
      5     -24.1742      1.00000
      6     -24.1079      1.00000
      7     -23.1460      1.00000
      8     -23.0494      1.00000
      9     -22.9393      1.00000
     10     -22.8817      1.00000
     11     -22.7076      1.00000
     12     -22.6613      1.00000
     13     -22.2496      1.00000
     14     -22.2292      1.00000
     15     -22.2234      1.00000
     16     -22.1991      1.00000
     17     -21.8161      1.00000
     18     -21.7352      1.00000
     19     -18.5020      1.00000
     20     -18.4194      1.00000
     21     -18.3945      1.00000
     22     -17.9174      1.00000
     23     -16.6517      1.00000
     24     -16.5261      1.00000
     25     -16.5077      1.00000
     26     -15.1859      1.00000
     27     -15.0911      1.00000
     28     -15.0478      1.00000
     29     -14.0391      1.00000
     30     -13.8711      1.00000
     31     -13.8334      1.00000
     32     -12.9023      1.00000
     33     -12.2907      1.00000
     34     -12.2421      1.00000
     35     -12.2297      1.00000
     36     -11.9318      1.00000
     37     -11.8011      1.00000
     38     -11.6074      1.00000
     39     -11.3822      1.00000
     40     -11.0767      1.00000
     41     -10.8695      1.00000
     42     -10.5282      1.00000
     43     -10.3723      1.00000
     44     -10.3016      1.00000
     45     -10.2241      1.00000
     46     -10.0429      1.00000
     47      -9.9771      1.00000
     48      -9.8061      1.00000
     49      -9.7056      1.00000
     50      -9.6030      1.00000
     51      -9.4964      1.00000
     52      -9.3139      1.00000
     53      -9.2552      1.00000
     54      -9.1595      1.00000
     55      -9.0542      1.00000
     56      -9.0224      1.00000
     57      -8.9347      1.00000
     58      -8.8350      1.00000
     59      -8.7312      1.00000
     60      -8.4988      1.00000
     61      -8.4419      1.00000
     62      -8.3947      1.00000
     63      -8.2787      1.00000
     64      -8.1055      1.00000
     65      -8.0014      1.00000
     66      -7.9240      1.00000
     67      -7.8169      1.00000
     68      -7.7692      1.00000
     69      -7.6900      1.00000
     70      -7.6562      1.00000
     71      -7.6182      1.00000
     72      -7.5547      1.00000
     73      -7.5199      1.00000
     74      -7.4912      1.00000
     75      -7.4708      1.00000
     76      -7.3282      1.00000
     77      -7.1643      1.00000
     78      -6.8621      1.00000
     79      -6.7607      1.00000
     80      -6.6894      1.00000
     81      -6.3572      1.00000
     82      -6.0197      1.00000
     83      -5.9965      1.00000
     84      -5.8233      1.00000
     85      -5.7715      1.00000
     86      -5.6768      1.00000
     87      -5.6078      1.00000
     88      -5.5136      1.00000
     89      -5.4853      1.00000
     90      -5.4145      1.00000
     91      -5.3675      1.00000
     92      -5.3366      1.00000
     93      -5.3315      1.00000
     94      -5.2947      1.00000
     95      -5.2360      1.00000
     96      -5.2009      1.00000
     97      -5.0638      1.00000
     98      -5.0250      1.00000
     99      -4.9769      1.00000
    100      -4.8989      1.00000
    101      -4.8857      1.00000
    102      -4.7517      1.00000
    103      -4.6916      1.00000
    104      -4.6141      1.00000
    105      -4.5930      1.00000
    106      -4.5319      1.00000
    107      -4.4811      1.00000
    108      -4.4431      1.00000
    109      -4.3779      1.00000
    110      -4.2050      1.00000
    111      -4.1448      1.00000
    112      -3.9435      1.00000
    113      -3.8945      1.00000
    114      -3.8207      1.00000
    115      -3.7052      1.00000
    116      -3.6600      1.00000
    117      -3.5644      1.00000
    118      -3.4684      1.00000
    119      -3.3877      1.00000
    120      -3.1703      1.00000
    121      -3.1404      1.00000
    122      -3.0912      1.00000
    123      -3.0398      1.00000
    124      -2.9327      1.00000
    125      -2.8532      1.00000
    126      -2.7688      1.00000
    127      -2.6788      1.00000
    128      -2.6103      1.00000
    129      -2.5428      1.00000
    130      -2.5080      1.00000
    131      -2.4916      1.00000
    132      -2.3879      1.00000
    133      -2.3513      1.00000
    134      -2.3408      1.00000
    135      -2.3143      1.00000
    136      -2.2581      1.00000
    137      -2.2023      1.00000
    138      -2.1611      1.00000
    139      -2.0933      1.00000
    140      -2.0747      1.00000
    141      -1.9745      1.00000
    142      -1.8588      1.00000
    143      -1.3763      0.00000
    144      -1.1014      0.00000
    145      -1.0356      0.00000
    146      -0.8957      0.00000
    147      -0.8375      0.00000
    148      -0.7662      0.00000
    149      -0.4671      0.00000
    150       0.1112      0.00000
    151       0.2053      0.00000
    152       0.2626      0.00000
    153       1.6617      0.00000
    154       1.7730      0.00000
    155       1.8127      0.00000
    156       1.9127      0.00000
    157       1.9483      0.00000
    158       2.0101      0.00000
    159       2.4509      0.00000
    160       2.8554      0.00000
    161       3.0006      0.00000
    162       3.1047      0.00000
    163       3.3795      0.00000
    164       3.4877      0.00000
    165       3.5938      0.00000
    166       3.6202      0.00000
    167       3.9076      0.00000
    168       4.1446      0.00000
    169       4.3594      0.00000
    170       4.4386      0.00000
    171       4.5238      0.00000
    172       4.6162      0.00000
    173       4.7877      0.00000
    174       4.8885      0.00000
    175       4.9413      0.00000
    176       5.0945      0.00000
    177       5.1152      0.00000
    178       5.3823      0.00000
    179       5.4843      0.00000
    180       5.6588      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6704      1.00000
      2     -24.6149      1.00000
      3     -24.5938      1.00000
      4     -24.5291      1.00000
      5     -24.1662      1.00000
      6     -24.1072      1.00000
      7     -23.1776      1.00000
      8     -23.0619      1.00000
      9     -22.9807      1.00000
     10     -22.8944      1.00000
     11     -22.7363      1.00000
     12     -22.6811      1.00000
     13     -22.2375      1.00000
     14     -22.2240      1.00000
     15     -22.1944      1.00000
     16     -22.1780      1.00000
     17     -21.8014      1.00000
     18     -21.7165      1.00000
     19     -18.4956      1.00000
     20     -18.4031      1.00000
     21     -18.3889      1.00000
     22     -17.9163      1.00000
     23     -16.6469      1.00000
     24     -16.5236      1.00000
     25     -16.5088      1.00000
     26     -15.1945      1.00000
     27     -15.1069      1.00000
     28     -15.0684      1.00000
     29     -14.0124      1.00000
     30     -13.8406      1.00000
     31     -13.8101      1.00000
     32     -12.9057      1.00000
     33     -12.2960      1.00000
     34     -12.2191      1.00000
     35     -12.1844      1.00000
     36     -11.9578      1.00000
     37     -11.7839      1.00000
     38     -11.6941      1.00000
     39     -11.3684      1.00000
     40     -11.0953      1.00000
     41     -10.9564      1.00000
     42     -10.4929      1.00000
     43     -10.3328      1.00000
     44     -10.2652      1.00000
     45     -10.2487      1.00000
     46     -10.0652      1.00000
     47      -9.9612      1.00000
     48      -9.8814      1.00000
     49      -9.7612      1.00000
     50      -9.6556      1.00000
     51      -9.4422      1.00000
     52      -9.2632      1.00000
     53      -9.2601      1.00000
     54      -9.0964      1.00000
     55      -8.9997      1.00000
     56      -8.9616      1.00000
     57      -8.8437      1.00000
     58      -8.7959      1.00000
     59      -8.6998      1.00000
     60      -8.6022      1.00000
     61      -8.4889      1.00000
     62      -8.4419      1.00000
     63      -8.3842      1.00000
     64      -8.2553      1.00000
     65      -8.1285      1.00000
     66      -7.9585      1.00000
     67      -7.8696      1.00000
     68      -7.8551      1.00000
     69      -7.7941      1.00000
     70      -7.7380      1.00000
     71      -7.6924      1.00000
     72      -7.5859      1.00000
     73      -7.4515      1.00000
     74      -7.3771      1.00000
     75      -7.3159      1.00000
     76      -7.1889      1.00000
     77      -7.0848      1.00000
     78      -6.7737      1.00000
     79      -6.6099      1.00000
     80      -6.4997      1.00000
     81      -6.3575      1.00000
     82      -6.0579      1.00000
     83      -6.0177      1.00000
     84      -5.9231      1.00000
     85      -5.8190      1.00000
     86      -5.6845      1.00000
     87      -5.5941      1.00000
     88      -5.5355      1.00000
     89      -5.4974      1.00000
     90      -5.4438      1.00000
     91      -5.3814      1.00000
     92      -5.3318      1.00000
     93      -5.3168      1.00000
     94      -5.2416      1.00000
     95      -5.1486      1.00000
     96      -5.1393      1.00000
     97      -5.0314      1.00000
     98      -5.0057      1.00000
     99      -4.9208      1.00000
    100      -4.8689      1.00000
    101      -4.8057      1.00000
    102      -4.7709      1.00000
    103      -4.6946      1.00000
    104      -4.6638      1.00000
    105      -4.5918      1.00000
    106      -4.5464      1.00000
    107      -4.5029      1.00000
    108      -4.4398      1.00000
    109      -4.3345      1.00000
    110      -4.2235      1.00000
    111      -4.1639      1.00000
    112      -4.0171      1.00000
    113      -3.9287      1.00000
    114      -3.8769      1.00000
    115      -3.7244      1.00000
    116      -3.5895      1.00000
    117      -3.5032      1.00000
    118      -3.4735      1.00000
    119      -3.4277      1.00000
    120      -3.2135      1.00000
    121      -3.1509      1.00000
    122      -3.0863      1.00000
    123      -3.0548      1.00000
    124      -2.9804      1.00000
    125      -2.8722      1.00000
    126      -2.7907      1.00000
    127      -2.7159      1.00000
    128      -2.6528      1.00000
    129      -2.5931      1.00000
    130      -2.5425      1.00000
    131      -2.4967      1.00000
    132      -2.4176      1.00000
    133      -2.3540      1.00000
    134      -2.3180      1.00000
    135      -2.2904      1.00000
    136      -2.2222      1.00000
    137      -2.1920      1.00000
    138      -2.1288      1.00000
    139      -2.1152      1.00000
    140      -2.0789      1.00000
    141      -1.9288      1.00000
    142      -1.8960      1.00000
    143      -1.3433      0.00000
    144      -1.2009      0.00000
    145      -1.0449      0.00000
    146      -0.8970      0.00000
    147      -0.8446      0.00000
    148      -0.7583      0.00000
    149      -0.4685      0.00000
    150      -0.0372      0.00000
    151       0.0883      0.00000
    152       0.1976      0.00000
    153       1.7425      0.00000
    154       1.8289      0.00000
    155       1.8854      0.00000
    156       1.9263      0.00000
    157       2.0129      0.00000
    158       2.0716      0.00000
    159       2.7487      0.00000
    160       3.0121      0.00000
    161       3.2155      0.00000
    162       3.4067      0.00000
    163       3.4853      0.00000
    164       3.5953      0.00000
    165       3.6767      0.00000
    166       3.7454      0.00000
    167       3.8673      0.00000
    168       3.9719      0.00000
    169       4.2299      0.00000
    170       4.3177      0.00000
    171       4.4548      0.00000
    172       4.5685      0.00000
    173       4.6641      0.00000
    174       4.7541      0.00000
    175       4.8730      0.00000
    176       4.9617      0.00000
    177       5.0328      0.00000
    178       5.1274      0.00000
    179       5.2502      0.00000
    180       5.3009      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6704      1.00000
      2     -24.6149      1.00000
      3     -24.5938      1.00000
      4     -24.5291      1.00000
      5     -24.1662      1.00000
      6     -24.1072      1.00000
      7     -23.1776      1.00000
      8     -23.0620      1.00000
      9     -22.9806      1.00000
     10     -22.8942      1.00000
     11     -22.7365      1.00000
     12     -22.6811      1.00000
     13     -22.2374      1.00000
     14     -22.2237      1.00000
     15     -22.1950      1.00000
     16     -22.1777      1.00000
     17     -21.8014      1.00000
     18     -21.7165      1.00000
     19     -18.4945      1.00000
     20     -18.4042      1.00000
     21     -18.3891      1.00000
     22     -17.9162      1.00000
     23     -16.6465      1.00000
     24     -16.5237      1.00000
     25     -16.5090      1.00000
     26     -15.1825      1.00000
     27     -15.1173      1.00000
     28     -15.0715      1.00000
     29     -14.0061      1.00000
     30     -13.8421      1.00000
     31     -13.8139      1.00000
     32     -12.9057      1.00000
     33     -12.2939      1.00000
     34     -12.2226      1.00000
     35     -12.1859      1.00000
     36     -11.9700      1.00000
     37     -11.7724      1.00000
     38     -11.6651      1.00000
     39     -11.3765      1.00000
     40     -11.1061      1.00000
     41     -10.9712      1.00000
     42     -10.5130      1.00000
     43     -10.3745      1.00000
     44     -10.2662      1.00000
     45     -10.1782      1.00000
     46     -10.0812      1.00000
     47      -9.9052      1.00000
     48      -9.8610      1.00000
     49      -9.8028      1.00000
     50      -9.6879      1.00000
     51      -9.4150      1.00000
     52      -9.2819      1.00000
     53      -9.2081      1.00000
     54      -9.0959      1.00000
     55      -9.0209      1.00000
     56      -8.9630      1.00000
     57      -8.8585      1.00000
     58      -8.7927      1.00000
     59      -8.7220      1.00000
     60      -8.6453      1.00000
     61      -8.4644      1.00000
     62      -8.4334      1.00000
     63      -8.3681      1.00000
     64      -8.2460      1.00000
     65      -8.1265      1.00000
     66      -7.9882      1.00000
     67      -7.8890      1.00000
     68      -7.8243      1.00000
     69      -7.7803      1.00000
     70      -7.7383      1.00000
     71      -7.6877      1.00000
     72      -7.5891      1.00000
     73      -7.4620      1.00000
     74      -7.3835      1.00000
     75      -7.3080      1.00000
     76      -7.1786      1.00000
     77      -7.0708      1.00000
     78      -6.8031      1.00000
     79      -6.5950      1.00000
     80      -6.4924      1.00000
     81      -6.3799      1.00000
     82      -6.0483      1.00000
     83      -6.0199      1.00000
     84      -5.9328      1.00000
     85      -5.7967      1.00000
     86      -5.6896      1.00000
     87      -5.6145      1.00000
     88      -5.5294      1.00000
     89      -5.4598      1.00000
     90      -5.4387      1.00000
     91      -5.3856      1.00000
     92      -5.3237      1.00000
     93      -5.3053      1.00000
     94      -5.2723      1.00000
     95      -5.1550      1.00000
     96      -5.1265      1.00000
     97      -5.0486      1.00000
     98      -5.0148      1.00000
     99      -4.9414      1.00000
    100      -4.8897      1.00000
    101      -4.8267      1.00000
    102      -4.7936      1.00000
    103      -4.6605      1.00000
    104      -4.6476      1.00000
    105      -4.5782      1.00000
    106      -4.5391      1.00000
    107      -4.4934      1.00000
    108      -4.3893      1.00000
    109      -4.3507      1.00000
    110      -4.2360      1.00000
    111      -4.1661      1.00000
    112      -4.0270      1.00000
    113      -3.9279      1.00000
    114      -3.8722      1.00000
    115      -3.7249      1.00000
    116      -3.5935      1.00000
    117      -3.4992      1.00000
    118      -3.4713      1.00000
    119      -3.4295      1.00000
    120      -3.2043      1.00000
    121      -3.1719      1.00000
    122      -3.1072      1.00000
    123      -3.0287      1.00000
    124      -2.9862      1.00000
    125      -2.8809      1.00000
    126      -2.7804      1.00000
    127      -2.7097      1.00000
    128      -2.6424      1.00000
    129      -2.6043      1.00000
    130      -2.5387      1.00000
    131      -2.4981      1.00000
    132      -2.4262      1.00000
    133      -2.3555      1.00000
    134      -2.3188      1.00000
    135      -2.2878      1.00000
    136      -2.2125      1.00000
    137      -2.2005      1.00000
    138      -2.1384      1.00000
    139      -2.1047      1.00000
    140      -2.0886      1.00000
    141      -1.9266      1.00000
    142      -1.8897      1.00000
    143      -1.3411      0.00000
    144      -1.1929      0.00000
    145      -1.0494      0.00000
    146      -0.8976      0.00000
    147      -0.8458      0.00000
    148      -0.7613      0.00000
    149      -0.4658      0.00000
    150      -0.0380      0.00000
    151       0.0816      0.00000
    152       0.2020      0.00000
    153       1.7446      0.00000
    154       1.8392      0.00000
    155       1.8730      0.00000
    156       1.9574      0.00000
    157       1.9955      0.00000
    158       2.0597      0.00000
    159       2.7519      0.00000
    160       3.0043      0.00000
    161       3.1948      0.00000
    162       3.3749      0.00000
    163       3.5417      0.00000
    164       3.6169      0.00000
    165       3.6686      0.00000
    166       3.7750      0.00000
    167       3.8685      0.00000
    168       4.0448      0.00000
    169       4.1755      0.00000
    170       4.2913      0.00000
    171       4.3813      0.00000
    172       4.5176      0.00000
    173       4.6307      0.00000
    174       4.7856      0.00000
    175       4.8558      0.00000
    176       4.9580      0.00000
    177       5.0703      0.00000
    178       5.1616      0.00000
    179       5.2993      0.00000
    180       5.4092      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7193      1.00000
      2     -24.5947      1.00000
      3     -24.5853      1.00000
      4     -24.5379      1.00000
      5     -24.1742      1.00000
      6     -24.1079      1.00000
      7     -23.1460      1.00000
      8     -23.0495      1.00000
      9     -22.9392      1.00000
     10     -22.8816      1.00000
     11     -22.7078      1.00000
     12     -22.6613      1.00000
     13     -22.2493      1.00000
     14     -22.2290      1.00000
     15     -22.2239      1.00000
     16     -22.1990      1.00000
     17     -21.8161      1.00000
     18     -21.7352      1.00000
     19     -18.5007      1.00000
     20     -18.4207      1.00000
     21     -18.3945      1.00000
     22     -17.9174      1.00000
     23     -16.6512      1.00000
     24     -16.5263      1.00000
     25     -16.5078      1.00000
     26     -15.1752      1.00000
     27     -15.1003      1.00000
     28     -15.0508      1.00000
     29     -14.0333      1.00000
     30     -13.8729      1.00000
     31     -13.8364      1.00000
     32     -12.9023      1.00000
     33     -12.2889      1.00000
     34     -12.2433      1.00000
     35     -12.2325      1.00000
     36     -11.9638      1.00000
     37     -11.7265      1.00000
     38     -11.6130      1.00000
     39     -11.4193      1.00000
     40     -11.0524      1.00000
     41     -10.9019      1.00000
     42     -10.5490      1.00000
     43     -10.4096      1.00000
     44     -10.2843      1.00000
     45     -10.1541      1.00000
     46     -10.0529      1.00000
     47      -9.9367      1.00000
     48      -9.8599      1.00000
     49      -9.7028      1.00000
     50      -9.6377      1.00000
     51      -9.4296      1.00000
     52      -9.3194      1.00000
     53      -9.2669      1.00000
     54      -9.1375      1.00000
     55      -9.0448      1.00000
     56      -9.0186      1.00000
     57      -8.9652      1.00000
     58      -8.8357      1.00000
     59      -8.7497      1.00000
     60      -8.5639      1.00000
     61      -8.4405      1.00000
     62      -8.3197      1.00000
     63      -8.2628      1.00000
     64      -8.1362      1.00000
     65      -8.0180      1.00000
     66      -7.8934      1.00000
     67      -7.8285      1.00000
     68      -7.7955      1.00000
     69      -7.6821      1.00000
     70      -7.6337      1.00000
     71      -7.6107      1.00000
     72      -7.5657      1.00000
     73      -7.5193      1.00000
     74      -7.4848      1.00000
     75      -7.4689      1.00000
     76      -7.3409      1.00000
     77      -7.1428      1.00000
     78      -6.8845      1.00000
     79      -6.7516      1.00000
     80      -6.6834      1.00000
     81      -6.3795      1.00000
     82      -6.0126      1.00000
     83      -5.9851      1.00000
     84      -5.8318      1.00000
     85      -5.7531      1.00000
     86      -5.6647      1.00000
     87      -5.6178      1.00000
     88      -5.5238      1.00000
     89      -5.4802      1.00000
     90      -5.4123      1.00000
     91      -5.3893      1.00000
     92      -5.3361      1.00000
     93      -5.3082      1.00000
     94      -5.2873      1.00000
     95      -5.2621      1.00000
     96      -5.1630      1.00000
     97      -5.1230      1.00000
     98      -5.0099      1.00000
     99      -4.9950      1.00000
    100      -4.9132      1.00000
    101      -4.8623      1.00000
    102      -4.7442      1.00000
    103      -4.6835      1.00000
    104      -4.6216      1.00000
    105      -4.5976      1.00000
    106      -4.5343      1.00000
    107      -4.4973      1.00000
    108      -4.4477      1.00000
    109      -4.3364      1.00000
    110      -4.2027      1.00000
    111      -4.1396      1.00000
    112      -3.9434      1.00000
    113      -3.8823      1.00000
    114      -3.8313      1.00000
    115      -3.7099      1.00000
    116      -3.6562      1.00000
    117      -3.5634      1.00000
    118      -3.4627      1.00000
    119      -3.3797      1.00000
    120      -3.2159      1.00000
    121      -3.1512      1.00000
    122      -3.0830      1.00000
    123      -3.0245      1.00000
    124      -2.9312      1.00000
    125      -2.8607      1.00000
    126      -2.7696      1.00000
    127      -2.6452      1.00000
    128      -2.6166      1.00000
    129      -2.5491      1.00000
    130      -2.5060      1.00000
    131      -2.4991      1.00000
    132      -2.3902      1.00000
    133      -2.3535      1.00000
    134      -2.3397      1.00000
    135      -2.3146      1.00000
    136      -2.2609      1.00000
    137      -2.2041      1.00000
    138      -2.1337      1.00000
    139      -2.1185      1.00000
    140      -2.0878      1.00000
    141      -1.9672      1.00000
    142      -1.8515      1.00000
    143      -1.3779      0.00000
    144      -1.0815      0.00000
    145      -1.0359      0.00000
    146      -0.9064      0.00000
    147      -0.8370      0.00000
    148      -0.7729      0.00000
    149      -0.4651      0.00000
    150       0.1135      0.00000
    151       0.1948      0.00000
    152       0.2679      0.00000
    153       1.6733      0.00000
    154       1.7617      0.00000
    155       1.8223      0.00000
    156       1.9101      0.00000
    157       1.9704      0.00000
    158       1.9833      0.00000
    159       2.4472      0.00000
    160       2.8532      0.00000
    161       2.9836      0.00000
    162       3.1305      0.00000
    163       3.4059      0.00000
    164       3.5098      0.00000
    165       3.5781      0.00000
    166       3.6220      0.00000
    167       3.8518      0.00000
    168       4.1572      0.00000
    169       4.3424      0.00000
    170       4.4202      0.00000
    171       4.5666      0.00000
    172       4.6042      0.00000
    173       4.7311      0.00000
    174       4.8656      0.00000
    175       4.9438      0.00000
    176       5.1607      0.00000
    177       5.2369      0.00000
    178       5.3725      0.00000
    179       5.4847      0.00000
    180       5.5709      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
 -9.638   0.093  -0.141   0.059  -0.035  -9.929   0.089  -0.134
  0.093  -9.344  -0.010   0.323   0.100   0.089  -9.648  -0.010
 -0.141  -0.010  -8.813   0.102  -0.374  -0.134  -0.010  -9.141
  0.059   0.323   0.102  -8.844   0.161   0.057   0.309   0.098
 -0.035   0.100  -0.374   0.161  -9.534  -0.034   0.096  -0.357
 -9.929   0.089  -0.134   0.057  -0.034 -10.164   0.086  -0.128
  0.089  -9.648  -0.010   0.309   0.096   0.086  -9.896  -0.009
 -0.134  -0.010  -9.141   0.098  -0.357  -0.128  -0.009  -9.413
  0.057   0.309   0.098  -9.171   0.154   0.054   0.295   0.094
 -0.034   0.096  -0.357   0.154  -9.830  -0.033   0.092  -0.341
 -0.062   0.004  -0.092  -0.038  -0.085  -0.060   0.003  -0.089
 -0.107   0.007  -0.160  -0.066  -0.149  -0.105   0.006  -0.156
 -0.005   0.009  -0.012  -0.000  -0.020  -0.006   0.009  -0.012
 -0.000   0.010   0.003  -0.004  -0.003  -0.000   0.009   0.003
  0.010  -0.000  -0.003   0.003   0.006   0.010  -0.000  -0.002
 -0.009   0.014  -0.017  -0.001  -0.030  -0.009   0.014  -0.017
 -0.001   0.017   0.004  -0.006  -0.005  -0.001   0.017   0.004
  0.017  -0.001  -0.001   0.005   0.005   0.016  -0.001  -0.001
 pseudopotential strength for first ion, spin component:           2
 -8.160   0.078  -0.171  -0.016  -0.026  -8.521   0.075  -0.164
  0.078  -8.012   0.009   0.022  -0.048   0.075  -8.380   0.009
 -0.171   0.009  -7.872   0.012  -0.127  -0.164   0.009  -8.247
 -0.016   0.022   0.012  -7.753   0.054  -0.016   0.021   0.011
 -0.026  -0.048  -0.127   0.054  -8.207  -0.025  -0.046  -0.121
 -8.521   0.075  -0.164  -0.016  -0.025  -8.823   0.072  -0.157
  0.075  -8.380   0.009   0.021  -0.046   0.072  -8.689   0.009
 -0.164   0.009  -8.247   0.011  -0.121  -0.157   0.009  -8.562
 -0.016   0.021   0.011  -8.132   0.051  -0.016   0.019   0.011
 -0.025  -0.046  -0.121   0.051  -8.567  -0.024  -0.044  -0.116
 -0.018  -0.010  -0.033  -0.015  -0.019  -0.017  -0.010  -0.032
 -0.030  -0.017  -0.056  -0.025  -0.031  -0.029  -0.018  -0.054
  0.010  -0.009   0.007   0.002   0.016   0.008  -0.008   0.006
  0.002  -0.010   0.000   0.003   0.003   0.002  -0.010  -0.000
 -0.006   0.002  -0.006  -0.002   0.004  -0.006   0.002  -0.006
  0.012  -0.011   0.008   0.002   0.019   0.010  -0.010   0.007
  0.002  -0.010   0.001   0.003   0.004   0.002  -0.009   0.000
 -0.005   0.002  -0.007  -0.002   0.003  -0.005   0.002  -0.006
 total augmentation occupancy for first ion, spin component:           1
  7.655  -0.070   0.931  -0.548   1.647  -6.237   0.074  -0.981   0.864  -2.032   0.962  -0.116   0.723   0.230   0.234  -0.105
 -0.070   5.659  -0.240  -0.173  -0.310   0.076  -3.644   0.223   0.648   0.510   0.486  -0.063  -0.495  -0.031   0.239   0.053
  0.931  -0.240   6.271  -0.312   1.431  -1.092   0.246  -3.845   0.405  -1.924   1.563  -0.193   0.481   0.246  -0.660  -0.061
 -0.548  -0.173  -0.312   6.045  -0.284   0.809   0.586   0.363  -3.796   0.506   0.804  -0.099   0.299  -0.522  -0.021  -0.047
  1.647  -0.310   1.431  -0.284   7.198  -2.003   0.516  -1.928   0.577  -5.470   1.079  -0.132   0.936   0.242  -0.235  -0.123
 -6.237   0.076  -1.092   0.809  -2.003   6.324  -0.084   1.163  -1.013   2.318  -1.083   0.162  -0.812  -0.249  -0.173   0.131
  0.074  -3.644   0.246   0.586   0.516  -0.084   3.318  -0.239  -0.861  -0.630  -0.421   0.084   0.549   0.061  -0.248  -0.075
 -0.981   0.223  -3.845   0.363  -1.928   1.163  -0.239   3.340  -0.406   2.264  -1.584   0.256  -0.551  -0.235   0.641   0.080
  0.864   0.648   0.405  -3.796   0.577  -1.013  -0.861  -0.406   3.336  -0.691  -0.690   0.119  -0.278   0.477   0.036   0.053
 -2.032   0.510  -1.924   0.506  -5.470   2.318  -0.630   2.264  -0.691   5.394  -1.239   0.181  -1.074  -0.265   0.255   0.165
  0.962   0.486   1.563   0.804   1.079  -1.083  -0.421  -1.584  -0.690  -1.239   2.441  -0.488   0.280   0.068  -0.122  -0.056
 -0.116  -0.063  -0.193  -0.099  -0.132   0.162   0.084   0.256   0.119   0.181  -0.488   0.143  -0.052  -0.008   0.018   0.021
  0.723  -0.495   0.481   0.299   0.936  -0.812   0.549  -0.551  -0.278  -1.074   0.280  -0.052   0.574  -0.058  -0.098  -0.095
  0.230  -0.031   0.246  -0.522   0.242  -0.249   0.061  -0.235   0.477  -0.265   0.068  -0.008  -0.058   0.247  -0.050   0.010
  0.234   0.239  -0.660  -0.021  -0.235  -0.173  -0.248   0.641   0.036   0.255  -0.122   0.018  -0.098  -0.050   0.386   0.016
 -0.105   0.053  -0.061  -0.047  -0.123   0.131  -0.075   0.080   0.053   0.165  -0.056   0.021  -0.095   0.010   0.016   0.024
 -0.040  -0.035  -0.043   0.082  -0.034   0.048   0.016   0.045  -0.088   0.042  -0.012   0.003   0.011  -0.038   0.010  -0.002
 -0.057  -0.040   0.081  -0.010   0.057   0.048   0.047  -0.102   0.004  -0.053   0.021  -0.008   0.016   0.011  -0.063  -0.005
 total augmentation occupancy for first ion, spin component:           2
  5.296  -0.243   0.286  -0.544   0.324  -3.656   0.178  -0.313   0.382  -0.281   0.191   0.089   0.228   0.081  -0.033   0.020
 -0.243   3.700   0.123  -1.740  -0.708   0.176  -2.440  -0.060   1.113   0.446  -0.101   0.007  -0.210  -0.057   0.054  -0.018
  0.286   0.123   1.347  -0.647   1.782  -0.247  -0.099  -0.905   0.439  -1.260   0.131   0.066   0.155   0.052  -0.011   0.013
 -0.544  -1.740  -0.647   2.016  -0.839   0.403   1.169   0.451  -1.308   0.617  -0.085  -0.027  -0.018   0.001  -0.004   0.000
  0.324  -0.708   1.782  -0.839   4.350  -0.315   0.439  -1.231   0.561  -3.010   0.316   0.103   0.375   0.104  -0.074   0.031
 -3.656   0.176  -0.247   0.403  -0.315   2.446  -0.128   0.245  -0.286   0.266  -0.133  -0.069  -0.167  -0.060   0.017  -0.013
  0.178  -2.440  -0.099   1.169   0.439  -0.128   1.522   0.048  -0.737  -0.272   0.068  -0.013   0.138   0.031  -0.036   0.011
 -0.313  -0.060  -0.905   0.451  -1.231   0.245   0.048   0.546  -0.307   0.860  -0.092  -0.055  -0.112  -0.041   0.012  -0.006
  0.382   1.113   0.439  -1.308   0.561  -0.286  -0.737  -0.307   0.786  -0.412   0.056   0.012   0.013   0.006   0.001   0.000
 -0.281   0.446  -1.260   0.617  -3.010   0.266  -0.272   0.860  -0.412   2.005  -0.219  -0.075  -0.261  -0.075   0.056  -0.018
  0.191  -0.101   0.131  -0.085   0.316  -0.133   0.068  -0.092   0.056  -0.219  -0.110   0.061   0.040   0.008  -0.002  -0.003
  0.089   0.007   0.066  -0.027   0.103  -0.069  -0.013  -0.055   0.012  -0.075   0.061  -0.010   0.009   0.004  -0.002   0.002
  0.228  -0.210   0.155  -0.018   0.375  -0.167   0.138  -0.112   0.013  -0.261   0.040   0.009   0.049   0.019  -0.010   0.005
  0.081  -0.057   0.052   0.001   0.104  -0.060   0.031  -0.041   0.006  -0.075   0.008   0.004   0.019  -0.006  -0.004  -0.001
 -0.033   0.054  -0.011  -0.004  -0.074   0.017  -0.036   0.012   0.001   0.056  -0.002  -0.002  -0.010  -0.004  -0.010  -0.001
  0.020  -0.018   0.013   0.000   0.031  -0.013   0.011  -0.006   0.000  -0.018  -0.003   0.002   0.005  -0.001  -0.001   0.000
  0.001  -0.015  -0.000   0.004   0.003  -0.001   0.008   0.000   0.000  -0.001  -0.000  -0.000  -0.001   0.002  -0.000   0.001
 -0.011   0.005  -0.007  -0.002   0.001   0.005  -0.004   0.005   0.001  -0.001   0.001  -0.000  -0.001  -0.000   0.004  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.440   0.582   8.248   9.270
  2        0.361   0.437   8.314   9.112
  3        0.406   0.484   8.312   9.202
  4        0.364   0.435   8.325   9.123
  5        0.323   0.390   8.195   8.908
  6        0.374   0.445   8.333   9.153
  7        0.638   0.049   0.000   0.687
  8        0.638   0.048   0.000   0.686
  9        0.635   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        0.639   0.049   0.000   0.687
 13        0.632   0.046   0.000   0.678
 14        0.643   0.044   0.000   0.687
 15        0.639   0.044   0.000   0.683
 16        0.641   0.043   0.000   0.684
 17        0.863   1.785   0.000   2.648
 18        0.865   1.776   0.000   2.641
 19        0.863   1.787   0.000   2.650
 20        0.864   1.781   0.000   2.645
 21        0.860   1.759   0.000   2.618
 22        0.863   1.785   0.000   2.648
 23        0.856   1.729   0.000   2.585
 24        0.852   1.721   0.000   2.573
 25        0.858   1.725   0.000   2.583
 26        0.853   1.724   0.000   2.577
 27        0.853   1.717   0.000   2.570
 28        0.853   1.720   0.000   2.572
 29        0.875   1.780   0.000   2.655
 30        0.873   1.774   0.000   2.647
 31        0.877   1.773   0.000   2.650
 32        0.874   1.768   0.000   2.642
 33        0.876   1.777   0.000   2.653
 34        0.873   1.772   0.000   2.645
 35        0.862   1.702   0.000   2.563
 36        0.863   1.706   0.000   2.569
 37        0.861   1.706   0.000   2.567
 38        0.862   1.707   0.000   2.569
 39        0.860   1.693   0.000   2.553
 40        0.862   1.704   0.000   2.566
 41        0.842   1.809   0.000   2.650
 42        1.575   3.547   0.000   5.122
 43        1.573   3.567   0.000   5.139
 44        1.564   3.562   0.000   5.127
 45        1.573   3.564   0.000   5.137
 46        1.572   3.566   0.000   5.138
 47        1.572   3.566   0.000   5.138
 48        1.571   3.556   0.000   5.127
 49        1.573   3.553   0.000   5.126
 50        1.570   3.577   0.000   5.147
 51        1.572   3.557   0.000   5.129
 52        1.574   3.537   0.000   5.111
 53        1.572   3.552   0.000   5.124
 54        1.557   3.541   0.000   5.099
 55        1.557   3.505   0.000   5.062
 56        1.572   3.508   0.000   5.080
 57        1.560   3.501   0.000   5.061
 58        1.558   3.523   0.000   5.082
 59        1.557   3.506   0.000   5.063
 60        1.599   3.230   0.000   4.830
------------------------------------------------
tot       60.033 113.937  49.727 223.697
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.039   1.360   1.419
  2       -0.017  -0.003  -0.293  -0.313
  3       -0.001  -0.001  -0.232  -0.234
  4        0.009   0.002   0.063   0.074
  5       -0.014  -0.007  -1.467  -1.489
  6       -0.009  -0.002  -0.077  -0.088
  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        0.001  -0.000   0.000   0.000
 11       -0.000   0.000   0.000  -0.000
 12        0.000  -0.000   0.000   0.000
 13        0.001   0.001   0.000   0.002
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.005   0.000   0.005
 18       -0.001  -0.007   0.000  -0.008
 19       -0.001  -0.016   0.000  -0.017
 20        0.001   0.005   0.000   0.006
 21        0.000   0.002   0.000   0.002
 22       -0.000  -0.004   0.000  -0.005
 23        0.000   0.004   0.000   0.004
 24       -0.001  -0.007   0.000  -0.008
 25        0.001   0.001   0.000   0.002
 26       -0.002  -0.030   0.000  -0.032
 27       -0.001  -0.007   0.000  -0.008
 28        0.000   0.005   0.000   0.005
 29       -0.000  -0.003   0.000  -0.003
 30        0.000   0.005   0.000   0.005
 31        0.000   0.001   0.000   0.001
 32       -0.001  -0.023   0.000  -0.024
 33       -0.001  -0.001   0.000  -0.001
 34       -0.000  -0.004   0.000  -0.004
 35        0.001   0.002   0.000   0.003
 36        0.000   0.002   0.000   0.002
 37        0.001   0.006   0.000   0.007
 38        0.000   0.002   0.000   0.002
 39       -0.000   0.000   0.000  -0.000
 40       -0.000  -0.002   0.000  -0.003
 41        0.001   0.008   0.000   0.008
 42        0.006   0.053   0.000   0.058
 43       -0.002  -0.006   0.000  -0.008
 44       -0.007  -0.047   0.000  -0.054
 45        0.001   0.008   0.000   0.009
 46       -0.004  -0.044   0.000  -0.048
 47       -0.001  -0.023   0.000  -0.024
 48       -0.002  -0.051   0.000  -0.053
 49        0.000  -0.017   0.000  -0.017
 50        0.007   0.024   0.000   0.031
 51        0.000  -0.013   0.000  -0.012
 52       -0.001  -0.006   0.000  -0.007
 53       -0.000   0.014   0.000   0.013
 54       -0.002   0.012   0.000   0.010
 55        0.000   0.016   0.000   0.017
 56       -0.002  -0.072   0.000  -0.074
 57       -0.001  -0.010   0.000  -0.011
 58       -0.007  -0.052   0.000  -0.059
 59        0.001  -0.012   0.000  -0.011
 60        0.010   0.835   0.000   0.845
------------------------------------------------
tot       -0.016   0.579  -0.646  -0.084
 
    FORLOC:  cpu time    0.0131: real time    0.0131
    FORNL :  cpu time    3.3714: real time    3.3736
    STRESS:  cpu time    4.1910: real time    4.1951
    FORCOR:  cpu time    0.1548: real time    0.1566
    OFIELD:  cpu time    0.0004: real time    0.0009

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

         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)   -4.91583

 E6    (eV) :    -3.3585
 E8    (eV) :    -1.5573
 % E8        : 31.68
    FORVDW:  cpu time    0.2672: real time    0.4500

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   295.95531   295.95531   295.95531
  Ewald   22515.72705 -4041.94334 -4831.80408  -210.52865 -1511.91591  -460.46772
  Hartree 26643.27724  2240.25818  1930.63294  -133.61822 -1483.23670  -285.62373
  E(xc)   -1298.89317 -1304.04200 -1306.34945    -0.37993    -0.00478    -0.81979
  Local  -53258.20721 -2356.77998 -1322.42109   335.70864  2989.48498   719.44698
  n-local  -629.44243  -618.93150  -620.62726    -0.11241     0.88898     0.16531
  augment  1167.00429  1172.86163  1203.18370     5.58599     5.10119    11.50788
  Kinetic  4561.45488  4610.17331  4650.86384     5.43033    -0.46564    16.38296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.78766    -0.21889    -0.35049    -0.24936    -0.05592    -0.43755
  -------------------------------------------------------------------------------------
  Total      -3.91170    -2.66728    -0.91657     1.83640    -0.20379     0.15435
  in kB      -5.08731    -3.46889    -1.19204     2.38830    -0.26504     0.20073
  external pressure =       -3.25 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
 -----------------------------------------------------------------------------------------------
   0.358E+01 -.474E+03 -.218E+03   -.512E+01 0.477E+03 0.219E+03   0.177E+01 -.294E+01 -.914E+00
   -.217E+01 0.533E+03 0.185E+03   0.770E+00 -.532E+03 -.186E+03   0.136E+01 -.531E+00 0.928E+00
   -.442E+02 0.195E+03 0.515E+03   0.460E+02 -.195E+03 -.516E+03   -.201E+01 -.621E+00 0.113E+01
   -.721E+01 -.179E+03 -.572E+03   0.634E+01 0.179E+03 0.572E+03   0.828E+00 0.611E+00 -.148E+00
   0.534E+02 0.477E+03 -.355E+03   -.524E+02 -.475E+03 0.352E+03   -.802E+00 -.159E+01 0.199E+01
   -.802E+01 -.412E+03 0.379E+03   0.690E+01 0.413E+03 -.379E+03   0.111E+01 -.614E+00 -.375E+00
   -.488E+02 -.413E+02 -.605E+01   0.544E+02 0.431E+02 0.535E+01   -.564E+01 -.184E+01 0.707E+00
   0.492E+02 0.652E+02 0.197E+01   -.548E+02 -.669E+02 -.132E+01   0.563E+01 0.177E+01 -.654E+00
   0.471E+02 -.365E+02 -.460E+02   -.525E+02 0.381E+02 0.480E+02   0.542E+01 -.163E+01 -.199E+01
   -.510E+02 0.414E+02 0.688E+02   0.566E+02 -.430E+02 -.703E+02   -.554E+01 0.161E+01 0.154E+01
   -.493E+02 0.272E+02 -.514E+02   0.549E+02 -.274E+02 0.534E+02   -.563E+01 0.188E+00 -.196E+01
   0.485E+02 -.299E+02 0.485E+02   -.541E+02 0.302E+02 -.505E+02   0.563E+01 -.259E+00 0.197E+01
   -.311E+02 -.750E+02 -.337E+02   0.363E+02 0.750E+02 0.316E+02   -.519E+01 0.567E-01 0.212E+01
   0.871E+01 -.396E+02 -.393E+02   -.112E+02 0.349E+02 0.381E+02   0.251E+01 0.477E+01 0.116E+01
   0.217E+02 -.104E+03 -.281E+02   -.246E+02 0.108E+03 0.259E+02   0.288E+01 -.414E+01 0.224E+01
   -.304E+01 -.761E+02 -.769E+02   0.328E+01 0.768E+02 0.823E+02   -.236E+00 -.670E+00 -.542E+01
   -.230E+02 0.176E+01 0.956E+02   0.223E+02 -.107E+01 -.964E+02   0.726E+00 -.707E+00 0.769E+00
   0.265E+02 0.902E+02 -.106E+03   -.262E+02 -.908E+02 0.106E+03   -.318E+00 0.570E+00 -.102E+00
   0.260E+02 -.630E+02 0.105E+03   -.256E+02 0.636E+02 -.105E+03   -.450E+00 -.606E+00 0.216E-01
   -.224E+02 0.108E+03 0.235E+02   0.219E+02 -.109E+03 -.238E+02   0.500E+00 0.843E+00 0.246E+00
   0.265E+02 0.674E+02 0.682E+02   -.260E+02 -.672E+02 -.688E+02   -.444E+00 -.205E+00 0.546E+00
   -.240E+02 -.858E+02 -.874E+02   0.234E+02 0.861E+02 0.884E+02   0.683E+00 -.310E+00 -.950E+00
   0.203E+01 0.173E+02 -.175E+03   -.381E+01 -.183E+02 0.180E+03   0.178E+01 0.951E+00 -.495E+01
   -.948E+01 0.946E+02 0.163E+03   0.114E+02 -.939E+02 -.169E+03   -.190E+01 -.726E+00 0.528E+01
   0.341E+01 -.596E+02 0.217E+03   -.508E+01 0.645E+02 -.218E+03   0.165E+01 -.498E+01 0.443E+00
   -.117E+02 0.104E+03 -.110E+03   0.136E+02 -.109E+03 0.112E+03   -.190E+01 0.527E+01 -.164E+01
   0.202E+02 0.176E+03 0.199E+02   -.221E+02 -.180E+03 -.229E+02   0.197E+01 0.389E+01 0.304E+01
   -.751E+01 -.190E+03 -.312E+02   0.944E+01 0.195E+03 0.343E+02   -.192E+01 -.436E+01 -.315E+01
   -.895E+02 -.551E+02 -.310E+02   0.917E+02 0.564E+02 0.304E+02   -.223E+01 -.127E+01 0.689E+00
   0.879E+02 0.153E+03 0.130E+02   -.900E+02 -.154E+03 -.128E+02   0.215E+01 0.126E+01 -.223E+00
   0.842E+02 -.470E+02 -.672E+02   -.866E+02 0.479E+02 0.684E+02   0.244E+01 -.905E+00 -.122E+01
   -.880E+02 0.868E+02 0.182E+03   0.905E+02 -.879E+02 -.183E+03   -.245E+01 0.105E+01 0.638E+00
   -.845E+02 0.636E+02 -.984E+02   0.866E+02 -.635E+02 0.999E+02   -.214E+01 -.101E+00 -.143E+01
   0.851E+02 -.772E+02 0.840E+02   -.873E+02 0.777E+02 -.852E+02   0.222E+01 -.396E+00 0.121E+01
   -.388E+02 0.806E+02 -.207E+03   0.425E+02 -.810E+02 0.211E+03   -.366E+01 0.316E+00 -.392E+01
   0.428E+02 -.491E+01 0.218E+03   -.471E+02 0.542E+01 -.222E+03   0.426E+01 -.511E+00 0.439E+01
   -.286E+02 -.141E+03 0.147E+03   0.323E+02 0.145E+03 -.150E+03   -.365E+01 -.427E+01 0.254E+01
   0.396E+02 0.194E+03 -.689E+02   -.439E+02 -.198E+03 0.701E+02   0.427E+01 0.401E+01 -.118E+01
   -.467E+02 0.177E+03 0.122E+03   0.506E+02 -.180E+03 -.124E+03   -.394E+01 0.290E+01 0.187E+01
   0.406E+02 -.194E+03 -.139E+03   -.447E+02 0.198E+03 0.142E+03   0.415E+01 -.363E+01 -.264E+01
   -.565E+01 -.294E+03 -.177E+03   0.626E+01 0.294E+03 0.177E+03   -.615E+00 -.649E-01 0.487E+00
   0.778E+02 -.159E+03 -.711E+02   -.825E+02 0.182E+03 0.354E+02   0.468E+01 -.226E+02 0.356E+02
   -.985E+02 0.272E+03 0.184E+03   0.106E+03 -.293E+03 -.151E+03   -.794E+01 0.212E+02 -.333E+02
   0.797E+02 -.831E+01 0.233E+03   -.799E+02 -.244E+02 -.228E+03   0.298E+00 0.326E+02 -.484E+01
   -.104E+03 -.570E+01 -.333E+03   0.111E+03 0.455E+02 0.338E+03   -.776E+01 -.398E+02 -.485E+01
   0.103E+03 0.253E+03 -.144E+03   -.110E+03 -.232E+03 0.181E+03   0.669E+01 -.216E+02 -.367E+02
   -.997E+02 -.285E+03 0.119E+03   0.107E+03 0.266E+03 -.153E+03   -.721E+01 0.189E+02 0.340E+02
   0.510E+02 0.409E+03 -.338E+03   -.809E+02 -.437E+03 0.350E+03   0.298E+02 0.282E+02 -.115E+02
   -.420E+02 -.290E+03 0.355E+03   0.724E+02 0.316E+03 -.373E+03   -.303E+02 -.254E+02 0.173E+02
   0.835E+02 -.304E+03 0.101E+03   -.121E+03 0.326E+03 -.950E+02   0.373E+02 -.221E+02 -.577E+01
   -.469E+02 0.463E+03 0.106E+03   0.779E+02 -.490E+03 -.119E+03   -.309E+02 0.264E+02 0.129E+02
   0.252E+02 0.165E+03 0.454E+03   -.537E+02 -.168E+03 -.486E+03   0.284E+02 0.327E+01 0.319E+02
   -.460E+02 -.194E+03 -.465E+03   0.772E+02 0.197E+03 0.495E+03   -.311E+02 -.260E+01 -.299E+02
   -.997E+02 -.981E+02 -.222E+03   0.120E+03 0.109E+03 0.197E+03   -.197E+02 -.107E+02 0.256E+02
   0.910E+02 0.296E+03 0.276E+03   -.113E+03 -.310E+03 -.253E+03   0.215E+02 0.147E+02 -.222E+02
   -.165E+03 0.282E+02 0.505E+03   0.194E+03 -.577E+02 -.513E+03   -.288E+02 0.294E+02 0.735E+01
   0.968E+02 0.613E+02 -.379E+03   -.119E+03 -.338E+02 0.383E+03   0.217E+02 -.274E+02 -.476E+01
   -.768E+02 0.395E+03 -.134E+03   0.949E+02 -.382E+03 0.162E+03   -.180E+02 -.126E+02 -.274E+02
   0.964E+02 -.385E+03 0.893E+02   -.118E+03 0.372E+03 -.112E+03   0.219E+02 0.121E+02 0.230E+02
   0.822E+02 -.661E+03 -.277E+03   -.886E+02 0.682E+03 0.279E+03   0.637E+01 -.210E+02 -.223E+01
 -----------------------------------------------------------------------------------------------
   -.539E-01 0.268E+02 -.716E+01   0.995E-13 -.568E-12 -.909E-12   0.635E-01 -.268E+02 0.717E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      4.22061      5.71191      3.02434        -0.004268      0.011603     -0.025896
     -2.08088      2.57161     10.53807         0.003660     -0.012675     -0.003940
      2.08297      3.31649      0.84373        -0.006509      0.006284      0.004264
      0.04512      4.15155     12.00279         0.004238     -0.008508      0.005815
     -0.02965      3.06099      2.97622         0.008197     -0.003797      0.002538
      2.17667      4.61792      9.87069         0.003315      0.003916     -0.000748
      0.22492      4.49855      6.22284         0.002532     -0.002759      0.002839
      1.94491      3.02309      6.77785         0.016377      0.011329     -0.003642
     -0.22860      8.03505      0.63541        -0.005195      0.002694     -0.007968
      2.24067     -0.66887     12.05464        -0.006770     -0.012804     -0.006231
      2.36557     -0.11621      0.77344        -0.002404      0.001870     -0.001408
     -0.20712      7.64556     12.05016         0.002097     -0.009235      0.002340
      1.72030      7.51416      4.13626        -0.006760      0.019404      0.006886
      0.20328      6.58117      4.31981         0.010114     -0.005494      0.015569
      0.13361      8.35223      4.10594        -0.020334     -0.007668      0.009640
      0.74952      7.65943      5.63777        -0.003807      0.009266      0.008240
     -1.26364      3.82885      7.62229         0.000015     -0.001538      0.014696
      3.42982      3.71515      5.38874         0.005491      0.007658     -0.014832
      1.15827      6.41261      0.47419        -0.005399      0.007762     -0.003678
      0.83629      0.94560     12.17614        -0.000337     -0.014939     -0.004382
      5.57750      1.01587      0.43205        -0.002318     -0.011337     -0.004835
     -3.42696      6.50987     12.40525         0.002765      0.009987      0.011169
     -1.62976      4.11897      5.22073         0.002744     -0.000223      0.008244
      3.79872      3.41712      7.79307         0.002054      0.007236     -0.012037
      2.44275      5.97749      0.00688        -0.002446     -0.004714     -0.003167
     -0.49420      1.33801     12.53544        -0.001519      0.002987      0.003094
      0.52188      0.96501      0.87870        -0.006233     -0.000327     -0.000349
      1.64190      6.56271     11.94699         0.004134     -0.002447      0.004926
     -0.80402      4.17217      6.34968         0.013156      0.002724     -0.008237
      2.97737      3.34317      6.65474        -0.015673     -0.004577      0.011093
      0.75493      7.73302      0.28213        -0.001822     -0.012067     -0.002488
      1.23222     -0.37432     12.33628        -0.005047      0.002447     -0.006378
      1.33795     -0.08165      0.42067        -0.001210     -0.003231      0.002813
      0.81898      7.60520     12.40727        -0.000264      0.001191      0.001242
      2.46029      3.77120      4.26012        -0.008565     -0.006184      0.014271
     -0.28391      3.84553      8.72492         0.008589      0.006678     -0.006494
      0.22717      5.52314      1.18014         0.006586     -0.004859     -0.003752
      1.84111      1.93233     11.73220        -0.001777      0.007504      0.001158
      4.56293      1.99624      0.95004         0.009959      0.001760      0.006821
     -2.44353      5.53135     11.89717        -0.001046     -0.011649      0.002137
      0.70385      7.52798      4.54987        -0.005846      0.005725      0.011235
      2.65810      4.57052      3.27918         0.002452      0.031159     -0.009250
     -0.47065      3.15507      9.79289         0.006502      0.002168     -0.000845
      0.55051      4.26884      1.36198         0.013674     -0.001082      0.000706
      1.64733      3.19221     11.87988         0.001991     -0.017034     -0.003343
      4.71886      2.58972      2.06408        -0.012581     -0.010444     -0.003678
     -2.64657      4.92285     10.78146        -0.001970     -0.001518      0.006954
      1.41211      3.04515      4.32059         0.011721      0.011490      0.002846
      0.80283      4.50257      8.57439         0.000275     -0.007624      0.000642
     -0.88231      5.97046      1.57012        -0.000886      0.001203      0.005540
      2.94942      1.50347     11.25968        -0.003672     -0.010555      0.000509
      3.49106      2.15130      0.25347         0.006359     -0.000796      0.002949
     -1.34924      5.34658     12.53069         0.002498     -0.005680      0.001179
     -1.10761      4.45696      4.02444         0.008865      0.012241     -0.004837
      3.23529      3.14162      8.99702         0.005934     -0.002918     -0.006420
      2.91248      4.75276      0.06406        -0.005928     -0.000300     -0.000108
     -1.03056      2.55070     12.27255        -0.003123      0.003514      0.001334
      1.09481      1.86597      1.70550        -0.004199     -0.005305     -0.001891
      1.08605      5.63564     11.12208        -0.003629     -0.006472     -0.002318
      3.67248      7.27124      3.18333        -0.014756      0.018957     -0.020533
 -----------------------------------------------------------------------------------
    total drift:                                0.009576     -0.001673      0.012578


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -423.00967088 eV

  energy  without entropy=     -423.00964441  energy(sigma->0) =     -423.00965765
 


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


    POTLOK:  cpu time    0.2314: real time    0.2322


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


 stress matrix after NEB project (eV)
     -3.91170      1.83640      0.15435
      1.83640     -2.66728     -0.20379
      0.15434     -0.20379     -0.91657
  FORCES: max atom, RMS     0.032595    0.013854
  FORCE total and by dimension    0.107313    0.031159
  Stress total and by dimension    5.489205    3.911705
 writing wavefunctions
     LOOP+:  cpu time   38.2787: real time   38.7735
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.440   0.582   8.248   9.270
  2        0.361   0.437   8.314   9.112
  3        0.406   0.484   8.312   9.202
  4        0.364   0.435   8.325   9.123
  5        0.323   0.390   8.195   8.908
  6        0.374   0.445   8.333   9.153
  7        0.638   0.049   0.000   0.687
  8        0.638   0.048   0.000   0.686
  9        0.635   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        0.639   0.049   0.000   0.687
 13        0.632   0.046   0.000   0.678
 14        0.643   0.044   0.000   0.687
 15        0.639   0.044   0.000   0.683
 16        0.641   0.043   0.000   0.684
 17        0.863   1.785   0.000   2.648
 18        0.865   1.776   0.000   2.641
 19        0.863   1.787   0.000   2.650
 20        0.864   1.781   0.000   2.645
 21        0.860   1.759   0.000   2.618
 22        0.863   1.785   0.000   2.648
 23        0.856   1.729   0.000   2.585
 24        0.852   1.721   0.000   2.573
 25        0.858   1.725   0.000   2.583
 26        0.853   1.724   0.000   2.577
 27        0.853   1.717   0.000   2.570
 28        0.853   1.720   0.000   2.572
 29        0.875   1.780   0.000   2.655
 30        0.873   1.774   0.000   2.647
 31        0.877   1.773   0.000   2.650
 32        0.874   1.768   0.000   2.642
 33        0.876   1.777   0.000   2.653
 34        0.873   1.772   0.000   2.645
 35        0.862   1.702   0.000   2.563
 36        0.863   1.706   0.000   2.569
 37        0.861   1.706   0.000   2.567
 38        0.862   1.707   0.000   2.569
 39        0.860   1.693   0.000   2.553
 40        0.862   1.704   0.000   2.566
 41        0.842   1.809   0.000   2.650
 42        1.575   3.547   0.000   5.122
 43        1.573   3.567   0.000   5.139
 44        1.564   3.562   0.000   5.127
 45        1.573   3.564   0.000   5.137
 46        1.572   3.566   0.000   5.138
 47        1.572   3.566   0.000   5.138
 48        1.571   3.556   0.000   5.127
 49        1.573   3.553   0.000   5.126
 50        1.570   3.577   0.000   5.147
 51        1.572   3.557   0.000   5.129
 52        1.574   3.537   0.000   5.111
 53        1.572   3.552   0.000   5.124
 54        1.557   3.541   0.000   5.099
 55        1.557   3.505   0.000   5.062
 56        1.572   3.508   0.000   5.080
 57        1.560   3.501   0.000   5.061
 58        1.558   3.523   0.000   5.082
 59        1.557   3.506   0.000   5.063
 60        1.599   3.230   0.000   4.830
------------------------------------------------
tot       60.033 113.937  49.727 223.697
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.021   0.039   1.360   1.419
  2       -0.017  -0.003  -0.293  -0.313
  3       -0.001  -0.001  -0.232  -0.234
  4        0.009   0.002   0.063   0.074
  5       -0.014  -0.007  -1.467  -1.489
  6       -0.009  -0.002  -0.077  -0.088
  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        0.001  -0.000   0.000   0.000
 11       -0.000   0.000   0.000  -0.000
 12        0.000  -0.000   0.000   0.000
 13        0.001   0.001   0.000   0.002
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.005   0.000   0.005
 18       -0.001  -0.007   0.000  -0.008
 19       -0.001  -0.016   0.000  -0.017
 20        0.001   0.005   0.000   0.006
 21        0.000   0.002   0.000   0.002
 22       -0.000  -0.004   0.000  -0.005
 23        0.000   0.004   0.000   0.004
 24       -0.001  -0.007   0.000  -0.008
 25        0.001   0.001   0.000   0.002
 26       -0.002  -0.030   0.000  -0.032
 27       -0.001  -0.007   0.000  -0.008
 28        0.000   0.005   0.000   0.005
 29       -0.000  -0.003   0.000  -0.003
 30        0.000   0.005   0.000   0.005
 31        0.000   0.001   0.000   0.001
 32       -0.001  -0.023   0.000  -0.024
 33       -0.001  -0.001   0.000  -0.001
 34       -0.000  -0.004   0.000  -0.004
 35        0.001   0.002   0.000   0.003
 36        0.000   0.002   0.000   0.002
 37        0.001   0.006   0.000   0.007
 38        0.000   0.002   0.000   0.002
 39       -0.000   0.000   0.000  -0.000
 40       -0.000  -0.002   0.000  -0.003
 41        0.001   0.008   0.000   0.008
 42        0.006   0.053   0.000   0.058
 43       -0.002  -0.006   0.000  -0.008
 44       -0.007  -0.047   0.000  -0.054
 45        0.001   0.008   0.000   0.009
 46       -0.004  -0.044   0.000  -0.048
 47       -0.001  -0.023   0.000  -0.024
 48       -0.002  -0.051   0.000  -0.053
 49        0.000  -0.017   0.000  -0.017
 50        0.007   0.024   0.000   0.031
 51        0.000  -0.013   0.000  -0.012
 52       -0.001  -0.006   0.000  -0.007
 53       -0.000   0.014   0.000   0.013
 54       -0.002   0.012   0.000   0.010
 55        0.000   0.016   0.000   0.017
 56       -0.002  -0.072   0.000  -0.074
 57       -0.001  -0.010   0.000  -0.011
 58       -0.007  -0.052   0.000  -0.059
 59        0.001  -0.012   0.000  -0.011
 60        0.010   0.835   0.000   0.845
------------------------------------------------
tot       -0.016   0.579  -0.646  -0.084
 

 total amount of memory used by VASP on root node   101100. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18508. kBytes
   fftplans  :       3536. kBytes
   grid      :       9888. kBytes
   one-center:        186. kBytes
   wavefun   :      38982. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       78.883
                            User time (sec):       77.255
                          System time (sec):        1.628
                         Elapsed time (sec):       82.378
  
                   Maximum memory used (kb):      256980.
                   Average memory used (kb):           0.
  
                          Minor page faults:        58227
                          Major page faults:            5
                 Voluntary context switches:        27636
