 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.02  03:05:28
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     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 Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (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: Zn  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: Zn  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.115  0.293  0.728-  56 1.93  52 2.01  40 2.12  39 2.18  44 2.25  45 2.30   2 3.00
   2  0.839  0.416  0.694-  50 1.96  45 2.03  38 2.07  46 2.07  40 2.11   3 2.98   1 3.00
   3  0.415  0.282  0.589-  51 1.99  46 2.03  39 2.04  44 2.06  38 2.08   2 2.98
   4  0.825  0.692  0.420-  55 1.98  43 2.05  47 2.06  48 2.09  42 2.12   6 2.97   5 2.98
   5  0.408  0.583  0.279-  53 1.99  41 2.05  48 2.08  49 2.09  43 2.09   4 2.98   6 2.98
   6  0.132  0.724  0.311-  54 1.99  49 2.05  47 2.06  42 2.07  41 2.09   4 2.97   5 2.98
   7  0.733  0.481  0.483-  20 1.09
   8  0.252  0.001  0.519-  21 1.09
   9  0.258  0.526  0.006-  22 1.09
  10  0.104  0.577  0.583-  35 1.09
  11  0.520  0.001  0.427-  36 1.09
  12  0.527  0.426  0.999-  37 1.09
  13  0.839  0.202  0.768-  56 0.97
  14  0.510  0.468  0.565-  38 1.34  20 1.41  23 1.43
  15  0.039  0.096  0.532-  39 1.31  21 1.42  24 1.46
  16  0.953  0.446  0.909-  40 1.33  22 1.41  25 1.44
  17  0.041  0.539  0.098-  41 1.34  22 1.40  26 1.44
  18  0.944  0.907  0.444-  42 1.34  21 1.40  27 1.45
  19  0.503  0.560  0.468-  43 1.35  20 1.40  28 1.44
  20  0.596  0.503  0.505-   7 1.09  19 1.40  14 1.41
  21  0.091  0.000  0.498-   8 1.09  18 1.40  15 1.42
  22  0.097  0.504  0.005-   9 1.09  17 1.40  16 1.41
  23  0.328  0.496  0.594-  35 1.39  14 1.43  29 1.47
  24  0.824  0.095  0.505-  36 1.39  15 1.46  30 1.49
  25  0.741  0.417  0.908-  37 1.39  16 1.44  31 1.47
  26  0.828  0.510  0.096-  37 1.39  17 1.44  32 1.46
  27  0.731  0.908  0.417-  36 1.39  18 1.45  33 1.47
  28  0.320  0.587  0.498-  35 1.39  19 1.44  34 1.46
  29  0.213  0.460  0.651-  50 1.28  44 1.29  23 1.47
  30  0.744  0.189  0.537-  45 1.28  51 1.28  24 1.49
  31  0.571  0.359  0.815-  52 1.26  46 1.30  25 1.47
  32  0.742  0.546  0.185-  53 1.28  47 1.29  26 1.46
  33  0.556  0.817  0.365-  54 1.28  48 1.29  27 1.47
  34  0.198  0.640  0.460-  55 1.28  49 1.29  28 1.46
  35  0.243  0.556  0.561-  10 1.09  23 1.39  28 1.39
  36  0.680  0.002  0.448-  11 1.09  24 1.39  27 1.39
  37  0.688  0.448  0.001-  12 1.09  25 1.39  26 1.39
  38  0.594  0.405  0.588-  14 1.34   2 2.07   3 2.08
  39  0.183  0.181  0.590-  15 1.31   3 2.04   1 2.18
  40  0.017  0.424  0.824-  16 1.33   2 2.11   1 2.12
  41  0.186  0.601  0.186-  17 1.34   5 2.05   6 2.09
  42  1.000  0.819  0.421-  18 1.34   6 2.07   4 2.12
  43  0.584  0.582  0.403-  19 1.35   4 2.05   5 2.09
  44  0.254  0.387  0.664-  29 1.29   3 2.06   1 2.25
  45  0.871  0.276  0.595-  30 1.28   2 2.03   1 2.30
  46  0.611  0.340  0.728-  31 1.30   3 2.03   2 2.07
  47  0.855  0.621  0.272-  32 1.29   6 2.06   4 2.06
  48  0.586  0.732  0.356-  33 1.29   5 2.08   4 2.09
  49  0.236  0.649  0.384-  34 1.29   6 2.05   5 2.09
  50  0.069  0.502  0.683-  29 1.28   2 1.96
  51  0.551  0.176  0.505-  30 1.28   3 1.99
  52  0.393  0.330  0.822-  31 1.26   1 2.01
  53  0.557  0.505  0.176-  32 1.28   5 1.99
  54  0.380  0.826  0.332-  33 1.28   6 1.99
  55  0.053  0.672  0.500-  34 1.28   4 1.98
  56  0.938  0.181  0.727-  13 0.97   1 1.93
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.250000  0.250000      2.000000
  0.375000  0.250000  0.250000      2.000000
 -0.375000  0.250000  0.250000      2.000000
 -0.125000  0.250000  0.250000      2.000000
  0.125000 -0.250000  0.250000      2.000000
  0.375000 -0.250000  0.250000      2.000000
 -0.375000 -0.250000  0.250000      2.000000
 -0.125000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.018400  0.019341  0.033502      2.000000
  0.055200  0.024865  0.043072      2.000000
 -0.055200  0.008291  0.014362      2.000000
 -0.018400  0.013816  0.023932      2.000000
  0.018400 -0.013816  0.014356      2.000000
  0.055200 -0.008291  0.023926      2.000000
 -0.055200 -0.024865 -0.004785      2.000000
 -0.018400 -0.019341  0.004786      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    180
   number of dos      NEDOS =    301   number of ions     NIONS =     56
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 777600
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  17522
   dimension x,y,z NGX =    54 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   108 NGYF=  240 NGZF=  240
   support grid    NGXF=   108 NGYF=  240 NGZF=  240
   ions per type =               6   7  24  19
 NGX,Y,Z   is equivalent  to a cutoff of  13.21, 13.08, 13.08 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  26.43, 26.17, 26.17 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    51 NGY =  113 NGZ =  113
 SYSTEM =  unknown system                          
 POSCAR =  Zn  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  12.63 28.35 28.35*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=  -0.105E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  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 =     289.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.89       161.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.982291  1.856261 13.128198  0.964895
  Thomas-Fermi vector in A             =   2.113362
 
 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           35
 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 :     1337.83
      direct lattice vectors                 reciprocal lattice vectors
     6.793510000  0.000000000  0.000000000     0.147199312  0.022098376  0.038280544
    -2.263880160 15.079913721  0.000000000     0.000000000  0.066313377  0.038293082
    -2.264011757 -7.540986141 13.058971245     0.000000000  0.000000000  0.076575710

  length of vectors
     6.793510000 15.248900000 15.248899999     0.153692471  0.076575610  0.076575710


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1337.83
      direct lattice vectors                 reciprocal lattice vectors
     6.793510000  0.000000000  0.000000000     0.147199312  0.022098376  0.038280544
    -2.263880160 15.079913721  0.000000000     0.000000000  0.066313377  0.038293082
    -2.264011757 -7.540986141 13.058971245     0.000000000  0.000000000  0.076575710

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01839991  0.01934064  0.03350227       0.125
   0.05519974  0.02486524  0.04307240       0.125
  -0.05519974  0.00829145  0.01436199       0.125
  -0.01839991  0.01381605  0.02393213       0.125
   0.01839991 -0.01381605  0.01435573       0.125
   0.05519974 -0.00829145  0.02392586       0.125
  -0.05519974 -0.02486524 -0.00478455       0.125
  -0.01839991 -0.01934064  0.00478559       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) 
   0.11498218  0.29322005  0.72827253
   0.83913072  0.41626334  0.69412742
   0.41454702  0.28211438  0.58862600
   0.82497274  0.69181572  0.42031259
   0.40824433  0.58255091  0.27870725
   0.13189240  0.72396493  0.31116999
   0.73331320  0.48125831  0.48268274
   0.25151824  0.00130679  0.51948196
   0.25820647  0.52590506  0.00604336
   0.10390597  0.57702391  0.58280318
   0.51974814  0.00143763  0.42703823
   0.52669387  0.42595984  0.99872186
   0.83850315  0.20164127  0.76752600
   0.50984744  0.46763328  0.56478415
   0.03937686  0.09568552  0.53191709
   0.95291040  0.44570536  0.90869792
   0.04149663  0.53902720  0.09828339
   0.94397737  0.90655425  0.44379606
   0.50348513  0.55978546  0.46803380
   0.59591214  0.50349324  0.50548622
   0.09083571  0.00036146  0.49754379
   0.09735804  0.50363347  0.00476454
   0.32798067  0.49605106  0.59422828
   0.82366427  0.09549002  0.50533460
   0.74089941  0.41655120  0.90781577
   0.82823967  0.50980904  0.09557721
   0.73085196  0.90842594  0.41737974
   0.32046742  0.58732767  0.49768698
   0.21318633  0.46016760  0.65085755
   0.74367306  0.18850263  0.53730419
   0.57081501  0.35924191  0.81516222
   0.74216788  0.54568498  0.18519759
   0.55648906  0.81728805  0.36469412
   0.19825577  0.63956796  0.46005385
   0.24263786  0.55611699  0.56100437
   0.68028057  0.00187742  0.44769759
   0.68772828  0.44818346  0.00053680
   0.59379206  0.40492581  0.58800880
   0.18258839  0.18080313  0.58963450
   0.01716316  0.42362369  0.82418514
   0.18605915  0.60117074  0.18609276
   0.99965107  0.81946641  0.42072916
   0.58360032  0.58239267  0.40332274
   0.25380474  0.38652870  0.66412659
   0.87083849  0.27552796  0.59525210
   0.61072463  0.34046255  0.72829014
   0.85511272  0.62140943  0.27168603
   0.58646372  0.73248988  0.35583201
   0.23578596  0.64886866  0.38366116
   0.06891327  0.50192143  0.68270539
   0.55059237  0.17571302  0.50548392
   0.39259777  0.33021848  0.82228453
   0.55662939  0.50474766  0.17645188
   0.37973888  0.82568357  0.33225588
   0.05302402  0.67214400  0.50042839
   0.93780840  0.18098195  0.72650210
 
 position of ions in cartesian coordinates  (Angst):
  -1.53150000 -1.07016000  9.51049000
   3.18676000  1.04281000  9.06459000
   0.84490000 -0.18456000  7.68685000
   3.08668000  7.26295000  5.48885000
   0.82359000  6.68309000  3.63963000
  -1.44745000  8.57080000  4.06356000
   2.79946000  3.61743000  6.30334000
   0.52962000 -3.89770000  6.78390000
   0.54986000  7.88503000  0.07892000
  -1.91990000  4.30656000  7.61081000
   2.56084000 -3.19861000  5.57668000
   0.35266000 -1.10791000 13.04228000
   3.50220000 -2.74717000 10.02310000
   1.12631000  2.79284000  7.37550000
  -1.15338000 -2.56825000  6.94629000
   3.40728000 -0.13128000 11.86666000
  -1.16090000  7.38733000  1.28348000
   3.35583000 10.32410000  5.79552000
   1.09351000  4.91208000  6.11204000
   1.76406000  3.78077000  6.60113000
  -0.51017000 -3.74652000  6.49741000
  -0.48955000  7.55882000  0.06222000
  -0.24020000  2.99934000  7.76001000
   4.23531000 -2.37074000  6.59915000
   2.03498000 -0.56427000 11.85514000
   4.25612000  6.96713000  1.24814000
   1.96353000 10.55153000  5.45055000
  -0.27931000  5.10380000  6.49928000
  -1.06703000  2.03118000  8.49953000
   3.40894000 -1.20920000  7.01664000
   1.21902000 -0.72979000 10.64518000
   3.38727000  6.83231000  2.41849000
   1.10460000  9.57448000  4.76253000
  -1.14262000  6.17537000  6.00783000
  -0.88074000  4.15567000  7.32614000
   3.60365000 -3.34777000  5.84647000
   3.65624000  6.75452000  0.00701000
   1.78597000  1.67208000  7.67879000
  -0.50384000 -1.71993000  7.70002000
  -2.70840000  0.17304000 10.76301000
  -0.51830000  7.66228000  2.43018000
   3.98343000  9.18477000  5.49429000
   1.73310000  5.74098000  5.26698000
  -0.65442000  0.82065000  8.67281000
   3.94463000 -0.33385000  7.77338000
   1.72934000 -0.35788000  9.51072000
   3.78732000  7.32202000  3.54794000
   1.52027000  8.36256000  4.64680000
  -0.73576000  6.89170000  5.01022000
  -2.21378000  2.42066000  8.91543000
   2.19824000 -1.16211000  6.60110000
   0.05788000 -1.22117000 10.73819000
   2.23929000  6.28093000  2.30428000
  -0.04172000  9.94570000  4.33892000
  -2.29441000  6.36215000  6.53508000
   4.31648000 -2.74935000  9.48737000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   36037
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   36010
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   36008
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   36020
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   36048
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   35992
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   35992
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   36048

 maximum and minimum number of plane-waves per node :      3624     3565

 maximum number of plane-waves:     36048
 maximum index in each direction: 
   IXMAX=   13   IYMAX=   28   IZMAX=   28
   IXMIN=  -13   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to  54
 NGY is ok and might be reduce to 114
 NGZ is ok and might be reduce to 114

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


 total amount of memory used by VASP on root node   125038. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19924. kBytes
   fftplans  :       5986. kBytes
   grid      :      18071. kBytes
   one-center:        186. kBytes
   wavefun   :      50871. kBytes
 
     INWAV:  cpu time    7.2260: real time    7.2386
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 57   NGZ = 57
  (NGX  =108   NGY  =240   NGZ  =240)
  gives a total of  81225 points

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


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


 Maximum index for augmentation-charges          763 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0063: real time    0.0079


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


    POTLOK:  cpu time    0.2399: real time    0.2471
    SETDIJ:  cpu time    0.0269: real time    0.0354
    TRIAL :  cpu time    6.2526: real time    6.3348
    CORREC:  cpu time    2.1071: real time    2.1811
    CHARGE:  cpu time    0.3972: real time    0.3973
    --------------------------------------------
      LOOP:  cpu time    9.0471: real time    9.2204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3818115E+03  (-0.1924628E-08)
 number of electron     289.0000005 magnetization       1.0000000
 augmentation part       63.5315544 magnetization       0.1971402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       376.16643322
  Ewald energy   TEWEN  =     16340.68634070
  -Hartree energ DENC   =    -36547.60226564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1234.41443354
  PAW double counting   =     28638.69675030   -29762.31977759
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2988.62699314
  atomic energy  EATOM  =     22326.77354426
  ---------------------------------------------------
  free energy    TOTEN  =      -381.81153436 eV

  energy without entropy =     -381.81153435  energy(sigma->0) =     -381.81153435


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




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


    POTLOK:  cpu time    0.2386: real time    0.2387
    SETDIJ:  cpu time    0.0138: real time    0.0138
    TRIAL :  cpu time    6.1444: real time    6.1481
    CORREC:  cpu time    2.0851: real time    2.0858
    CHARGE:  cpu time    0.4062: real time    0.4067
    --------------------------------------------
      LOOP:  cpu time    8.8891: real time    8.8955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1597073E-08  (-0.1582763E-08)
 number of electron     289.0000005 magnetization       1.0000000
 augmentation part       63.5315559 magnetization       0.1971401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       376.16643322
  Ewald energy   TEWEN  =     16340.68634070
  -Hartree energ DENC   =    -36547.60225273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1234.41443463
  PAW double counting   =     28638.69846497   -29762.32148974
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2988.62700967
  atomic energy  EATOM  =     22326.77354426
  ---------------------------------------------------
  free energy    TOTEN  =      -381.81153436 eV

  energy without entropy =     -381.81153435  energy(sigma->0) =     -381.81153435


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


  average scaling for gradient   1.0063


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -40.1591       2 -40.4662       3 -40.5509       4 -40.8049       5 -40.7756
       6 -40.8018       7 -39.5315       8 -39.6847       9 -39.5612      10 -39.4832
      11 -39.7162      12 -39.5207      13 -41.0616      14 -57.9612      15 -58.3647
      16 -58.0040      17 -58.0586      18 -58.2821      19 -58.0151      20 -56.0798
      21 -56.2954      22 -56.1650      23 -56.5158      24 -57.0458      25 -56.5386
      26 -56.6729      27 -57.1499      28 -56.5875      29 -59.3562      30 -59.4244
      31 -59.3586      32 -59.6254      33 -59.8180      34 -59.5742      35 -56.5253
      36 -56.7763      37 -56.5815      38 -77.8394      39 -78.1457      40 -77.8307
      41 -77.9846      42 -78.1112      43 -77.9837      44 -78.2760      45 -78.0850
      46 -78.3808      47 -78.6552      48 -78.7655      49 -78.5951      50 -77.9645
      51 -78.0459      52 -77.8793      53 -78.2495      54 -78.4321      55 -78.2189
      56 -76.7741
 
 
 
 E-fermi :  -2.9834     XC(G=0):  -4.8264     alpha+bet : -3.5137


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1458      1.00000
      2     -24.9290      1.00000
      3     -24.8357      1.00000
      4     -24.7348      1.00000
      5     -24.5872      1.00000
      6     -24.5425      1.00000
      7     -23.3887      1.00000
      8     -23.1490      1.00000
      9     -22.9995      1.00000
     10     -22.9671      1.00000
     11     -22.8931      1.00000
     12     -22.8692      1.00000
     13     -22.7369      1.00000
     14     -22.5459      1.00000
     15     -22.4935      1.00000
     16     -22.3378      1.00000
     17     -22.3099      1.00000
     18     -22.2544      1.00000
     19     -20.6725      1.00000
     20     -18.9198      1.00000
     21     -18.6644      1.00000
     22     -18.6138      1.00000
     23     -16.5488      1.00000
     24     -16.3499      1.00000
     25     -16.3166      1.00000
     26     -16.2568      1.00000
     27     -16.1078      1.00000
     28     -16.0633      1.00000
     29     -13.5409      1.00000
     30     -13.4525      1.00000
     31     -13.3122      1.00000
     32     -13.2151      1.00000
     33     -13.1415      1.00000
     34     -13.0809      1.00000
     35     -12.4435      1.00000
     36     -12.2777      1.00000
     37     -12.2110      1.00000
     38     -11.8127      1.00000
     39     -11.7371      1.00000
     40     -11.5511      1.00000
     41     -11.1332      1.00000
     42     -11.0546      1.00000
     43     -10.8751      1.00000
     44     -10.5741      1.00000
     45     -10.4924      1.00000
     46     -10.4432      1.00000
     47     -10.3409      1.00000
     48     -10.2689      1.00000
     49     -10.1837      1.00000
     50     -10.0266      1.00000
     51      -9.9420      1.00000
     52      -9.8776      1.00000
     53      -9.6983      1.00000
     54      -9.6357      1.00000
     55      -9.5854      1.00000
     56      -9.4763      1.00000
     57      -9.4166      1.00000
     58      -9.3152      1.00000
     59      -9.1640      1.00000
     60      -9.0804      1.00000
     61      -9.0113      1.00000
     62      -8.8944      1.00000
     63      -8.8320      1.00000
     64      -8.7968      1.00000
     65      -8.7047      1.00000
     66      -8.6613      1.00000
     67      -8.5856      1.00000
     68      -8.5749      1.00000
     69      -8.5416      1.00000
     70      -8.5039      1.00000
     71      -8.4518      1.00000
     72      -8.3562      1.00000
     73      -8.3299      1.00000
     74      -8.3104      1.00000
     75      -8.2494      1.00000
     76      -8.2155      1.00000
     77      -8.1816      1.00000
     78      -8.1554      1.00000
     79      -8.1170      1.00000
     80      -8.0931      1.00000
     81      -8.0498      1.00000
     82      -8.0136      1.00000
     83      -8.0019      1.00000
     84      -7.9559      1.00000
     85      -7.9304      1.00000
     86      -7.8985      1.00000
     87      -7.8388      1.00000
     88      -7.8156      1.00000
     89      -7.7974      1.00000
     90      -7.7765      1.00000
     91      -7.7411      1.00000
     92      -7.6961      1.00000
     93      -7.6686      1.00000
     94      -7.6070      1.00000
     95      -7.5878      1.00000
     96      -7.5180      1.00000
     97      -7.4623      1.00000
     98      -7.3787      1.00000
     99      -7.2770      1.00000
    100      -7.2673      1.00000
    101      -7.1697      1.00000
    102      -7.0769      1.00000
    103      -7.0440      1.00000
    104      -6.8252      1.00000
    105      -6.7808      1.00000
    106      -6.6799      1.00000
    107      -6.5908      1.00000
    108      -6.4916      1.00000
    109      -6.4536      1.00000
    110      -6.3532      1.00000
    111      -6.0011      1.00000
    112      -5.9216      1.00000
    113      -5.8320      1.00000
    114      -5.6905      1.00000
    115      -5.5860      1.00000
    116      -5.5240      1.00000
    117      -5.4543      1.00000
    118      -5.3586      1.00000
    119      -5.1742      1.00000
    120      -5.1097      1.00000
    121      -5.0327      1.00000
    122      -4.9811      1.00000
    123      -4.9431      1.00000
    124      -4.8664      1.00000
    125      -4.7958      1.00000
    126      -4.7566      1.00000
    127      -4.6838      1.00000
    128      -4.6151      1.00000
    129      -4.5450      1.00000
    130      -4.4982      1.00000
    131      -4.4057      1.00000
    132      -4.1333      1.00000
    133      -4.0612      1.00000
    134      -3.9688      1.00000
    135      -3.8794      1.00000
    136      -3.7345      1.00000
    137      -3.7251      1.00000
    138      -3.6192      1.00000
    139      -3.5299      1.00000
    140      -3.4186      1.00000
    141      -3.3650      1.00000
    142      -3.2907      1.00000
    143      -3.2480      1.00000
    144      -3.1134      1.00000
    145      -3.0842      1.00000
    146       0.0565      0.00000
    147       0.2031      0.00000
    148       0.2380      0.00000
    149       0.2739      0.00000
    150       0.3669      0.00000
    151       0.4056      0.00000
    152       0.8850      0.00000
    153       1.2878      0.00000
    154       1.4926      0.00000
    155       1.6991      0.00000
    156       1.8328      0.00000
    157       1.9003      0.00000
    158       1.9511      0.00000
    159       2.0833      0.00000
    160       2.3598      0.00000
    161       2.7466      0.00000
    162       2.9817      0.00000
    163       3.0231      0.00000
    164       3.2599      0.00000
    165       3.3434      0.00000
    166       3.4041      0.00000
    167       3.4658      0.00000
    168       3.6391      0.00000
    169       3.7254      0.00000
    170       3.8490      0.00000
    171       4.0014      0.00000
    172       4.0627      0.00000
    173       4.1915      0.00000
    174       4.2997      0.00000
    175       4.3396      0.00000
    176       4.4446      0.00000
    177       4.5299      0.00000
    178       4.7031      0.00000
    179       4.8487      0.00000
    180       4.9558      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1283      1.00000
      2     -24.9379      1.00000
      3     -24.8377      1.00000
      4     -24.6920      1.00000
      5     -24.6298      1.00000
      6     -24.5336      1.00000
      7     -23.4048      1.00000
      8     -23.1765      1.00000
      9     -23.0281      1.00000
     10     -22.9760      1.00000
     11     -22.9152      1.00000
     12     -22.8745      1.00000
     13     -22.7216      1.00000
     14     -22.5299      1.00000
     15     -22.4700      1.00000
     16     -22.3351      1.00000
     17     -22.3003      1.00000
     18     -22.2319      1.00000
     19     -20.6723      1.00000
     20     -18.9091      1.00000
     21     -18.6527      1.00000
     22     -18.6072      1.00000
     23     -16.5281      1.00000
     24     -16.3549      1.00000
     25     -16.3061      1.00000
     26     -16.2602      1.00000
     27     -16.1268      1.00000
     28     -16.0825      1.00000
     29     -13.5170      1.00000
     30     -13.4391      1.00000
     31     -13.3617      1.00000
     32     -13.2834      1.00000
     33     -13.1405      1.00000
     34     -13.0805      1.00000
     35     -12.4477      1.00000
     36     -12.2699      1.00000
     37     -12.2426      1.00000
     38     -11.7568      1.00000
     39     -11.6855      1.00000
     40     -11.5905      1.00000
     41     -11.0784      1.00000
     42     -10.9714      1.00000
     43     -10.8653      1.00000
     44     -10.6296      1.00000
     45     -10.5380      1.00000
     46     -10.5165      1.00000
     47     -10.3544      1.00000
     48     -10.2661      1.00000
     49     -10.1375      1.00000
     50     -10.0575      1.00000
     51      -9.9635      1.00000
     52      -9.8902      1.00000
     53      -9.7068      1.00000
     54      -9.6044      1.00000
     55      -9.5566      1.00000
     56      -9.4391      1.00000
     57      -9.3274      1.00000
     58      -9.2604      1.00000
     59      -9.2159      1.00000
     60      -9.1352      1.00000
     61      -8.9707      1.00000
     62      -8.9452      1.00000
     63      -8.8639      1.00000
     64      -8.8117      1.00000
     65      -8.7776      1.00000
     66      -8.6323      1.00000
     67      -8.5798      1.00000
     68      -8.5572      1.00000
     69      -8.5218      1.00000
     70      -8.4640      1.00000
     71      -8.4437      1.00000
     72      -8.4317      1.00000
     73      -8.3325      1.00000
     74      -8.2954      1.00000
     75      -8.2691      1.00000
     76      -8.2221      1.00000
     77      -8.2066      1.00000
     78      -8.1562      1.00000
     79      -8.1355      1.00000
     80      -8.1168      1.00000
     81      -8.0658      1.00000
     82      -8.0285      1.00000
     83      -8.0149      1.00000
     84      -7.9663      1.00000
     85      -7.9158      1.00000
     86      -7.8883      1.00000
     87      -7.8735      1.00000
     88      -7.8524      1.00000
     89      -7.8247      1.00000
     90      -7.7938      1.00000
     91      -7.7316      1.00000
     92      -7.7106      1.00000
     93      -7.6455      1.00000
     94      -7.5757      1.00000
     95      -7.5515      1.00000
     96      -7.5227      1.00000
     97      -7.4974      1.00000
     98      -7.3237      1.00000
     99      -7.2545      1.00000
    100      -7.1607      1.00000
    101      -7.0870      1.00000
    102      -7.0482      1.00000
    103      -7.0017      1.00000
    104      -6.7948      1.00000
    105      -6.7310      1.00000
    106      -6.6786      1.00000
    107      -6.5911      1.00000
    108      -6.5210      1.00000
    109      -6.4830      1.00000
    110      -6.3218      1.00000
    111      -6.1082      1.00000
    112      -5.8596      1.00000
    113      -5.7456      1.00000
    114      -5.6645      1.00000
    115      -5.6146      1.00000
    116      -5.4709      1.00000
    117      -5.3341      1.00000
    118      -5.2885      1.00000
    119      -5.1900      1.00000
    120      -5.1106      1.00000
    121      -5.0729      1.00000
    122      -5.0123      1.00000
    123      -4.9538      1.00000
    124      -4.9251      1.00000
    125      -4.8259      1.00000
    126      -4.7637      1.00000
    127      -4.6953      1.00000
    128      -4.6475      1.00000
    129      -4.5735      1.00000
    130      -4.4143      1.00000
    131      -4.3612      1.00000
    132      -4.1886      1.00000
    133      -4.0853      1.00000
    134      -4.0321      1.00000
    135      -3.8832      1.00000
    136      -3.8405      1.00000
    137      -3.7385      1.00000
    138      -3.7022      1.00000
    139      -3.6130      1.00000
    140      -3.4282      1.00000
    141      -3.3971      1.00000
    142      -3.2953      1.00000
    143      -3.2467      1.00000
    144      -3.1709      1.00000
    145      -3.1411      1.00000
    146       0.0953      0.00000
    147       0.2103      0.00000
    148       0.2788      0.00000
    149       0.3020      0.00000
    150       0.4361      0.00000
    151       0.4466      0.00000
    152       1.0659      0.00000
    153       1.2968      0.00000
    154       1.4830      0.00000
    155       1.8122      0.00000
    156       1.8739      0.00000
    157       2.0088      0.00000
    158       2.0997      0.00000
    159       2.1516      0.00000
    160       2.4943      0.00000
    161       2.7057      0.00000
    162       2.9291      0.00000
    163       3.0432      0.00000
    164       3.1920      0.00000
    165       3.3412      0.00000
    166       3.3719      0.00000
    167       3.4919      0.00000
    168       3.5637      0.00000
    169       3.6110      0.00000
    170       3.6446      0.00000
    171       3.8451      0.00000
    172       3.9371      0.00000
    173       3.9677      0.00000
    174       4.1731      0.00000
    175       4.3110      0.00000
    176       4.4295      0.00000
    177       4.5200      0.00000
    178       4.5982      0.00000
    179       4.6333      0.00000
    180       4.7657      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1283      1.00000
      2     -24.9379      1.00000
      3     -24.8377      1.00000
      4     -24.6920      1.00000
      5     -24.6297      1.00000
      6     -24.5336      1.00000
      7     -23.4048      1.00000
      8     -23.1765      1.00000
      9     -23.0285      1.00000
     10     -22.9742      1.00000
     11     -22.9187      1.00000
     12     -22.8723      1.00000
     13     -22.7217      1.00000
     14     -22.5299      1.00000
     15     -22.4700      1.00000
     16     -22.3351      1.00000
     17     -22.3003      1.00000
     18     -22.2319      1.00000
     19     -20.6723      1.00000
     20     -18.9092      1.00000
     21     -18.6533      1.00000
     22     -18.6064      1.00000
     23     -16.5302      1.00000
     24     -16.3549      1.00000
     25     -16.3113      1.00000
     26     -16.2518      1.00000
     27     -16.1246      1.00000
     28     -16.0852      1.00000
     29     -13.5604      1.00000
     30     -13.4576      1.00000
     31     -13.3284      1.00000
     32     -13.2504      1.00000
     33     -13.1198      1.00000
     34     -13.0816      1.00000
     35     -12.4504      1.00000
     36     -12.2640      1.00000
     37     -12.2393      1.00000
     38     -11.8812      1.00000
     39     -11.7447      1.00000
     40     -11.4703      1.00000
     41     -11.0131      1.00000
     42     -10.9329      1.00000
     43     -10.8048      1.00000
     44     -10.6638      1.00000
     45     -10.6047      1.00000
     46     -10.5332      1.00000
     47     -10.4457      1.00000
     48     -10.2640      1.00000
     49     -10.0775      1.00000
     50      -9.9828      1.00000
     51      -9.9579      1.00000
     52      -9.9134      1.00000
     53      -9.7324      1.00000
     54      -9.6199      1.00000
     55      -9.5940      1.00000
     56      -9.4138      1.00000
     57      -9.3308      1.00000
     58      -9.2531      1.00000
     59      -9.2160      1.00000
     60      -9.1594      1.00000
     61      -8.9654      1.00000
     62      -8.9063      1.00000
     63      -8.8658      1.00000
     64      -8.8112      1.00000
     65      -8.7484      1.00000
     66      -8.6918      1.00000
     67      -8.5887      1.00000
     68      -8.5501      1.00000
     69      -8.5179      1.00000
     70      -8.4932      1.00000
     71      -8.4198      1.00000
     72      -8.3954      1.00000
     73      -8.3615      1.00000
     74      -8.3027      1.00000
     75      -8.2536      1.00000
     76      -8.2158      1.00000
     77      -8.1982      1.00000
     78      -8.1544      1.00000
     79      -8.1377      1.00000
     80      -8.1052      1.00000
     81      -8.0842      1.00000
     82      -8.0409      1.00000
     83      -8.0096      1.00000
     84      -7.9672      1.00000
     85      -7.9146      1.00000
     86      -7.8925      1.00000
     87      -7.8761      1.00000
     88      -7.8362      1.00000
     89      -7.8224      1.00000
     90      -7.7739      1.00000
     91      -7.7379      1.00000
     92      -7.7162      1.00000
     93      -7.6718      1.00000
     94      -7.5806      1.00000
     95      -7.5510      1.00000
     96      -7.5010      1.00000
     97      -7.4492      1.00000
     98      -7.3956      1.00000
     99      -7.2635      1.00000
    100      -7.1524      1.00000
    101      -7.1194      1.00000
    102      -6.9992      1.00000
    103      -6.9478      1.00000
    104      -6.8164      1.00000
    105      -6.7581      1.00000
    106      -6.6649      1.00000
    107      -6.6218      1.00000
    108      -6.5134      1.00000
    109      -6.4553      1.00000
    110      -6.3186      1.00000
    111      -6.1738      1.00000
    112      -5.8514      1.00000
    113      -5.7408      1.00000
    114      -5.6713      1.00000
    115      -5.5791      1.00000
    116      -5.4560      1.00000
    117      -5.3022      1.00000
    118      -5.2891      1.00000
    119      -5.2049      1.00000
    120      -5.1259      1.00000
    121      -5.0602      1.00000
    122      -5.0290      1.00000
    123      -4.9417      1.00000
    124      -4.9195      1.00000
    125      -4.8207      1.00000
    126      -4.7993      1.00000
    127      -4.7084      1.00000
    128      -4.6624      1.00000
    129      -4.5633      1.00000
    130      -4.3987      1.00000
    131      -4.3677      1.00000
    132      -4.1741      1.00000
    133      -4.0873      1.00000
    134      -4.0038      1.00000
    135      -3.9401      1.00000
    136      -3.8213      1.00000
    137      -3.7411      1.00000
    138      -3.6994      1.00000
    139      -3.5981      1.00000
    140      -3.4337      1.00000
    141      -3.4102      1.00000
    142      -3.3177      1.00000
    143      -3.2341      1.00000
    144      -3.1555      1.00000
    145      -3.1362      1.00000
    146       0.0847      0.00000
    147       0.1945      0.00000
    148       0.2776      0.00000
    149       0.3210      0.00000
    150       0.4398      0.00000
    151       0.4565      0.00000
    152       1.0454      0.00000
    153       1.3388      0.00000
    154       1.4753      0.00000
    155       1.7825      0.00000
    156       1.8674      0.00000
    157       2.0175      0.00000
    158       2.1032      0.00000
    159       2.1581      0.00000
    160       2.4912      0.00000
    161       2.7859      0.00000
    162       2.8382      0.00000
    163       3.0769      0.00000
    164       3.1444      0.00000
    165       3.3254      0.00000
    166       3.3547      0.00000
    167       3.4193      0.00000
    168       3.5398      0.00000
    169       3.6453      0.00000
    170       3.7179      0.00000
    171       3.8462      0.00000
    172       3.9597      0.00000
    173       4.0372      0.00000
    174       4.2428      0.00000
    175       4.3563      0.00000
    176       4.3989      0.00000
    177       4.5020      0.00000
    178       4.5464      0.00000
    179       4.6283      0.00000
    180       4.7822      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1458      1.00000
      2     -24.9291      1.00000
      3     -24.8357      1.00000
      4     -24.7348      1.00000
      5     -24.5873      1.00000
      6     -24.5424      1.00000
      7     -23.3887      1.00000
      8     -23.1490      1.00000
      9     -23.0005      1.00000
     10     -22.9646      1.00000
     11     -22.8983      1.00000
     12     -22.8653      1.00000
     13     -22.7370      1.00000
     14     -22.5459      1.00000
     15     -22.4935      1.00000
     16     -22.3378      1.00000
     17     -22.3099      1.00000
     18     -22.2544      1.00000
     19     -20.6725      1.00000
     20     -18.9199      1.00000
     21     -18.6647      1.00000
     22     -18.6133      1.00000
     23     -16.5515      1.00000
     24     -16.3480      1.00000
     25     -16.3189      1.00000
     26     -16.2526      1.00000
     27     -16.1058      1.00000
     28     -16.0658      1.00000
     29     -13.5936      1.00000
     30     -13.4317      1.00000
     31     -13.2786      1.00000
     32     -13.2198      1.00000
     33     -13.1054      1.00000
     34     -13.0896      1.00000
     35     -12.4489      1.00000
     36     -12.2712      1.00000
     37     -12.2059      1.00000
     38     -11.9408      1.00000
     39     -11.7389      1.00000
     40     -11.4837      1.00000
     41     -11.1010      1.00000
     42     -10.9983      1.00000
     43     -10.8302      1.00000
     44     -10.6375      1.00000
     45     -10.5486      1.00000
     46     -10.4524      1.00000
     47     -10.3812      1.00000
     48     -10.2366      1.00000
     49     -10.1470      1.00000
     50     -10.0088      1.00000
     51      -9.9475      1.00000
     52      -9.8592      1.00000
     53      -9.7149      1.00000
     54      -9.6583      1.00000
     55      -9.5891      1.00000
     56      -9.5099      1.00000
     57      -9.3579      1.00000
     58      -9.3078      1.00000
     59      -9.2076      1.00000
     60      -9.0661      1.00000
     61      -8.9940      1.00000
     62      -8.9030      1.00000
     63      -8.8477      1.00000
     64      -8.8046      1.00000
     65      -8.7488      1.00000
     66      -8.6616      1.00000
     67      -8.6175      1.00000
     68      -8.5489      1.00000
     69      -8.5081      1.00000
     70      -8.4605      1.00000
     71      -8.4123      1.00000
     72      -8.3555      1.00000
     73      -8.3306      1.00000
     74      -8.3129      1.00000
     75      -8.2555      1.00000
     76      -8.2341      1.00000
     77      -8.1849      1.00000
     78      -8.1611      1.00000
     79      -8.1120      1.00000
     80      -8.0802      1.00000
     81      -8.0420      1.00000
     82      -8.0199      1.00000
     83      -8.0099      1.00000
     84      -7.9801      1.00000
     85      -7.9193      1.00000
     86      -7.9032      1.00000
     87      -7.8438      1.00000
     88      -7.8121      1.00000
     89      -7.7931      1.00000
     90      -7.7627      1.00000
     91      -7.7425      1.00000
     92      -7.7334      1.00000
     93      -7.6536      1.00000
     94      -7.5963      1.00000
     95      -7.5771      1.00000
     96      -7.5034      1.00000
     97      -7.4769      1.00000
     98      -7.4271      1.00000
     99      -7.3113      1.00000
    100      -7.2484      1.00000
    101      -7.1915      1.00000
    102      -7.0334      1.00000
    103      -6.9359      1.00000
    104      -6.8466      1.00000
    105      -6.7776      1.00000
    106      -6.7258      1.00000
    107      -6.6086      1.00000
    108      -6.5045      1.00000
    109      -6.4308      1.00000
    110      -6.3578      1.00000
    111      -6.0396      1.00000
    112      -5.9528      1.00000
    113      -5.7895      1.00000
    114      -5.7168      1.00000
    115      -5.5882      1.00000
    116      -5.4839      1.00000
    117      -5.4211      1.00000
    118      -5.3353      1.00000
    119      -5.2034      1.00000
    120      -5.0834      1.00000
    121      -5.0560      1.00000
    122      -4.9674      1.00000
    123      -4.9064      1.00000
    124      -4.8893      1.00000
    125      -4.8327      1.00000
    126      -4.7514      1.00000
    127      -4.7018      1.00000
    128      -4.6343      1.00000
    129      -4.5452      1.00000
    130      -4.4886      1.00000
    131      -4.4110      1.00000
    132      -4.1383      1.00000
    133      -4.0334      1.00000
    134      -3.9473      1.00000
    135      -3.9024      1.00000
    136      -3.7612      1.00000
    137      -3.7003      1.00000
    138      -3.6247      1.00000
    139      -3.5297      1.00000
    140      -3.4298      1.00000
    141      -3.3634      1.00000
    142      -3.2814      1.00000
    143      -3.2492      1.00000
    144      -3.1186      1.00000
    145      -3.0735      1.00000
    146       0.0469      0.00000
    147       0.1891      0.00000
    148       0.2350      0.00000
    149       0.2747      0.00000
    150       0.3687      0.00000
    151       0.4415      0.00000
    152       0.8666      0.00000
    153       1.2868      0.00000
    154       1.5615      0.00000
    155       1.6476      0.00000
    156       1.8139      0.00000
    157       1.8834      0.00000
    158       1.9634      0.00000
    159       2.0921      0.00000
    160       2.3684      0.00000
    161       2.8223      0.00000
    162       2.8692      0.00000
    163       3.0634      0.00000
    164       3.1777      0.00000
    165       3.3363      0.00000
    166       3.4232      0.00000
    167       3.4915      0.00000
    168       3.6462      0.00000
    169       3.7033      0.00000
    170       3.9036      0.00000
    171       3.9692      0.00000
    172       4.0878      0.00000
    173       4.1936      0.00000
    174       4.2871      0.00000
    175       4.4115      0.00000
    176       4.4904      0.00000
    177       4.5564      0.00000
    178       4.7405      0.00000
    179       4.7655      0.00000
    180       4.9234      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1458      1.00000
      2     -24.9290      1.00000
      3     -24.8357      1.00000
      4     -24.7348      1.00000
      5     -24.5872      1.00000
      6     -24.5425      1.00000
      7     -23.3887      1.00000
      8     -23.1490      1.00000
      9     -22.9995      1.00000
     10     -22.9673      1.00000
     11     -22.8932      1.00000
     12     -22.8687      1.00000
     13     -22.7370      1.00000
     14     -22.5459      1.00000
     15     -22.4935      1.00000
     16     -22.3378      1.00000
     17     -22.3099      1.00000
     18     -22.2544      1.00000
     19     -20.6725      1.00000
     20     -18.9203      1.00000
     21     -18.6633      1.00000
     22     -18.6141      1.00000
     23     -16.5579      1.00000
     24     -16.3336      1.00000
     25     -16.3185      1.00000
     26     -16.2605      1.00000
     27     -16.1083      1.00000
     28     -16.0634      1.00000
     29     -13.6264      1.00000
     30     -13.3712      1.00000
     31     -13.2803      1.00000
     32     -13.2102      1.00000
     33     -13.1686      1.00000
     34     -13.0632      1.00000
     35     -12.4345      1.00000
     36     -12.2560      1.00000
     37     -12.2252      1.00000
     38     -11.9971      1.00000
     39     -11.6622      1.00000
     40     -11.5243      1.00000
     41     -11.1099      1.00000
     42     -10.9881      1.00000
     43     -10.7714      1.00000
     44     -10.6475      1.00000
     45     -10.5857      1.00000
     46     -10.4277      1.00000
     47     -10.3776      1.00000
     48     -10.2354      1.00000
     49     -10.1361      1.00000
     50     -10.0533      1.00000
     51      -9.9818      1.00000
     52      -9.8729      1.00000
     53      -9.7304      1.00000
     54      -9.6545      1.00000
     55      -9.5204      1.00000
     56      -9.4961      1.00000
     57      -9.4104      1.00000
     58      -9.2957      1.00000
     59      -9.1740      1.00000
     60      -9.0790      1.00000
     61      -9.0012      1.00000
     62      -8.9418      1.00000
     63      -8.8300      1.00000
     64      -8.7746      1.00000
     65      -8.7035      1.00000
     66      -8.6612      1.00000
     67      -8.6011      1.00000
     68      -8.5882      1.00000
     69      -8.4946      1.00000
     70      -8.4616      1.00000
     71      -8.4352      1.00000
     72      -8.3937      1.00000
     73      -8.3422      1.00000
     74      -8.2813      1.00000
     75      -8.2413      1.00000
     76      -8.2230      1.00000
     77      -8.2087      1.00000
     78      -8.1554      1.00000
     79      -8.1130      1.00000
     80      -8.0821      1.00000
     81      -8.0412      1.00000
     82      -8.0247      1.00000
     83      -8.0001      1.00000
     84      -7.9780      1.00000
     85      -7.9328      1.00000
     86      -7.8962      1.00000
     87      -7.8413      1.00000
     88      -7.8123      1.00000
     89      -7.7968      1.00000
     90      -7.7711      1.00000
     91      -7.7569      1.00000
     92      -7.7010      1.00000
     93      -7.6456      1.00000
     94      -7.6001      1.00000
     95      -7.5860      1.00000
     96      -7.5264      1.00000
     97      -7.4979      1.00000
     98      -7.4140      1.00000
     99      -7.3520      1.00000
    100      -7.1593      1.00000
    101      -7.1122      1.00000
    102      -7.0642      1.00000
    103      -6.9690      1.00000
    104      -6.8859      1.00000
    105      -6.8360      1.00000
    106      -6.7022      1.00000
    107      -6.6131      1.00000
    108      -6.4870      1.00000
    109      -6.4290      1.00000
    110      -6.3441      1.00000
    111      -6.0192      1.00000
    112      -5.9537      1.00000
    113      -5.8068      1.00000
    114      -5.7153      1.00000
    115      -5.5671      1.00000
    116      -5.4863      1.00000
    117      -5.4110      1.00000
    118      -5.3284      1.00000
    119      -5.2092      1.00000
    120      -5.1252      1.00000
    121      -5.0365      1.00000
    122      -4.9940      1.00000
    123      -4.9238      1.00000
    124      -4.8922      1.00000
    125      -4.7985      1.00000
    126      -4.7582      1.00000
    127      -4.6896      1.00000
    128      -4.6330      1.00000
    129      -4.5472      1.00000
    130      -4.5000      1.00000
    131      -4.3899      1.00000
    132      -4.1432      1.00000
    133      -4.0192      1.00000
    134      -3.9812      1.00000
    135      -3.9076      1.00000
    136      -3.7434      1.00000
    137      -3.6779      1.00000
    138      -3.6216      1.00000
    139      -3.5570      1.00000
    140      -3.4373      1.00000
    141      -3.3438      1.00000
    142      -3.2855      1.00000
    143      -3.2445      1.00000
    144      -3.1086      1.00000
    145      -3.0887      1.00000
    146       0.0485      0.00000
    147       0.1696      0.00000
    148       0.2375      0.00000
    149       0.3176      0.00000
    150       0.3650      0.00000
    151       0.4141      0.00000
    152       0.8620      0.00000
    153       1.3005      0.00000
    154       1.5608      0.00000
    155       1.6410      0.00000
    156       1.8153      0.00000
    157       1.9023      0.00000
    158       1.9504      0.00000
    159       2.0932      0.00000
    160       2.3659      0.00000
    161       2.8106      0.00000
    162       2.8906      0.00000
    163       3.0586      0.00000
    164       3.1486      0.00000
    165       3.2989      0.00000
    166       3.4248      0.00000
    167       3.4905      0.00000
    168       3.6434      0.00000
    169       3.7107      0.00000
    170       3.9169      0.00000
    171       4.0070      0.00000
    172       4.1287      0.00000
    173       4.1990      0.00000
    174       4.3012      0.00000
    175       4.3650      0.00000
    176       4.4739      0.00000
    177       4.5669      0.00000
    178       4.7406      0.00000
    179       4.8397      0.00000
    180       4.9373      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1283      1.00000
      2     -24.9379      1.00000
      3     -24.8377      1.00000
      4     -24.6920      1.00000
      5     -24.6298      1.00000
      6     -24.5336      1.00000
      7     -23.4048      1.00000
      8     -23.1764      1.00000
      9     -23.0280      1.00000
     10     -22.9765      1.00000
     11     -22.9154      1.00000
     12     -22.8737      1.00000
     13     -22.7218      1.00000
     14     -22.5299      1.00000
     15     -22.4700      1.00000
     16     -22.3351      1.00000
     17     -22.3003      1.00000
     18     -22.2319      1.00000
     19     -20.6723      1.00000
     20     -18.9091      1.00000
     21     -18.6527      1.00000
     22     -18.6071      1.00000
     23     -16.5306      1.00000
     24     -16.3612      1.00000
     25     -16.2982      1.00000
     26     -16.2576      1.00000
     27     -16.1267      1.00000
     28     -16.0830      1.00000
     29     -13.5648      1.00000
     30     -13.5105      1.00000
     31     -13.2655      1.00000
     32     -13.1953      1.00000
     33     -13.1695      1.00000
     34     -13.0837      1.00000
     35     -12.4527      1.00000
     36     -12.2624      1.00000
     37     -12.2432      1.00000
     38     -11.8896      1.00000
     39     -11.7527      1.00000
     40     -11.4599      1.00000
     41     -11.0320      1.00000
     42     -10.9198      1.00000
     43     -10.8164      1.00000
     44     -10.6423      1.00000
     45     -10.5984      1.00000
     46     -10.5300      1.00000
     47     -10.4096      1.00000
     48     -10.3316      1.00000
     49     -10.0685      1.00000
     50     -10.0061      1.00000
     51      -9.9610      1.00000
     52      -9.8835      1.00000
     53      -9.7241      1.00000
     54      -9.6480      1.00000
     55      -9.5419      1.00000
     56      -9.4197      1.00000
     57      -9.3193      1.00000
     58      -9.2753      1.00000
     59      -9.2144      1.00000
     60      -9.1227      1.00000
     61      -9.0118      1.00000
     62      -8.9262      1.00000
     63      -8.8730      1.00000
     64      -8.8182      1.00000
     65      -8.7288      1.00000
     66      -8.6902      1.00000
     67      -8.5943      1.00000
     68      -8.5464      1.00000
     69      -8.5091      1.00000
     70      -8.4573      1.00000
     71      -8.4336      1.00000
     72      -8.4039      1.00000
     73      -8.3521      1.00000
     74      -8.3102      1.00000
     75      -8.2660      1.00000
     76      -8.2156      1.00000
     77      -8.1934      1.00000
     78      -8.1591      1.00000
     79      -8.1310      1.00000
     80      -8.1039      1.00000
     81      -8.0830      1.00000
     82      -8.0283      1.00000
     83      -8.0050      1.00000
     84      -7.9755      1.00000
     85      -7.9425      1.00000
     86      -7.8900      1.00000
     87      -7.8731      1.00000
     88      -7.8580      1.00000
     89      -7.8228      1.00000
     90      -7.7823      1.00000
     91      -7.7453      1.00000
     92      -7.6945      1.00000
     93      -7.6571      1.00000
     94      -7.5743      1.00000
     95      -7.5399      1.00000
     96      -7.4977      1.00000
     97      -7.4746      1.00000
     98      -7.4152      1.00000
     99      -7.2238      1.00000
    100      -7.1653      1.00000
    101      -7.0727      1.00000
    102      -7.0123      1.00000
    103      -6.9460      1.00000
    104      -6.8211      1.00000
    105      -6.7846      1.00000
    106      -6.6488      1.00000
    107      -6.6023      1.00000
    108      -6.5486      1.00000
    109      -6.4748      1.00000
    110      -6.3373      1.00000
    111      -6.1680      1.00000
    112      -5.8213      1.00000
    113      -5.7228      1.00000
    114      -5.6605      1.00000
    115      -5.5577      1.00000
    116      -5.4564      1.00000
    117      -5.3280      1.00000
    118      -5.3017      1.00000
    119      -5.2037      1.00000
    120      -5.1237      1.00000
    121      -5.0809      1.00000
    122      -5.0205      1.00000
    123      -4.9401      1.00000
    124      -4.9126      1.00000
    125      -4.8616      1.00000
    126      -4.7692      1.00000
    127      -4.7105      1.00000
    128      -4.6473      1.00000
    129      -4.5748      1.00000
    130      -4.4094      1.00000
    131      -4.3589      1.00000
    132      -4.1658      1.00000
    133      -4.0717      1.00000
    134      -4.0380      1.00000
    135      -3.9370      1.00000
    136      -3.8332      1.00000
    137      -3.7337      1.00000
    138      -3.6715      1.00000
    139      -3.6062      1.00000
    140      -3.4409      1.00000
    141      -3.4179      1.00000
    142      -3.2978      1.00000
    143      -3.2416      1.00000
    144      -3.1729      1.00000
    145      -3.1210      1.00000
    146       0.0765      0.00000
    147       0.2002      0.00000
    148       0.2651      0.00000
    149       0.3487      0.00000
    150       0.4376      0.00000
    151       0.4472      0.00000
    152       1.0522      0.00000
    153       1.3123      0.00000
    154       1.4820      0.00000
    155       1.7947      0.00000
    156       1.8817      0.00000
    157       2.0093      0.00000
    158       2.0981      0.00000
    159       2.1573      0.00000
    160       2.4943      0.00000
    161       2.7691      0.00000
    162       2.8606      0.00000
    163       3.0719      0.00000
    164       3.1869      0.00000
    165       3.2842      0.00000
    166       3.3582      0.00000
    167       3.4098      0.00000
    168       3.5253      0.00000
    169       3.6168      0.00000
    170       3.7634      0.00000
    171       3.8033      0.00000
    172       3.9541      0.00000
    173       4.0739      0.00000
    174       4.2437      0.00000
    175       4.3141      0.00000
    176       4.3990      0.00000
    177       4.4779      0.00000
    178       4.6421      0.00000
    179       4.6606      0.00000
    180       4.7953      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1283      1.00000
      2     -24.9379      1.00000
      3     -24.8377      1.00000
      4     -24.6920      1.00000
      5     -24.6298      1.00000
      6     -24.5336      1.00000
      7     -23.4048      1.00000
      8     -23.1764      1.00000
      9     -23.0284      1.00000
     10     -22.9745      1.00000
     11     -22.9185      1.00000
     12     -22.8724      1.00000
     13     -22.7216      1.00000
     14     -22.5299      1.00000
     15     -22.4700      1.00000
     16     -22.3351      1.00000
     17     -22.3003      1.00000
     18     -22.2319      1.00000
     19     -20.6723      1.00000
     20     -18.9091      1.00000
     21     -18.6533      1.00000
     22     -18.6065      1.00000
     23     -16.5286      1.00000
     24     -16.3676      1.00000
     25     -16.2981      1.00000
     26     -16.2537      1.00000
     27     -16.1238      1.00000
     28     -16.0854      1.00000
     29     -13.5626      1.00000
     30     -13.5164      1.00000
     31     -13.2729      1.00000
     32     -13.1922      1.00000
     33     -13.1494      1.00000
     34     -13.0931      1.00000
     35     -12.4522      1.00000
     36     -12.2727      1.00000
     37     -12.2415      1.00000
     38     -11.9018      1.00000
     39     -11.7131      1.00000
     40     -11.4873      1.00000
     41     -11.0471      1.00000
     42     -10.8961      1.00000
     43     -10.8155      1.00000
     44     -10.6223      1.00000
     45     -10.6152      1.00000
     46     -10.4987      1.00000
     47     -10.4363      1.00000
     48     -10.3497      1.00000
     49     -10.0813      1.00000
     50      -9.9943      1.00000
     51      -9.9720      1.00000
     52      -9.8848      1.00000
     53      -9.7022      1.00000
     54      -9.6188      1.00000
     55      -9.5794      1.00000
     56      -9.4242      1.00000
     57      -9.3103      1.00000
     58      -9.2492      1.00000
     59      -9.2136      1.00000
     60      -9.1219      1.00000
     61      -9.0172      1.00000
     62      -8.9521      1.00000
     63      -8.8768      1.00000
     64      -8.8080      1.00000
     65      -8.7604      1.00000
     66      -8.6335      1.00000
     67      -8.6116      1.00000
     68      -8.5573      1.00000
     69      -8.5178      1.00000
     70      -8.4765      1.00000
     71      -8.4260      1.00000
     72      -8.3981      1.00000
     73      -8.3591      1.00000
     74      -8.2890      1.00000
     75      -8.2596      1.00000
     76      -8.2169      1.00000
     77      -8.2039      1.00000
     78      -8.1590      1.00000
     79      -8.1417      1.00000
     80      -8.1036      1.00000
     81      -8.0717      1.00000
     82      -8.0338      1.00000
     83      -7.9916      1.00000
     84      -7.9786      1.00000
     85      -7.9382      1.00000
     86      -7.8965      1.00000
     87      -7.8661      1.00000
     88      -7.8461      1.00000
     89      -7.8143      1.00000
     90      -7.7886      1.00000
     91      -7.7384      1.00000
     92      -7.7066      1.00000
     93      -7.6565      1.00000
     94      -7.5785      1.00000
     95      -7.5589      1.00000
     96      -7.5073      1.00000
     97      -7.4610      1.00000
     98      -7.3900      1.00000
     99      -7.2707      1.00000
    100      -7.1310      1.00000
    101      -7.0934      1.00000
    102      -7.0027      1.00000
    103      -6.9581      1.00000
    104      -6.7979      1.00000
    105      -6.7552      1.00000
    106      -6.6743      1.00000
    107      -6.6101      1.00000
    108      -6.5559      1.00000
    109      -6.4763      1.00000
    110      -6.3420      1.00000
    111      -6.1505      1.00000
    112      -5.8332      1.00000
    113      -5.7143      1.00000
    114      -5.6675      1.00000
    115      -5.5749      1.00000
    116      -5.4442      1.00000
    117      -5.2982      1.00000
    118      -5.2885      1.00000
    119      -5.2316      1.00000
    120      -5.1358      1.00000
    121      -5.0547      1.00000
    122      -5.0193      1.00000
    123      -4.9589      1.00000
    124      -4.9252      1.00000
    125      -4.8395      1.00000
    126      -4.7912      1.00000
    127      -4.7092      1.00000
    128      -4.6422      1.00000
    129      -4.5794      1.00000
    130      -4.4062      1.00000
    131      -4.3469      1.00000
    132      -4.1854      1.00000
    133      -4.0708      1.00000
    134      -4.0311      1.00000
    135      -3.9235      1.00000
    136      -3.8245      1.00000
    137      -3.7578      1.00000
    138      -3.6701      1.00000
    139      -3.6009      1.00000
    140      -3.4417      1.00000
    141      -3.4016      1.00000
    142      -3.3214      1.00000
    143      -3.2480      1.00000
    144      -3.1540      1.00000
    145      -3.1253      1.00000
    146       0.0836      0.00000
    147       0.1873      0.00000
    148       0.2641      0.00000
    149       0.3430      0.00000
    150       0.4382      0.00000
    151       0.4608      0.00000
    152       1.0530      0.00000
    153       1.3049      0.00000
    154       1.4890      0.00000
    155       1.8027      0.00000
    156       1.8767      0.00000
    157       1.9989      0.00000
    158       2.1004      0.00000
    159       2.1589      0.00000
    160       2.4906      0.00000
    161       2.7677      0.00000
    162       2.8636      0.00000
    163       3.0444      0.00000
    164       3.2243      0.00000
    165       3.2727      0.00000
    166       3.3788      0.00000
    167       3.4249      0.00000
    168       3.5345      0.00000
    169       3.6154      0.00000
    170       3.7470      0.00000
    171       3.7947      0.00000
    172       3.9068      0.00000
    173       4.0705      0.00000
    174       4.2615      0.00000
    175       4.3874      0.00000
    176       4.4388      0.00000
    177       4.4777      0.00000
    178       4.5568      0.00000
    179       4.6814      0.00000
    180       4.7507      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1458      1.00000
      2     -24.9290      1.00000
      3     -24.8357      1.00000
      4     -24.7348      1.00000
      5     -24.5872      1.00000
      6     -24.5425      1.00000
      7     -23.3887      1.00000
      8     -23.1491      1.00000
      9     -23.0006      1.00000
     10     -22.9643      1.00000
     11     -22.8982      1.00000
     12     -22.8658      1.00000
     13     -22.7368      1.00000
     14     -22.5460      1.00000
     15     -22.4935      1.00000
     16     -22.3378      1.00000
     17     -22.3099      1.00000
     18     -22.2544      1.00000
     19     -20.6725      1.00000
     20     -18.9203      1.00000
     21     -18.6640      1.00000
     22     -18.6135      1.00000
     23     -16.5563      1.00000
     24     -16.3439      1.00000
     25     -16.3153      1.00000
     26     -16.2549      1.00000
     27     -16.1060      1.00000
     28     -16.0657      1.00000
     29     -13.6226      1.00000
     30     -13.3963      1.00000
     31     -13.2709      1.00000
     32     -13.2109      1.00000
     33     -13.1297      1.00000
     34     -13.0873      1.00000
     35     -12.4326      1.00000
     36     -12.2657      1.00000
     37     -12.2255      1.00000
     38     -11.9946      1.00000
     39     -11.6358      1.00000
     40     -11.5534      1.00000
     41     -11.1060      1.00000
     42     -10.9825      1.00000
     43     -10.7857      1.00000
     44     -10.6221      1.00000
     45     -10.5652      1.00000
     46     -10.4645      1.00000
     47     -10.3826      1.00000
     48     -10.2360      1.00000
     49     -10.1301      1.00000
     50     -10.0555      1.00000
     51      -9.9880      1.00000
     52      -9.8847      1.00000
     53      -9.7122      1.00000
     54      -9.6320      1.00000
     55      -9.5509      1.00000
     56      -9.5146      1.00000
     57      -9.3685      1.00000
     58      -9.2831      1.00000
     59      -9.1786      1.00000
     60      -9.0971      1.00000
     61      -8.9814      1.00000
     62      -8.9226      1.00000
     63      -8.8538      1.00000
     64      -8.8014      1.00000
     65      -8.7030      1.00000
     66      -8.6663      1.00000
     67      -8.6156      1.00000
     68      -8.5770      1.00000
     69      -8.5054      1.00000
     70      -8.4731      1.00000
     71      -8.4174      1.00000
     72      -8.3651      1.00000
     73      -8.3568      1.00000
     74      -8.2910      1.00000
     75      -8.2634      1.00000
     76      -8.2136      1.00000
     77      -8.1801      1.00000
     78      -8.1689      1.00000
     79      -8.1130      1.00000
     80      -8.0629      1.00000
     81      -8.0453      1.00000
     82      -8.0289      1.00000
     83      -7.9945      1.00000
     84      -7.9609      1.00000
     85      -7.9248      1.00000
     86      -7.9003      1.00000
     87      -7.8520      1.00000
     88      -7.8167      1.00000
     89      -7.7942      1.00000
     90      -7.7661      1.00000
     91      -7.7468      1.00000
     92      -7.7119      1.00000
     93      -7.6522      1.00000
     94      -7.6175      1.00000
     95      -7.5762      1.00000
     96      -7.5343      1.00000
     97      -7.4694      1.00000
     98      -7.4065      1.00000
     99      -7.3560      1.00000
    100      -7.2080      1.00000
    101      -7.1597      1.00000
    102      -7.0296      1.00000
    103      -6.9682      1.00000
    104      -6.8484      1.00000
    105      -6.7704      1.00000
    106      -6.7339      1.00000
    107      -6.6461      1.00000
    108      -6.5107      1.00000
    109      -6.4076      1.00000
    110      -6.3467      1.00000
    111      -6.0050      1.00000
    112      -5.9403      1.00000
    113      -5.8534      1.00000
    114      -5.6868      1.00000
    115      -5.5904      1.00000
    116      -5.4794      1.00000
    117      -5.3853      1.00000
    118      -5.3412      1.00000
    119      -5.2171      1.00000
    120      -5.0968      1.00000
    121      -5.0652      1.00000
    122      -4.9946      1.00000
    123      -4.9225      1.00000
    124      -4.8710      1.00000
    125      -4.8117      1.00000
    126      -4.7559      1.00000
    127      -4.6896      1.00000
    128      -4.6395      1.00000
    129      -4.5540      1.00000
    130      -4.4973      1.00000
    131      -4.3860      1.00000
    132      -4.1416      1.00000
    133      -4.0454      1.00000
    134      -3.9606      1.00000
    135      -3.8936      1.00000
    136      -3.7323      1.00000
    137      -3.7025      1.00000
    138      -3.6238      1.00000
    139      -3.5428      1.00000
    140      -3.4379      1.00000
    141      -3.3518      1.00000
    142      -3.2779      1.00000
    143      -3.2565      1.00000
    144      -3.1190      1.00000
    145      -3.0723      1.00000
    146       0.0574      0.00000
    147       0.1645      0.00000
    148       0.2225      0.00000
    149       0.3068      0.00000
    150       0.3691      0.00000
    151       0.4342      0.00000
    152       0.8627      0.00000
    153       1.2989      0.00000
    154       1.5364      0.00000
    155       1.6818      0.00000
    156       1.8058      0.00000
    157       1.8826      0.00000
    158       1.9567      0.00000
    159       2.0979      0.00000
    160       2.3649      0.00000
    161       2.7863      0.00000
    162       2.9313      0.00000
    163       3.0305      0.00000
    164       3.1609      0.00000
    165       3.3111      0.00000
    166       3.3996      0.00000
    167       3.5146      0.00000
    168       3.6672      0.00000
    169       3.6932      0.00000
    170       3.9187      0.00000
    171       4.0277      0.00000
    172       4.0924      0.00000
    173       4.1924      0.00000
    174       4.3021      0.00000
    175       4.3382      0.00000
    176       4.4952      0.00000
    177       4.6006      0.00000
    178       4.6687      0.00000
    179       4.8340      0.00000
    180       4.9222      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1290      1.00000
      2     -24.9240      1.00000
      3     -24.8341      1.00000
      4     -24.7245      1.00000
      5     -24.5790      1.00000
      6     -24.5288      1.00000
      7     -23.2862      1.00000
      8     -23.1300      1.00000
      9     -22.9908      1.00000
     10     -22.9602      1.00000
     11     -22.8674      1.00000
     12     -22.8461      1.00000
     13     -22.7161      1.00000
     14     -22.5415      1.00000
     15     -22.4922      1.00000
     16     -22.3203      1.00000
     17     -22.3052      1.00000
     18     -22.2367      1.00000
     19     -20.2781      1.00000
     20     -18.8354      1.00000
     21     -18.6513      1.00000
     22     -18.6105      1.00000
     23     -16.4132      1.00000
     24     -16.3344      1.00000
     25     -16.2858      1.00000
     26     -16.2470      1.00000
     27     -16.0876      1.00000
     28     -16.0591      1.00000
     29     -13.5221      1.00000
     30     -13.4393      1.00000
     31     -13.2933      1.00000
     32     -13.2023      1.00000
     33     -13.1309      1.00000
     34     -13.0755      1.00000
     35     -12.4117      1.00000
     36     -12.2689      1.00000
     37     -12.2063      1.00000
     38     -11.8040      1.00000
     39     -11.7207      1.00000
     40     -11.5445      1.00000
     41     -11.1264      1.00000
     42     -11.0429      1.00000
     43     -10.8643      1.00000
     44     -10.5596      1.00000
     45     -10.4852      1.00000
     46     -10.4326      1.00000
     47     -10.3319      1.00000
     48     -10.2595      1.00000
     49     -10.1752      1.00000
     50     -10.0111      1.00000
     51      -9.9299      1.00000
     52      -9.8695      1.00000
     53      -9.6785      1.00000
     54      -9.6234      1.00000
     55      -9.5659      1.00000
     56      -9.4598      1.00000
     57      -9.4084      1.00000
     58      -9.3013      1.00000
     59      -9.1365      1.00000
     60      -9.0460      1.00000
     61      -8.9922      1.00000
     62      -8.8593      1.00000
     63      -8.8135      1.00000
     64      -8.7555      1.00000
     65      -8.6895      1.00000
     66      -8.6463      1.00000
     67      -8.5732      1.00000
     68      -8.5623      1.00000
     69      -8.5255      1.00000
     70      -8.4724      1.00000
     71      -8.4116      1.00000
     72      -8.3472      1.00000
     73      -8.3179      1.00000
     74      -8.2892      1.00000
     75      -8.2442      1.00000
     76      -8.2005      1.00000
     77      -8.1696      1.00000
     78      -8.1386      1.00000
     79      -8.1093      1.00000
     80      -8.0790      1.00000
     81      -8.0403      1.00000
     82      -8.0048      1.00000
     83      -7.9942      1.00000
     84      -7.9426      1.00000
     85      -7.9176      1.00000
     86      -7.8900      1.00000
     87      -7.8314      1.00000
     88      -7.8087      1.00000
     89      -7.7813      1.00000
     90      -7.7707      1.00000
     91      -7.7317      1.00000
     92      -7.6838      1.00000
     93      -7.6531      1.00000
     94      -7.5959      1.00000
     95      -7.5646      1.00000
     96      -7.4953      1.00000
     97      -7.4227      1.00000
     98      -7.3478      1.00000
     99      -7.2594      1.00000
    100      -7.2410      1.00000
    101      -7.1544      1.00000
    102      -7.0640      1.00000
    103      -7.0300      1.00000
    104      -6.8077      1.00000
    105      -6.7478      1.00000
    106      -6.6614      1.00000
    107      -6.5539      1.00000
    108      -6.4698      1.00000
    109      -6.4282      1.00000
    110      -6.2902      1.00000
    111      -5.9555      1.00000
    112      -5.8951      1.00000
    113      -5.7812      1.00000
    114      -5.6567      1.00000
    115      -5.5516      1.00000
    116      -5.4882      1.00000
    117      -5.4408      1.00000
    118      -5.3037      1.00000
    119      -5.1446      1.00000
    120      -5.0845      1.00000
    121      -5.0031      1.00000
    122      -4.9634      1.00000
    123      -4.9209      1.00000
    124      -4.8357      1.00000
    125      -4.7715      1.00000
    126      -4.7248      1.00000
    127      -4.6685      1.00000
    128      -4.5987      1.00000
    129      -4.4907      1.00000
    130      -4.4480      1.00000
    131      -4.3735      1.00000
    132      -4.0511      1.00000
    133      -3.9663      1.00000
    134      -3.8845      1.00000
    135      -3.8145      1.00000
    136      -3.6823      1.00000
    137      -3.5922      1.00000
    138      -3.5087      1.00000
    139      -3.4324      1.00000
    140      -3.3122      1.00000
    141      -3.2781      1.00000
    142      -3.2263      1.00000
    143      -3.0963      1.00000
    144      -3.0509      1.00000
    145      -2.8828      0.00000
    146       0.1303      0.00000
    147       0.2164      0.00000
    148       0.2468      0.00000
    149       0.3151      0.00000
    150       0.3791      0.00000
    151       0.4135      0.00000
    152       0.8941      0.00000
    153       1.3029      0.00000
    154       1.5037      0.00000
    155       1.7104      0.00000
    156       1.8696      0.00000
    157       1.9420      0.00000
    158       1.9780      0.00000
    159       2.0993      0.00000
    160       2.3965      0.00000
    161       2.7660      0.00000
    162       3.0103      0.00000
    163       3.1028      0.00000
    164       3.3086      0.00000
    165       3.3607      0.00000
    166       3.4164      0.00000
    167       3.4862      0.00000
    168       3.6557      0.00000
    169       3.7528      0.00000
    170       3.8634      0.00000
    171       4.0141      0.00000
    172       4.0730      0.00000
    173       4.2029      0.00000
    174       4.3127      0.00000
    175       4.3505      0.00000
    176       4.4537      0.00000
    177       4.5502      0.00000
    178       4.7137      0.00000
    179       4.8545      0.00000
    180       4.9724      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1102      1.00000
      2     -24.9347      1.00000
      3     -24.8356      1.00000
      4     -24.6831      1.00000
      5     -24.6192      1.00000
      6     -24.5212      1.00000
      7     -23.3030      1.00000
      8     -23.1572      1.00000
      9     -23.0211      1.00000
     10     -22.9666      1.00000
     11     -22.8912      1.00000
     12     -22.8514      1.00000
     13     -22.7007      1.00000
     14     -22.5258      1.00000
     15     -22.4683      1.00000
     16     -22.3163      1.00000
     17     -22.2946      1.00000
     18     -22.2148      1.00000
     19     -20.2780      1.00000
     20     -18.8245      1.00000
     21     -18.6390      1.00000
     22     -18.6046      1.00000
     23     -16.3891      1.00000
     24     -16.3240      1.00000
     25     -16.2898      1.00000
     26     -16.2543      1.00000
     27     -16.1076      1.00000
     28     -16.0775      1.00000
     29     -13.4957      1.00000
     30     -13.4177      1.00000
     31     -13.3544      1.00000
     32     -13.2716      1.00000
     33     -13.1305      1.00000
     34     -13.0734      1.00000
     35     -12.4140      1.00000
     36     -12.2618      1.00000
     37     -12.2388      1.00000
     38     -11.7464      1.00000
     39     -11.6719      1.00000
     40     -11.5824      1.00000
     41     -11.0701      1.00000
     42     -10.9625      1.00000
     43     -10.8537      1.00000
     44     -10.6124      1.00000
     45     -10.5321      1.00000
     46     -10.5120      1.00000
     47     -10.3429      1.00000
     48     -10.2556      1.00000
     49     -10.1255      1.00000
     50     -10.0425      1.00000
     51      -9.9546      1.00000
     52      -9.8821      1.00000
     53      -9.6799      1.00000
     54      -9.5935      1.00000
     55      -9.5454      1.00000
     56      -9.4172      1.00000
     57      -9.3122      1.00000
     58      -9.2461      1.00000
     59      -9.2049      1.00000
     60      -9.1083      1.00000
     61      -8.9400      1.00000
     62      -8.9074      1.00000
     63      -8.8453      1.00000
     64      -8.8016      1.00000
     65      -8.7353      1.00000
     66      -8.5989      1.00000
     67      -8.5676      1.00000
     68      -8.5392      1.00000
     69      -8.4981      1.00000
     70      -8.4388      1.00000
     71      -8.4251      1.00000
     72      -8.4120      1.00000
     73      -8.3244      1.00000
     74      -8.2805      1.00000
     75      -8.2610      1.00000
     76      -8.2127      1.00000
     77      -8.1908      1.00000
     78      -8.1502      1.00000
     79      -8.1288      1.00000
     80      -8.1076      1.00000
     81      -8.0560      1.00000
     82      -8.0156      1.00000
     83      -8.0081      1.00000
     84      -7.9573      1.00000
     85      -7.9049      1.00000
     86      -7.8789      1.00000
     87      -7.8643      1.00000
     88      -7.8404      1.00000
     89      -7.8155      1.00000
     90      -7.7805      1.00000
     91      -7.7188      1.00000
     92      -7.6918      1.00000
     93      -7.6282      1.00000
     94      -7.5559      1.00000
     95      -7.5305      1.00000
     96      -7.5085      1.00000
     97      -7.4621      1.00000
     98      -7.2951      1.00000
     99      -7.2306      1.00000
    100      -7.1432      1.00000
    101      -7.0671      1.00000
    102      -7.0297      1.00000
    103      -6.9888      1.00000
    104      -6.7536      1.00000
    105      -6.7106      1.00000
    106      -6.6642      1.00000
    107      -6.5731      1.00000
    108      -6.5033      1.00000
    109      -6.4630      1.00000
    110      -6.2358      1.00000
    111      -6.0788      1.00000
    112      -5.7996      1.00000
    113      -5.6819      1.00000
    114      -5.6286      1.00000
    115      -5.5880      1.00000
    116      -5.4452      1.00000
    117      -5.3062      1.00000
    118      -5.2629      1.00000
    119      -5.1611      1.00000
    120      -5.0989      1.00000
    121      -5.0485      1.00000
    122      -4.9787      1.00000
    123      -4.9211      1.00000
    124      -4.8975      1.00000
    125      -4.7964      1.00000
    126      -4.7461      1.00000
    127      -4.6800      1.00000
    128      -4.6336      1.00000
    129      -4.4746      1.00000
    130      -4.3807      1.00000
    131      -4.3325      1.00000
    132      -4.1466      1.00000
    133      -4.0459      1.00000
    134      -3.8721      1.00000
    135      -3.8410      1.00000
    136      -3.7410      1.00000
    137      -3.6944      1.00000
    138      -3.6052      1.00000
    139      -3.4572      1.00000
    140      -3.3128      1.00000
    141      -3.2709      1.00000
    142      -3.2284      1.00000
    143      -3.1664      1.00000
    144      -3.0808      1.00000
    145      -2.9305      0.00000
    146       0.1500      0.00000
    147       0.2258      0.00000
    148       0.2856      0.00000
    149       0.3712      0.00000
    150       0.4465      0.00000
    151       0.4544      0.00000
    152       1.0716      0.00000
    153       1.3038      0.00000
    154       1.4978      0.00000
    155       1.8294      0.00000
    156       1.8873      0.00000
    157       2.0828      0.00000
    158       2.1278      0.00000
    159       2.1636      0.00000
    160       2.5404      0.00000
    161       2.7234      0.00000
    162       2.9715      0.00000
    163       3.0922      0.00000
    164       3.2742      0.00000
    165       3.3540      0.00000
    166       3.3887      0.00000
    167       3.5041      0.00000
    168       3.5814      0.00000
    169       3.6225      0.00000
    170       3.6576      0.00000
    171       3.8566      0.00000
    172       3.9500      0.00000
    173       3.9809      0.00000
    174       4.1843      0.00000
    175       4.3297      0.00000
    176       4.4436      0.00000
    177       4.5310      0.00000
    178       4.6065      0.00000
    179       4.6461      0.00000
    180       4.7768      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1102      1.00000
      2     -24.9347      1.00000
      3     -24.8355      1.00000
      4     -24.6832      1.00000
      5     -24.6192      1.00000
      6     -24.5212      1.00000
      7     -23.3030      1.00000
      8     -23.1572      1.00000
      9     -23.0214      1.00000
     10     -22.9654      1.00000
     11     -22.8938      1.00000
     12     -22.8495      1.00000
     13     -22.7008      1.00000
     14     -22.5258      1.00000
     15     -22.4683      1.00000
     16     -22.3163      1.00000
     17     -22.2946      1.00000
     18     -22.2148      1.00000
     19     -20.2780      1.00000
     20     -18.8246      1.00000
     21     -18.6397      1.00000
     22     -18.6037      1.00000
     23     -16.3946      1.00000
     24     -16.3242      1.00000
     25     -16.2927      1.00000
     26     -16.2443      1.00000
     27     -16.1041      1.00000
     28     -16.0818      1.00000
     29     -13.5402      1.00000
     30     -13.4464      1.00000
     31     -13.3089      1.00000
     32     -13.2341      1.00000
     33     -13.1148      1.00000
     34     -13.0747      1.00000
     35     -12.4176      1.00000
     36     -12.2556      1.00000
     37     -12.2354      1.00000
     38     -11.8697      1.00000
     39     -11.7326      1.00000
     40     -11.4622      1.00000
     41     -11.0053      1.00000
     42     -10.9209      1.00000
     43     -10.7939      1.00000
     44     -10.6517      1.00000
     45     -10.5966      1.00000
     46     -10.5238      1.00000
     47     -10.4376      1.00000
     48     -10.2536      1.00000
     49     -10.0605      1.00000
     50      -9.9737      1.00000
     51      -9.9475      1.00000
     52      -9.9053      1.00000
     53      -9.7054      1.00000
     54      -9.6100      1.00000
     55      -9.5805      1.00000
     56      -9.3936      1.00000
     57      -9.3118      1.00000
     58      -9.2441      1.00000
     59      -9.2040      1.00000
     60      -9.1317      1.00000
     61      -8.9351      1.00000
     62      -8.8663      1.00000
     63      -8.8455      1.00000
     64      -8.7848      1.00000
     65      -8.7298      1.00000
     66      -8.6724      1.00000
     67      -8.5637      1.00000
     68      -8.5142      1.00000
     69      -8.5005      1.00000
     70      -8.4681      1.00000
     71      -8.4102      1.00000
     72      -8.3805      1.00000
     73      -8.3452      1.00000
     74      -8.2859      1.00000
     75      -8.2449      1.00000
     76      -8.2057      1.00000
     77      -8.1867      1.00000
     78      -8.1483      1.00000
     79      -8.1295      1.00000
     80      -8.0964      1.00000
     81      -8.0697      1.00000
     82      -8.0338      1.00000
     83      -7.9992      1.00000
     84      -7.9596      1.00000
     85      -7.9065      1.00000
     86      -7.8794      1.00000
     87      -7.8704      1.00000
     88      -7.8253      1.00000
     89      -7.8119      1.00000
     90      -7.7605      1.00000
     91      -7.7242      1.00000
     92      -7.6993      1.00000
     93      -7.6575      1.00000
     94      -7.5602      1.00000
     95      -7.5254      1.00000
     96      -7.4740      1.00000
     97      -7.4257      1.00000
     98      -7.3774      1.00000
     99      -7.2330      1.00000
    100      -7.1307      1.00000
    101      -7.1013      1.00000
    102      -6.9820      1.00000
    103      -6.9314      1.00000
    104      -6.7942      1.00000
    105      -6.7234      1.00000
    106      -6.6528      1.00000
    107      -6.5984      1.00000
    108      -6.4947      1.00000
    109      -6.4378      1.00000
    110      -6.2306      1.00000
    111      -6.1444      1.00000
    112      -5.7874      1.00000
    113      -5.6906      1.00000
    114      -5.6470      1.00000
    115      -5.5393      1.00000
    116      -5.4123      1.00000
    117      -5.2786      1.00000
    118      -5.2680      1.00000
    119      -5.1813      1.00000
    120      -5.1135      1.00000
    121      -5.0374      1.00000
    122      -4.9924      1.00000
    123      -4.9132      1.00000
    124      -4.8824      1.00000
    125      -4.7976      1.00000
    126      -4.7829      1.00000
    127      -4.6909      1.00000
    128      -4.6447      1.00000
    129      -4.4572      1.00000
    130      -4.3747      1.00000
    131      -4.3383      1.00000
    132      -4.1313      1.00000
    133      -4.0370      1.00000
    134      -3.9270      1.00000
    135      -3.7950      1.00000
    136      -3.7541      1.00000
    137      -3.6965      1.00000
    138      -3.5862      1.00000
    139      -3.4605      1.00000
    140      -3.3322      1.00000
    141      -3.2940      1.00000
    142      -3.2177      1.00000
    143      -3.1484      1.00000
    144      -3.0806      1.00000
    145      -2.9243      0.00000
    146       0.1345      0.00000
    147       0.2116      0.00000
    148       0.2972      0.00000
    149       0.3821      0.00000
    150       0.4461      0.00000
    151       0.4669      0.00000
    152       1.0513      0.00000
    153       1.3456      0.00000
    154       1.4895      0.00000
    155       1.7993      0.00000
    156       1.8821      0.00000
    157       2.0934      0.00000
    158       2.1319      0.00000
    159       2.1670      0.00000
    160       2.5384      0.00000
    161       2.8037      0.00000
    162       2.8722      0.00000
    163       3.1167      0.00000
    164       3.2360      0.00000
    165       3.3448      0.00000
    166       3.3623      0.00000
    167       3.4402      0.00000
    168       3.5574      0.00000
    169       3.6583      0.00000
    170       3.7346      0.00000
    171       3.8568      0.00000
    172       3.9684      0.00000
    173       4.0551      0.00000
    174       4.2542      0.00000
    175       4.3698      0.00000
    176       4.4088      0.00000
    177       4.5103      0.00000
    178       4.5630      0.00000
    179       4.6399      0.00000
    180       4.7907      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1290      1.00000
      2     -24.9240      1.00000
      3     -24.8340      1.00000
      4     -24.7245      1.00000
      5     -24.5790      1.00000
      6     -24.5288      1.00000
      7     -23.2862      1.00000
      8     -23.1299      1.00000
      9     -22.9916      1.00000
     10     -22.9586      1.00000
     11     -22.8718      1.00000
     12     -22.8424      1.00000
     13     -22.7162      1.00000
     14     -22.5416      1.00000
     15     -22.4922      1.00000
     16     -22.3203      1.00000
     17     -22.3052      1.00000
     18     -22.2367      1.00000
     19     -20.2781      1.00000
     20     -18.8355      1.00000
     21     -18.6517      1.00000
     22     -18.6099      1.00000
     23     -16.4214      1.00000
     24     -16.3275      1.00000
     25     -16.2863      1.00000
     26     -16.2440      1.00000
     27     -16.0844      1.00000
     28     -16.0631      1.00000
     29     -13.5777      1.00000
     30     -13.4181      1.00000
     31     -13.2505      1.00000
     32     -13.2099      1.00000
     33     -13.0991      1.00000
     34     -13.0836      1.00000
     35     -12.4182      1.00000
     36     -12.2616      1.00000
     37     -12.2016      1.00000
     38     -11.9289      1.00000
     39     -11.7263      1.00000
     40     -11.4767      1.00000
     41     -11.0940      1.00000
     42     -10.9852      1.00000
     43     -10.8200      1.00000
     44     -10.6236      1.00000
     45     -10.5429      1.00000
     46     -10.4404      1.00000
     47     -10.3708      1.00000
     48     -10.2294      1.00000
     49     -10.1358      1.00000
     50      -9.9974      1.00000
     51      -9.9359      1.00000
     52      -9.8468      1.00000
     53      -9.6966      1.00000
     54      -9.6438      1.00000
     55      -9.5753      1.00000
     56      -9.4898      1.00000
     57      -9.3473      1.00000
     58      -9.2975      1.00000
     59      -9.1812      1.00000
     60      -9.0328      1.00000
     61      -8.9657      1.00000
     62      -8.8879      1.00000
     63      -8.8104      1.00000
     64      -8.7755      1.00000
     65      -8.7306      1.00000
     66      -8.6424      1.00000
     67      -8.6028      1.00000
     68      -8.5276      1.00000
     69      -8.4893      1.00000
     70      -8.4285      1.00000
     71      -8.3916      1.00000
     72      -8.3415      1.00000
     73      -8.3163      1.00000
     74      -8.2954      1.00000
     75      -8.2469      1.00000
     76      -8.2137      1.00000
     77      -8.1685      1.00000
     78      -8.1530      1.00000
     79      -8.1010      1.00000
     80      -8.0670      1.00000
     81      -8.0317      1.00000
     82      -8.0119      1.00000
     83      -7.9987      1.00000
     84      -7.9747      1.00000
     85      -7.9117      1.00000
     86      -7.8930      1.00000
     87      -7.8349      1.00000
     88      -7.8043      1.00000
     89      -7.7786      1.00000
     90      -7.7546      1.00000
     91      -7.7331      1.00000
     92      -7.7218      1.00000
     93      -7.6377      1.00000
     94      -7.5768      1.00000
     95      -7.5603      1.00000
     96      -7.4785      1.00000
     97      -7.4470      1.00000
     98      -7.3994      1.00000
     99      -7.2880      1.00000
    100      -7.2260      1.00000
    101      -7.1710      1.00000
    102      -7.0171      1.00000
    103      -6.9149      1.00000
    104      -6.8314      1.00000
    105      -6.7551      1.00000
    106      -6.7090      1.00000
    107      -6.5690      1.00000
    108      -6.4771      1.00000
    109      -6.4081      1.00000
    110      -6.2917      1.00000
    111      -5.9923      1.00000
    112      -5.9297      1.00000
    113      -5.7436      1.00000
    114      -5.6855      1.00000
    115      -5.5495      1.00000
    116      -5.4408      1.00000
    117      -5.4000      1.00000
    118      -5.2975      1.00000
    119      -5.1679      1.00000
    120      -5.0508      1.00000
    121      -5.0350      1.00000
    122      -4.9492      1.00000
    123      -4.8833      1.00000
    124      -4.8627      1.00000
    125      -4.8074      1.00000
    126      -4.7234      1.00000
    127      -4.6810      1.00000
    128      -4.6133      1.00000
    129      -4.4919      1.00000
    130      -4.4425      1.00000
    131      -4.3764      1.00000
    132      -4.0293      1.00000
    133      -3.9589      1.00000
    134      -3.8996      1.00000
    135      -3.8158      1.00000
    136      -3.6830      1.00000
    137      -3.5910      1.00000
    138      -3.4978      1.00000
    139      -3.4461      1.00000
    140      -3.3260      1.00000
    141      -3.2611      1.00000
    142      -3.2306      1.00000
    143      -3.1004      1.00000
    144      -3.0431      1.00000
    145      -2.8794      0.00000
    146       0.1166      0.00000
    147       0.1991      0.00000
    148       0.2465      0.00000
    149       0.3219      0.00000
    150       0.3792      0.00000
    151       0.4500      0.00000
    152       0.8755      0.00000
    153       1.3022      0.00000
    154       1.5724      0.00000
    155       1.6581      0.00000
    156       1.8425      0.00000
    157       1.9317      0.00000
    158       1.9922      0.00000
    159       2.1081      0.00000
    160       2.4079      0.00000
    161       2.8379      0.00000
    162       2.9019      0.00000
    163       3.1195      0.00000
    164       3.2333      0.00000
    165       3.3602      0.00000
    166       3.4524      0.00000
    167       3.5105      0.00000
    168       3.6652      0.00000
    169       3.7198      0.00000
    170       3.9151      0.00000
    171       3.9839      0.00000
    172       4.0981      0.00000
    173       4.2075      0.00000
    174       4.2945      0.00000
    175       4.4271      0.00000
    176       4.5024      0.00000
    177       4.5728      0.00000
    178       4.7511      0.00000
    179       4.7767      0.00000
    180       4.9329      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1290      1.00000
      2     -24.9240      1.00000
      3     -24.8340      1.00000
      4     -24.7246      1.00000
      5     -24.5790      1.00000
      6     -24.5288      1.00000
      7     -23.2862      1.00000
      8     -23.1300      1.00000
      9     -22.9908      1.00000
     10     -22.9605      1.00000
     11     -22.8672      1.00000
     12     -22.8459      1.00000
     13     -22.7162      1.00000
     14     -22.5416      1.00000
     15     -22.4922      1.00000
     16     -22.3203      1.00000
     17     -22.3052      1.00000
     18     -22.2367      1.00000
     19     -20.2781      1.00000
     20     -18.8362      1.00000
     21     -18.6499      1.00000
     22     -18.6109      1.00000
     23     -16.4344      1.00000
     24     -16.3036      1.00000
     25     -16.2867      1.00000
     26     -16.2541      1.00000
     27     -16.0882      1.00000
     28     -16.0592      1.00000
     29     -13.6120      1.00000
     30     -13.3466      1.00000
     31     -13.2725      1.00000
     32     -13.1915      1.00000
     33     -13.1613      1.00000
     34     -13.0560      1.00000
     35     -12.4037      1.00000
     36     -12.2454      1.00000
     37     -12.2203      1.00000
     38     -11.9847      1.00000
     39     -11.6543      1.00000
     40     -11.5163      1.00000
     41     -11.1013      1.00000
     42     -10.9778      1.00000
     43     -10.7602      1.00000
     44     -10.6334      1.00000
     45     -10.5723      1.00000
     46     -10.4198      1.00000
     47     -10.3706      1.00000
     48     -10.2256      1.00000
     49     -10.1257      1.00000
     50     -10.0426      1.00000
     51      -9.9708      1.00000
     52      -9.8610      1.00000
     53      -9.7139      1.00000
     54      -9.6358      1.00000
     55      -9.5022      1.00000
     56      -9.4810      1.00000
     57      -9.4034      1.00000
     58      -9.2845      1.00000
     59      -9.1485      1.00000
     60      -9.0368      1.00000
     61      -8.9767      1.00000
     62      -8.9107      1.00000
     63      -8.8083      1.00000
     64      -8.7495      1.00000
     65      -8.6867      1.00000
     66      -8.6495      1.00000
     67      -8.5868      1.00000
     68      -8.5570      1.00000
     69      -8.4832      1.00000
     70      -8.4279      1.00000
     71      -8.4207      1.00000
     72      -8.3616      1.00000
     73      -8.3257      1.00000
     74      -8.2744      1.00000
     75      -8.2319      1.00000
     76      -8.2089      1.00000
     77      -8.1861      1.00000
     78      -8.1462      1.00000
     79      -8.1050      1.00000
     80      -8.0667      1.00000
     81      -8.0334      1.00000
     82      -8.0145      1.00000
     83      -7.9909      1.00000
     84      -7.9691      1.00000
     85      -7.9204      1.00000
     86      -7.8858      1.00000
     87      -7.8350      1.00000
     88      -7.8056      1.00000
     89      -7.7835      1.00000
     90      -7.7626      1.00000
     91      -7.7467      1.00000
     92      -7.6852      1.00000
     93      -7.6290      1.00000
     94      -7.5912      1.00000
     95      -7.5652      1.00000
     96      -7.5024      1.00000
     97      -7.4704      1.00000
     98      -7.3809      1.00000
     99      -7.3304      1.00000
    100      -7.1450      1.00000
    101      -7.0913      1.00000
    102      -7.0433      1.00000
    103      -6.9505      1.00000
    104      -6.8641      1.00000
    105      -6.8062      1.00000
    106      -6.6877      1.00000
    107      -6.5724      1.00000
    108      -6.4603      1.00000
    109      -6.4076      1.00000
    110      -6.2832      1.00000
    111      -5.9690      1.00000
    112      -5.9299      1.00000
    113      -5.7682      1.00000
    114      -5.6805      1.00000
    115      -5.5355      1.00000
    116      -5.4485      1.00000
    117      -5.3835      1.00000
    118      -5.2931      1.00000
    119      -5.1646      1.00000
    120      -5.0897      1.00000
    121      -5.0178      1.00000
    122      -4.9714      1.00000
    123      -4.8885      1.00000
    124      -4.8796      1.00000
    125      -4.7725      1.00000
    126      -4.7226      1.00000
    127      -4.6742      1.00000
    128      -4.6157      1.00000
    129      -4.4988      1.00000
    130      -4.4503      1.00000
    131      -4.3563      1.00000
    132      -4.0214      1.00000
    133      -3.9687      1.00000
    134      -3.9104      1.00000
    135      -3.8329      1.00000
    136      -3.6580      1.00000
    137      -3.5908      1.00000
    138      -3.5101      1.00000
    139      -3.4399      1.00000
    140      -3.3251      1.00000
    141      -3.2715      1.00000
    142      -3.2199      1.00000
    143      -3.0968      1.00000
    144      -3.0253      1.00000
    145      -2.8973      0.00000
    146       0.1182      0.00000
    147       0.1933      0.00000
    148       0.2428      0.00000
    149       0.3515      0.00000
    150       0.3821      0.00000
    151       0.4221      0.00000
    152       0.8707      0.00000
    153       1.3142      0.00000
    154       1.5733      0.00000
    155       1.6569      0.00000
    156       1.8501      0.00000
    157       1.9320      0.00000
    158       1.9820      0.00000
    159       2.1128      0.00000
    160       2.4042      0.00000
    161       2.8300      0.00000
    162       2.9260      0.00000
    163       3.1388      0.00000
    164       3.1719      0.00000
    165       3.3218      0.00000
    166       3.4460      0.00000
    167       3.5085      0.00000
    168       3.6601      0.00000
    169       3.7428      0.00000
    170       3.9285      0.00000
    171       4.0213      0.00000
    172       4.1427      0.00000
    173       4.2107      0.00000
    174       4.3094      0.00000
    175       4.3790      0.00000
    176       4.4858      0.00000
    177       4.5783      0.00000
    178       4.7479      0.00000
    179       4.8533      0.00000
    180       4.9507      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1102      1.00000
      2     -24.9347      1.00000
      3     -24.8355      1.00000
      4     -24.6832      1.00000
      5     -24.6192      1.00000
      6     -24.5212      1.00000
      7     -23.3030      1.00000
      8     -23.1570      1.00000
      9     -23.0210      1.00000
     10     -22.9671      1.00000
     11     -22.8915      1.00000
     12     -22.8506      1.00000
     13     -22.7009      1.00000
     14     -22.5258      1.00000
     15     -22.4683      1.00000
     16     -22.3163      1.00000
     17     -22.2946      1.00000
     18     -22.2148      1.00000
     19     -20.2780      1.00000
     20     -18.8245      1.00000
     21     -18.6390      1.00000
     22     -18.6045      1.00000
     23     -16.3944      1.00000
     24     -16.3325      1.00000
     25     -16.2785      1.00000
     26     -16.2504      1.00000
     27     -16.1068      1.00000
     28     -16.0784      1.00000
     29     -13.5463      1.00000
     30     -13.4929      1.00000
     31     -13.2575      1.00000
     32     -13.1796      1.00000
     33     -13.1568      1.00000
     34     -13.0768      1.00000
     35     -12.4201      1.00000
     36     -12.2522      1.00000
     37     -12.2403      1.00000
     38     -11.8765      1.00000
     39     -11.7449      1.00000
     40     -11.4505      1.00000
     41     -11.0259      1.00000
     42     -10.9084      1.00000
     43     -10.8033      1.00000
     44     -10.6309      1.00000
     45     -10.5866      1.00000
     46     -10.5221      1.00000
     47     -10.4009      1.00000
     48     -10.3230      1.00000
     49     -10.0521      1.00000
     50      -9.9969      1.00000
     51      -9.9510      1.00000
     52      -9.8724      1.00000
     53      -9.6988      1.00000
     54      -9.6379      1.00000
     55      -9.5299      1.00000
     56      -9.3994      1.00000
     57      -9.3048      1.00000
     58      -9.2630      1.00000
     59      -9.1996      1.00000
     60      -9.0962      1.00000
     61      -8.9678      1.00000
     62      -8.9094      1.00000
     63      -8.8434      1.00000
     64      -8.8010      1.00000
     65      -8.7026      1.00000
     66      -8.6645      1.00000
     67      -8.5745      1.00000
     68      -8.5135      1.00000
     69      -8.4898      1.00000
     70      -8.4378      1.00000
     71      -8.4139      1.00000
     72      -8.3851      1.00000
     73      -8.3432      1.00000
     74      -8.2952      1.00000
     75      -8.2565      1.00000
     76      -8.2023      1.00000
     77      -8.1846      1.00000
     78      -8.1512      1.00000
     79      -8.1252      1.00000
     80      -8.0929      1.00000
     81      -8.0698      1.00000
     82      -8.0213      1.00000
     83      -7.9970      1.00000
     84      -7.9641      1.00000
     85      -7.9263      1.00000
     86      -7.8831      1.00000
     87      -7.8657      1.00000
     88      -7.8516      1.00000
     89      -7.8094      1.00000
     90      -7.7738      1.00000
     91      -7.7282      1.00000
     92      -7.6775      1.00000
     93      -7.6428      1.00000
     94      -7.5525      1.00000
     95      -7.5221      1.00000
     96      -7.4673      1.00000
     97      -7.4513      1.00000
     98      -7.3898      1.00000
     99      -7.2078      1.00000
    100      -7.1384      1.00000
    101      -7.0578      1.00000
    102      -6.9929      1.00000
    103      -6.9246      1.00000
    104      -6.7998      1.00000
    105      -6.7492      1.00000
    106      -6.6325      1.00000
    107      -6.5767      1.00000
    108      -6.5249      1.00000
    109      -6.4628      1.00000
    110      -6.2643      1.00000
    111      -6.1288      1.00000
    112      -5.7592      1.00000
    113      -5.6788      1.00000
    114      -5.6249      1.00000
    115      -5.5284      1.00000
    116      -5.4141      1.00000
    117      -5.2980      1.00000
    118      -5.2774      1.00000
    119      -5.1767      1.00000
    120      -5.1120      1.00000
    121      -5.0590      1.00000
    122      -4.9854      1.00000
    123      -4.9049      1.00000
    124      -4.8810      1.00000
    125      -4.8436      1.00000
    126      -4.7475      1.00000
    127      -4.6913      1.00000
    128      -4.6325      1.00000
    129      -4.4661      1.00000
    130      -4.3907      1.00000
    131      -4.3270      1.00000
    132      -4.1168      1.00000
    133      -4.0523      1.00000
    134      -3.9232      1.00000
    135      -3.8181      1.00000
    136      -3.7454      1.00000
    137      -3.6941      1.00000
    138      -3.5895      1.00000
    139      -3.4506      1.00000
    140      -3.3307      1.00000
    141      -3.2740      1.00000
    142      -3.2339      1.00000
    143      -3.1686      1.00000
    144      -3.0429      1.00000
    145      -2.9424      0.00000
    146       0.1216      0.00000
    147       0.2361      0.00000
    148       0.2750      0.00000
    149       0.4045      0.00000
    150       0.4476      0.00000
    151       0.4549      0.00000
    152       1.0578      0.00000
    153       1.3203      0.00000
    154       1.4956      0.00000
    155       1.8082      0.00000
    156       1.8980      0.00000
    157       2.0824      0.00000
    158       2.1259      0.00000
    159       2.1712      0.00000
    160       2.5413      0.00000
    161       2.8012      0.00000
    162       2.8759      0.00000
    163       3.1566      0.00000
    164       3.2217      0.00000
    165       3.3103      0.00000
    166       3.3751      0.00000
    167       3.4278      0.00000
    168       3.5451      0.00000
    169       3.6289      0.00000
    170       3.7751      0.00000
    171       3.8247      0.00000
    172       3.9691      0.00000
    173       4.0825      0.00000
    174       4.2516      0.00000
    175       4.3251      0.00000
    176       4.4116      0.00000
    177       4.4907      0.00000
    178       4.6522      0.00000
    179       4.6731      0.00000
    180       4.8096      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1102      1.00000
      2     -24.9347      1.00000
      3     -24.8355      1.00000
      4     -24.6832      1.00000
      5     -24.6192      1.00000
      6     -24.5212      1.00000
      7     -23.3030      1.00000
      8     -23.1570      1.00000
      9     -23.0214      1.00000
     10     -22.9656      1.00000
     11     -22.8940      1.00000
     12     -22.8493      1.00000
     13     -22.7007      1.00000
     14     -22.5259      1.00000
     15     -22.4683      1.00000
     16     -22.3163      1.00000
     17     -22.2946      1.00000
     18     -22.2148      1.00000
     19     -20.2780      1.00000
     20     -18.8244      1.00000
     21     -18.6398      1.00000
     22     -18.6038      1.00000
     23     -16.3904      1.00000
     24     -16.3412      1.00000
     25     -16.2768      1.00000
     26     -16.2474      1.00000
     27     -16.1029      1.00000
     28     -16.0822      1.00000
     29     -13.5527      1.00000
     30     -13.4896      1.00000
     31     -13.2602      1.00000
     32     -13.1729      1.00000
     33     -13.1438      1.00000
     34     -13.0882      1.00000
     35     -12.4189      1.00000
     36     -12.2673      1.00000
     37     -12.2343      1.00000
     38     -11.8944      1.00000
     39     -11.6982      1.00000
     40     -11.4773      1.00000
     41     -11.0402      1.00000
     42     -10.8853      1.00000
     43     -10.8054      1.00000
     44     -10.6173      1.00000
     45     -10.5984      1.00000
     46     -10.4917      1.00000
     47     -10.4271      1.00000
     48     -10.3393      1.00000
     49     -10.0629      1.00000
     50      -9.9816      1.00000
     51      -9.9667      1.00000
     52      -9.8717      1.00000
     53      -9.6794      1.00000
     54      -9.6052      1.00000
     55      -9.5709      1.00000
     56      -9.4018      1.00000
     57      -9.2998      1.00000
     58      -9.2335      1.00000
     59      -9.2015      1.00000
     60      -9.0953      1.00000
     61      -8.9680      1.00000
     62      -8.9402      1.00000
     63      -8.8453      1.00000
     64      -8.7822      1.00000
     65      -8.7463      1.00000
     66      -8.6123      1.00000
     67      -8.5818      1.00000
     68      -8.5305      1.00000
     69      -8.5012      1.00000
     70      -8.4363      1.00000
     71      -8.4175      1.00000
     72      -8.3843      1.00000
     73      -8.3462      1.00000
     74      -8.2801      1.00000
     75      -8.2452      1.00000
     76      -8.2029      1.00000
     77      -8.1952      1.00000
     78      -8.1529      1.00000
     79      -8.1326      1.00000
     80      -8.0979      1.00000
     81      -8.0559      1.00000
     82      -8.0283      1.00000
     83      -7.9793      1.00000
     84      -7.9700      1.00000
     85      -7.9294      1.00000
     86      -7.8864      1.00000
     87      -7.8585      1.00000
     88      -7.8340      1.00000
     89      -7.8048      1.00000
     90      -7.7748      1.00000
     91      -7.7250      1.00000
     92      -7.6883      1.00000
     93      -7.6409      1.00000
     94      -7.5575      1.00000
     95      -7.5429      1.00000
     96      -7.4711      1.00000
     97      -7.4390      1.00000
     98      -7.3724      1.00000
     99      -7.2463      1.00000
    100      -7.1102      1.00000
    101      -7.0756      1.00000
    102      -6.9822      1.00000
    103      -6.9363      1.00000
    104      -6.7739      1.00000
    105      -6.7256      1.00000
    106      -6.6611      1.00000
    107      -6.5828      1.00000
    108      -6.5298      1.00000
    109      -6.4612      1.00000
    110      -6.2830      1.00000
    111      -6.1020      1.00000
    112      -5.7605      1.00000
    113      -5.6764      1.00000
    114      -5.6284      1.00000
    115      -5.5491      1.00000
    116      -5.4067      1.00000
    117      -5.2756      1.00000
    118      -5.2608      1.00000
    119      -5.2019      1.00000
    120      -5.1182      1.00000
    121      -5.0365      1.00000
    122      -4.9840      1.00000
    123      -4.9313      1.00000
    124      -4.8906      1.00000
    125      -4.8202      1.00000
    126      -4.7656      1.00000
    127      -4.6870      1.00000
    128      -4.6299      1.00000
    129      -4.4817      1.00000
    130      -4.3749      1.00000
    131      -4.3213      1.00000
    132      -4.1387      1.00000
    133      -4.0287      1.00000
    134      -3.9210      1.00000
    135      -3.8193      1.00000
    136      -3.7372      1.00000
    137      -3.7140      1.00000
    138      -3.5863      1.00000
    139      -3.4473      1.00000
    140      -3.3213      1.00000
    141      -3.2970      1.00000
    142      -3.2359      1.00000
    143      -3.1472      1.00000
    144      -3.0428      1.00000
    145      -2.9495      0.00000
    146       0.1275      0.00000
    147       0.2193      0.00000
    148       0.2814      0.00000
    149       0.3955      0.00000
    150       0.4447      0.00000
    151       0.4728      0.00000
    152       1.0589      0.00000
    153       1.3129      0.00000
    154       1.5017      0.00000
    155       1.8163      0.00000
    156       1.8914      0.00000
    157       2.0740      0.00000
    158       2.1294      0.00000
    159       2.1718      0.00000
    160       2.5359      0.00000
    161       2.8017      0.00000
    162       2.8786      0.00000
    163       3.1293      0.00000
    164       3.2427      0.00000
    165       3.3132      0.00000
    166       3.3916      0.00000
    167       3.4410      0.00000
    168       3.5600      0.00000
    169       3.6355      0.00000
    170       3.7575      0.00000
    171       3.8137      0.00000
    172       3.9200      0.00000
    173       4.0814      0.00000
    174       4.2730      0.00000
    175       4.3949      0.00000
    176       4.4483      0.00000
    177       4.4911      0.00000
    178       4.5668      0.00000
    179       4.6942      0.00000
    180       4.7606      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.1290      1.00000
      2     -24.9240      1.00000
      3     -24.8340      1.00000
      4     -24.7246      1.00000
      5     -24.5790      1.00000
      6     -24.5288      1.00000
      7     -23.2862      1.00000
      8     -23.1300      1.00000
      9     -22.9917      1.00000
     10     -22.9582      1.00000
     11     -22.8719      1.00000
     12     -22.8427      1.00000
     13     -22.7160      1.00000
     14     -22.5416      1.00000
     15     -22.4923      1.00000
     16     -22.3203      1.00000
     17     -22.3052      1.00000
     18     -22.2367      1.00000
     19     -20.2781      1.00000
     20     -18.8361      1.00000
     21     -18.6506      1.00000
     22     -18.6102      1.00000
     23     -16.4327      1.00000
     24     -16.3141      1.00000
     25     -16.2835      1.00000
     26     -16.2482      1.00000
     27     -16.0846      1.00000
     28     -16.0630      1.00000
     29     -13.6106      1.00000
     30     -13.3685      1.00000
     31     -13.2595      1.00000
     32     -13.1937      1.00000
     33     -13.1248      1.00000
     34     -13.0808      1.00000
     35     -12.4011      1.00000
     36     -12.2581      1.00000
     37     -12.2180      1.00000
     38     -11.9845      1.00000
     39     -11.6224      1.00000
     40     -11.5470      1.00000
     41     -11.0967      1.00000
     42     -10.9741      1.00000
     43     -10.7732      1.00000
     44     -10.6084      1.00000
     45     -10.5595      1.00000
     46     -10.4517      1.00000
     47     -10.3745      1.00000
     48     -10.2248      1.00000
     49     -10.1209      1.00000
     50     -10.0435      1.00000
     51      -9.9776      1.00000
     52      -9.8717      1.00000
     53      -9.6950      1.00000
     54      -9.6170      1.00000
     55      -9.5351      1.00000
     56      -9.4978      1.00000
     57      -9.3603      1.00000
     58      -9.2740      1.00000
     59      -9.1544      1.00000
     60      -9.0464      1.00000
     61      -8.9609      1.00000
     62      -8.8970      1.00000
     63      -8.8256      1.00000
     64      -8.7793      1.00000
     65      -8.6901      1.00000
     66      -8.6457      1.00000
     67      -8.5932      1.00000
     68      -8.5547      1.00000
     69      -8.4938      1.00000
     70      -8.4430      1.00000
     71      -8.3961      1.00000
     72      -8.3513      1.00000
     73      -8.3297      1.00000
     74      -8.2752      1.00000
     75      -8.2559      1.00000
     76      -8.1990      1.00000
     77      -8.1658      1.00000
     78      -8.1601      1.00000
     79      -8.1033      1.00000
     80      -8.0538      1.00000
     81      -8.0336      1.00000
     82      -8.0164      1.00000
     83      -7.9857      1.00000
     84      -7.9508      1.00000
     85      -7.9147      1.00000
     86      -7.8897      1.00000
     87      -7.8387      1.00000
     88      -7.8095      1.00000
     89      -7.7826      1.00000
     90      -7.7587      1.00000
     91      -7.7379      1.00000
     92      -7.6988      1.00000
     93      -7.6344      1.00000
     94      -7.6040      1.00000
     95      -7.5560      1.00000
     96      -7.5130      1.00000
     97      -7.4378      1.00000
     98      -7.3758      1.00000
     99      -7.3373      1.00000
    100      -7.1906      1.00000
    101      -7.1370      1.00000
    102      -7.0084      1.00000
    103      -6.9487      1.00000
    104      -6.8260      1.00000
    105      -6.7518      1.00000
    106      -6.7187      1.00000
    107      -6.6039      1.00000
    108      -6.4813      1.00000
    109      -6.3847      1.00000
    110      -6.2908      1.00000
    111      -5.9713      1.00000
    112      -5.8925      1.00000
    113      -5.8078      1.00000
    114      -5.6545      1.00000
    115      -5.5652      1.00000
    116      -5.4490      1.00000
    117      -5.3495      1.00000
    118      -5.3082      1.00000
    119      -5.1744      1.00000
    120      -5.0627      1.00000
    121      -5.0360      1.00000
    122      -4.9720      1.00000
    123      -4.9098      1.00000
    124      -4.8442      1.00000
    125      -4.7833      1.00000
    126      -4.7244      1.00000
    127      -4.6715      1.00000
    128      -4.6246      1.00000
    129      -4.5045      1.00000
    130      -4.4453      1.00000
    131      -4.3538      1.00000
    132      -4.0393      1.00000
    133      -3.9528      1.00000
    134      -3.9126      1.00000
    135      -3.8047      1.00000
    136      -3.6798      1.00000
    137      -3.6017      1.00000
    138      -3.5039      1.00000
    139      -3.4325      1.00000
    140      -3.3293      1.00000
    141      -3.2667      1.00000
    142      -3.2252      1.00000
    143      -3.1000      1.00000
    144      -3.0173      1.00000
    145      -2.9005      0.00000
    146       0.1308      0.00000
    147       0.1839      0.00000
    148       0.2325      0.00000
    149       0.3356      0.00000
    150       0.3867      0.00000
    151       0.4426      0.00000
    152       0.8716      0.00000
    153       1.3128      0.00000
    154       1.5486      0.00000
    155       1.6957      0.00000
    156       1.8377      0.00000
    157       1.9240      0.00000
    158       1.9815      0.00000
    159       2.1175      0.00000
    160       2.4036      0.00000
    161       2.8063      0.00000
    162       2.9712      0.00000
    163       3.0917      0.00000
    164       3.1950      0.00000
    165       3.3254      0.00000
    166       3.4353      0.00000
    167       3.5286      0.00000
    168       3.6894      0.00000
    169       3.7192      0.00000
    170       3.9305      0.00000
    171       4.0433      0.00000
    172       4.1065      0.00000
    173       4.2064      0.00000
    174       4.3156      0.00000
    175       4.3494      0.00000
    176       4.5061      0.00000
    177       4.6104      0.00000
    178       4.6817      0.00000
    179       4.8481      0.00000
    180       4.9382      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
-12.912   0.034  -0.028   0.013   0.005 -13.105   0.032  -0.027
  0.034 -12.934   0.001   0.021  -0.021   0.032 -13.126   0.001
 -0.028   0.001 -12.926   0.014  -0.009  -0.027   0.001 -13.118
  0.013   0.021   0.014 -12.905   0.031   0.013   0.020   0.013
  0.005  -0.021  -0.009   0.031 -12.908   0.004  -0.020  -0.008
-13.105   0.032  -0.027   0.013   0.004 -13.232   0.030  -0.026
  0.032 -13.126   0.001   0.020  -0.020   0.030 -13.252   0.001
 -0.027   0.001 -13.118   0.013  -0.008  -0.026   0.001 -13.245
  0.013   0.020   0.013 -13.098   0.029   0.012   0.019   0.012
  0.004  -0.020  -0.008   0.029 -13.101   0.004  -0.019  -0.008
  0.001  -0.002  -0.001  -0.005  -0.004   0.001  -0.001  -0.001
  0.002  -0.002  -0.001  -0.007  -0.006   0.002  -0.002  -0.002
  0.006  -0.002  -0.011   0.001  -0.019   0.005  -0.002  -0.010
  0.001   0.018  -0.003   0.004  -0.001   0.000   0.017  -0.003
  0.019   0.001  -0.003  -0.004   0.004   0.018   0.000  -0.003
  0.006  -0.002  -0.012   0.001  -0.021   0.005  -0.002  -0.011
  0.001   0.021  -0.004   0.004  -0.001   0.000   0.019  -0.004
  0.021   0.001  -0.003  -0.004   0.004   0.019   0.000  -0.003
 pseudopotential strength for first ion, spin component:           2
-12.872   0.016  -0.038   0.014  -0.009 -13.068   0.015  -0.036
  0.016 -12.890   0.012   0.020  -0.006   0.015 -13.085   0.011
 -0.038   0.012 -12.896   0.013  -0.001  -0.036   0.011 -13.090
  0.014   0.020   0.013 -12.881   0.030   0.014   0.019   0.012
 -0.009  -0.006  -0.001   0.030 -12.873  -0.008  -0.006  -0.000
-13.068   0.015  -0.036   0.014  -0.008 -13.198   0.015  -0.035
  0.015 -13.085   0.011   0.019  -0.006   0.015 -13.214   0.011
 -0.036   0.011 -13.090   0.012  -0.000  -0.035   0.011 -13.219
  0.014   0.019   0.012 -13.076   0.029   0.013   0.018   0.012
 -0.008  -0.006  -0.000   0.029 -13.069  -0.008  -0.005  -0.000
 -0.001  -0.001  -0.000  -0.003  -0.001  -0.000  -0.000  -0.000
 -0.000  -0.001  -0.000  -0.004  -0.002   0.000  -0.001  -0.001
  0.007  -0.004  -0.012   0.000  -0.021   0.006  -0.003  -0.011
  0.000   0.020  -0.003   0.004  -0.000   0.000   0.018  -0.003
  0.020   0.000  -0.004  -0.004   0.004   0.019   0.000  -0.003
  0.008  -0.004  -0.013   0.000  -0.023   0.007  -0.004  -0.012
  0.000   0.023  -0.004   0.005  -0.000  -0.000   0.021  -0.003
  0.022   0.000  -0.004  -0.004   0.004   0.020  -0.000  -0.004
 total augmentation occupancy for first ion, spin component:           1
  4.753  -0.403  -1.264   0.212  -1.040  -2.712   0.402   1.239  -0.206   1.021  -0.521   0.063   0.510   0.110   0.226  -0.102
 -0.403   3.582   0.286  -0.741   0.087   0.402  -1.535  -0.290   0.694  -0.098  -0.148   0.044   0.040  -0.084   0.108  -0.015
 -1.264   0.286   3.730  -0.116   0.683   1.239  -0.290  -1.679   0.113  -0.667   0.364  -0.063  -0.278   0.143  -0.225   0.047
  0.212  -0.741  -0.116   5.192   1.088  -0.207   0.694   0.113  -3.057  -1.034  -0.192   0.063   0.084  -0.211  -0.333  -0.025
 -1.040   0.087   0.683   1.088   4.103   1.021  -0.098  -0.667  -1.034  -2.055   0.095  -0.028  -0.176  -0.169  -0.377   0.031
 -2.712   0.402   1.239  -0.207   1.021   2.666  -0.395  -1.211   0.200  -0.997   0.519  -0.092  -0.509  -0.102  -0.229   0.118
  0.402  -1.535  -0.290   0.694  -0.098  -0.395   1.484   0.290  -0.647   0.104   0.145  -0.051  -0.031   0.067  -0.100   0.013
  1.239  -0.290  -1.679   0.113  -0.667  -1.211   0.290   1.627  -0.110   0.647  -0.366   0.079   0.279  -0.133   0.222  -0.060
 -0.206   0.694   0.113  -3.057  -1.034   0.200  -0.647  -0.110   2.926   0.981   0.186  -0.070  -0.080   0.200   0.322   0.027
  1.021  -0.098  -0.667  -1.034  -2.055  -0.997   0.104   0.647   0.981   2.007  -0.091   0.032   0.187   0.160   0.365  -0.045
 -0.521  -0.148   0.364  -0.192   0.095   0.519   0.145  -0.366   0.186  -0.091   2.448  -0.723  -0.184   0.053  -0.034   0.052
  0.063   0.044  -0.063   0.063  -0.028  -0.092  -0.051   0.079  -0.070   0.032  -0.723   0.243   0.043  -0.015  -0.002  -0.016
  0.510   0.040  -0.278   0.084  -0.176  -0.509  -0.031   0.279  -0.080   0.187  -0.184   0.043   0.391   0.022   0.068  -0.095
  0.110  -0.084   0.143  -0.211  -0.169  -0.102   0.067  -0.133   0.200   0.160   0.053  -0.015   0.022   0.308   0.029  -0.006
  0.226   0.108  -0.225  -0.333  -0.377  -0.229  -0.100   0.222   0.322   0.365  -0.034  -0.002   0.068   0.029   0.381  -0.014
 -0.102  -0.015   0.047  -0.025   0.031   0.118   0.013  -0.060   0.027  -0.045   0.052  -0.016  -0.095  -0.006  -0.014   0.026
 -0.027   0.028  -0.024   0.059   0.039   0.029  -0.020   0.027  -0.059  -0.042  -0.015   0.005  -0.006  -0.074  -0.008   0.002
 -0.023  -0.027   0.046   0.066   0.084   0.039   0.029  -0.053  -0.074  -0.088   0.005  -0.000  -0.014  -0.008  -0.089   0.004
 total augmentation occupancy for first ion, spin component:           2
  0.207  -0.229  -0.121   0.014  -0.169  -0.163   0.185   0.097  -0.012   0.136  -0.005   0.005   0.031  -0.022   0.009  -0.004
 -0.229   0.252   0.139  -0.028   0.183   0.184  -0.198  -0.111   0.025  -0.147   0.006  -0.004  -0.034   0.021  -0.012   0.004
 -0.121   0.139   0.082  -0.009   0.102   0.097  -0.112  -0.062   0.007  -0.081   0.003  -0.003  -0.018   0.013  -0.006   0.002
  0.014  -0.028  -0.009   0.001  -0.017  -0.011   0.024   0.007   0.004   0.015  -0.005  -0.004   0.004  -0.004   0.001   0.000
 -0.169   0.183   0.102  -0.017   0.142   0.136  -0.147  -0.081   0.015  -0.110   0.003  -0.005  -0.024   0.017  -0.009   0.003
 -0.163   0.184   0.097  -0.011   0.136   0.125  -0.148  -0.077   0.009  -0.109   0.004  -0.004  -0.025   0.018  -0.007   0.004
  0.185  -0.198  -0.112   0.024  -0.147  -0.148   0.152   0.089  -0.021   0.117  -0.005   0.004   0.028  -0.017   0.010  -0.004
  0.097  -0.111  -0.062   0.007  -0.081  -0.077   0.089   0.045  -0.005   0.065  -0.002   0.003   0.015  -0.010   0.004  -0.002
 -0.012   0.025   0.007   0.004   0.015   0.009  -0.021  -0.005  -0.009  -0.013   0.005   0.003  -0.004   0.004  -0.001  -0.000
  0.136  -0.147  -0.081   0.015  -0.110  -0.109   0.117   0.065  -0.013   0.083  -0.002   0.004   0.020  -0.013   0.008  -0.003
 -0.005   0.006   0.003  -0.005   0.003   0.004  -0.005  -0.002   0.005  -0.002  -0.009  -0.001   0.001   0.000   0.001   0.001
  0.005  -0.004  -0.003  -0.004  -0.005  -0.004   0.004   0.003   0.003   0.004  -0.001   0.001   0.002  -0.001   0.001  -0.001
  0.031  -0.034  -0.018   0.004  -0.024  -0.025   0.028   0.015  -0.004   0.020   0.001   0.002   0.004  -0.003   0.001  -0.001
 -0.022   0.021   0.013  -0.004   0.017   0.018  -0.017  -0.010   0.004  -0.013   0.000  -0.001  -0.003   0.001  -0.001   0.001
  0.009  -0.012  -0.006   0.001  -0.009  -0.007   0.010   0.004  -0.001   0.008   0.001   0.001   0.001  -0.001  -0.000  -0.000
 -0.004   0.004   0.002   0.000   0.003   0.004  -0.004  -0.002  -0.000  -0.003   0.001  -0.001  -0.001   0.001  -0.000   0.000
  0.002  -0.002  -0.001   0.000  -0.002  -0.002   0.002   0.001  -0.000   0.002  -0.000   0.000   0.001  -0.000   0.000  -0.000
 -0.001   0.002   0.001   0.000   0.001   0.001  -0.001  -0.001  -0.000  -0.001   0.000  -0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.396   0.393   9.881  10.671
  2        0.399   0.400   9.903  10.702
  3        0.397   0.403   9.900  10.700
  4        0.395   0.386   9.898  10.679
  5        0.395   0.385   9.898  10.678
  6        0.397   0.394   9.901  10.691
  7        0.638   0.046   0.000   0.684
  8        0.637   0.047   0.000   0.684
  9        0.637   0.047   0.000   0.684
 10        0.638   0.049   0.000   0.688
 11        0.637   0.050   0.000   0.687
 12        0.637   0.049   0.000   0.687
 13        0.626   0.119   0.000   0.745
 14        0.857   1.702   0.000   2.558
 15        0.858   1.693   0.000   2.551
 16        0.856   1.700   0.000   2.556
 17        0.854   1.697   0.000   2.551
 18        0.855   1.699   0.000   2.554
 19        0.854   1.696   0.000   2.550
 20        0.869   1.794   0.000   2.663
 21        0.870   1.793   0.000   2.663
 22        0.870   1.787   0.000   2.657
 23        0.860   1.804   0.000   2.664
 24        0.865   1.761   0.000   2.626
 25        0.860   1.806   0.000   2.667
 26        0.858   1.803   0.000   2.661
 27        0.863   1.776   0.000   2.640
 28        0.858   1.807   0.000   2.665
 29        0.861   1.689   0.000   2.550
 30        0.862   1.695   0.000   2.557
 31        0.863   1.699   0.000   2.561
 32        0.862   1.690   0.000   2.552
 33        0.862   1.697   0.000   2.560
 34        0.862   1.690   0.000   2.552
 35        0.879   1.766   0.000   2.646
 36        0.881   1.778   0.000   2.659
 37        0.880   1.767   0.000   2.647
 38        1.552   3.565   0.000   5.117
 39        1.556   3.568   0.000   5.124
 40        1.557   3.545   0.000   5.102
 41        1.549   3.563   0.000   5.112
 42        1.551   3.561   0.000   5.111
 43        1.549   3.561   0.000   5.109
 44        1.567   3.577   0.000   5.144
 45        1.570   3.598   0.000   5.167
 46        1.563   3.599   0.000   5.162
 47        1.563   3.601   0.000   5.164
 48        1.566   3.599   0.000   5.165
 49        1.564   3.600   0.000   5.164
 50        1.570   3.568   0.000   5.137
 51        1.570   3.562   0.000   5.132
 52        1.570   3.580   0.000   5.150
 53        1.569   3.564   0.000   5.133
 54        1.570   3.564   0.000   5.134
 55        1.569   3.565   0.000   5.134
 56        1.569   3.457   0.000   5.026
------------------------------------------------
tot       57.244 112.356  59.380 228.980
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.005   0.001   0.033   0.029
  2       -0.000  -0.000   0.002   0.001
  3       -0.001   0.000   0.009   0.008
  4       -0.000   0.000   0.000   0.000
  5       -0.000   0.000   0.001   0.000
  6       -0.000   0.000   0.002   0.002
  7       -0.000   0.000   0.000  -0.000
  8       -0.001   0.000   0.000  -0.000
  9       -0.001   0.000   0.000  -0.000
 10        0.000   0.000   0.000   0.000
 11        0.001  -0.000   0.000   0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.004   0.003   0.000  -0.001
 14       -0.000  -0.000   0.000  -0.000
 15       -0.000   0.012   0.000   0.011
 16       -0.000  -0.001   0.000  -0.001
 17       -0.000  -0.003   0.000  -0.003
 18       -0.001  -0.006   0.000  -0.007
 19        0.000   0.000   0.000   0.000
 20        0.000   0.001   0.000   0.001
 21        0.000   0.013   0.000   0.014
 22        0.001   0.018   0.000   0.019
 23        0.000   0.002   0.000   0.002
 24        0.005   0.091   0.000   0.096
 25        0.000   0.003   0.000   0.004
 26        0.001   0.010   0.000   0.011
 27        0.005   0.084   0.000   0.089
 28        0.000   0.001   0.000   0.001
 29       -0.000  -0.001   0.000  -0.001
 30       -0.001  -0.002   0.000  -0.003
 31       -0.000   0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.001
 33       -0.001  -0.001   0.000  -0.002
 34       -0.000  -0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.002  -0.023   0.000  -0.026
 37       -0.000   0.000   0.000   0.000
 38        0.000   0.004   0.000   0.004
 39        0.001   0.079   0.000   0.081
 40        0.001   0.040   0.000   0.041
 41        0.000   0.002   0.000   0.002
 42        0.000   0.010   0.000   0.010
 43        0.000   0.003   0.000   0.003
 44        0.000   0.016   0.000   0.016
 45       -0.000   0.003   0.000   0.003
 46       -0.000   0.000   0.000   0.000
 47        0.000   0.002   0.000   0.002
 48        0.000   0.012   0.000   0.013
 49        0.000   0.001   0.000   0.001
 50        0.000   0.006   0.000   0.006
 51        0.000   0.019   0.000   0.019
 52       -0.000   0.002   0.000   0.001
 53        0.000   0.003   0.000   0.003
 54        0.000   0.017   0.000   0.018
 55        0.000   0.000   0.000   0.000
 56        0.004   0.228   0.000   0.232
------------------------------------------------
tot        0.002   0.652   0.046   0.700
 
    FORLOC:  cpu time    0.0192: real time    0.0192
    FORNL :  cpu time    4.6053: real time    4.6114
    STRESS:  cpu time    5.4027: real time    5.4288
    FORCOR:  cpu time    0.2290: real time    0.2308
    OFIELD:  cpu time    0.0010: real time    0.0028

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

         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)   -4.35598

 E6    (eV) :    -2.9686
 E8    (eV) :    -1.3874
 % E8        : 31.85
    FORVDW:  cpu time    0.2303: real time    0.4029

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   376.16643   376.16643   376.16643
  Ewald   26509.95283 -4762.50823 -5406.81519   276.03896   790.38990  -154.20619
  Hartree 31359.74469  2833.75791  2354.09963   161.67290   744.26477   -88.96849
  E(xc)   -1383.63565 -1390.32677 -1391.11902     0.48892     0.07840    -0.32827
  Local  -60849.63151 -1167.57928   -46.32350  -427.41165 -1532.14055   228.60871
  n-local  -779.18687  -764.12433  -762.41834     1.03754    -0.57698     0.14876
  augment   349.59170   351.68770   351.27652    -0.54197    -0.31051     0.91311
  Kinetic  4422.13001  4526.36861  4528.19826   -11.03335    -1.26819    14.59006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.80227    -2.70757    -2.71536     0.03752    -0.02318     0.00350
  -------------------------------------------------------------------------------------
  Total       1.32937     0.73448     0.34943     0.28889     0.41368     0.76118
  in kB       1.59204     0.87961     0.41847     0.34597     0.49542     0.91158
  external pressure =        0.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1337.83
      direct lattice vectors                 reciprocal lattice vectors
     6.793510000  0.000000000  0.000000000     0.147199312  0.022098376  0.038280544
    -2.263880160 15.079913721  0.000000000     0.000000000  0.066313377  0.038293082
    -2.264011757 -7.540986141 13.058971245     0.000000000  0.000000000  0.076575710

  length of vectors
     6.793510000 15.248900000 15.248899999     0.153692471  0.076575610  0.076575710


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.418E+02 0.477E+03 -.436E+03   0.397E+02 -.483E+03 0.437E+03   0.222E+01 0.620E+01 -.744E+00
   0.801E+02 -.726E+03 -.277E+03   -.772E+02 0.724E+03 0.276E+03   -.291E+01 0.114E+01 0.128E+01
   0.809E+02 0.232E+02 0.722E+03   -.782E+02 -.225E+02 -.719E+03   -.268E+01 -.651E+00 -.253E+01
   0.544E+02 0.120E+03 -.713E+03   -.522E+02 -.121E+03 0.711E+03   -.222E+01 0.755E+00 0.150E+01
   0.568E+02 0.594E+03 0.453E+03   -.548E+02 -.593E+03 -.452E+03   -.207E+01 -.135E+01 -.923E+00
   0.581E+02 -.665E+03 0.268E+03   -.560E+02 0.663E+03 -.268E+03   -.218E+01 0.215E+01 -.264E+00
   -.578E+02 0.199E+02 0.374E+02   0.633E+02 -.208E+02 -.390E+02   -.551E+01 0.876E+00 0.159E+01
   -.581E+02 0.223E+02 -.297E+02   0.636E+02 -.231E+02 0.312E+02   -.557E+01 0.805E+00 -.156E+01
   -.586E+02 -.457E+02 -.237E+01   0.641E+02 0.475E+02 0.245E+01   -.555E+01 -.174E+01 -.725E-01
   0.533E+02 -.306E+02 -.479E+02   -.591E+02 0.314E+02 0.496E+02   0.574E+01 -.841E+00 -.163E+01
   0.540E+02 -.255E+02 0.531E+02   -.598E+02 0.264E+02 -.546E+02   0.579E+01 -.876E+00 0.152E+01
   0.531E+02 0.525E+02 -.476E+01   -.588E+02 -.543E+02 0.460E+01   0.573E+01 0.182E+01 0.160E+00
   0.785E+02 0.992E+02 -.878E+02   -.853E+02 -.994E+02 0.923E+02   0.681E+01 0.135E+00 -.445E+01
   0.315E+00 -.174E+03 0.605E+02   -.274E+01 0.179E+03 -.620E+02   0.243E+01 -.492E+01 0.150E+01
   -.918E+01 0.133E+03 0.169E+03   0.680E+01 -.137E+03 -.173E+03   0.237E+01 0.415E+01 0.340E+01
   0.708E+01 -.917E+01 -.194E+03   -.949E+01 0.798E+01 0.199E+03   0.241E+01 0.119E+01 -.472E+01
   0.143E+01 0.140E+02 0.160E+03   -.365E+01 -.151E+02 -.166E+03   0.222E+01 0.102E+01 0.521E+01
   0.116E+01 -.146E+03 -.471E+02   -.287E+01 0.151E+03 0.489E+02   0.171E+01 -.502E+01 -.176E+01
   0.440E+00 0.132E+03 -.102E+03   -.270E+01 -.136E+03 0.106E+03   0.226E+01 0.391E+01 -.368E+01
   -.112E+03 0.172E+02 0.404E+02   0.114E+03 -.176E+02 -.410E+02   -.193E+01 0.375E+00 0.513E+00
   -.118E+03 0.270E+02 -.831E+01   0.120E+03 -.273E+02 0.904E+01   -.215E+01 0.285E+00 -.738E+00
   -.111E+03 -.644E+02 -.130E+02   0.113E+03 0.650E+02 0.129E+02   -.198E+01 -.605E+00 0.131E+00
   0.125E+02 -.159E+03 -.325E+02   -.119E+02 0.159E+03 0.327E+02   -.628E+00 -.575E+00 -.137E+00
   0.136E+02 0.436E+02 0.188E+03   -.133E+02 -.434E+02 -.188E+03   -.385E+00 -.154E+00 -.109E+00
   0.243E+02 0.685E+02 -.133E+03   -.238E+02 -.688E+02 0.134E+03   -.577E+00 0.216E+00 -.376E+00
   0.162E+02 0.870E+02 0.102E+03   -.153E+02 -.874E+02 -.103E+03   -.846E+00 0.382E+00 0.763E+00
   0.120E+02 -.131E+03 0.406E+02   -.112E+02 0.132E+03 -.404E+02   -.831E+00 -.715E+00 -.213E+00
   0.140E+02 0.470E+02 -.137E+03   -.132E+02 -.475E+02 0.138E+03   -.818E+00 0.473E+00 -.760E+00
   -.550E+02 -.287E+03 -.989E+01   0.582E+02 0.291E+03 0.695E+01   -.321E+01 -.421E+01 0.294E+01
   -.330E+02 0.110E+03 0.290E+03   0.355E+02 -.114E+03 -.291E+03   -.257E+01 0.422E+01 0.137E+01
   -.319E+02 0.102E+03 -.246E+03   0.347E+02 -.101E+03 0.251E+03   -.275E+01 -.637E+00 -.533E+01
   -.435E+02 0.122E+03 0.232E+03   0.469E+02 -.122E+03 -.237E+03   -.341E+01 -.497E-01 0.559E+01
   -.447E+02 -.261E+03 -.271E+01   0.478E+02 0.266E+03 0.532E+01   -.314E+01 -.451E+01 -.260E+01
   -.432E+02 0.143E+03 -.226E+03   0.466E+02 -.147E+03 0.229E+03   -.344E+01 0.487E+01 -.283E+01
   0.883E+02 -.777E+02 -.117E+03   -.906E+02 0.780E+02 0.117E+03   0.225E+01 -.343E+00 -.907E+00
   0.918E+02 -.561E+02 0.144E+03   -.944E+02 0.568E+02 -.144E+03   0.269E+01 -.666E+00 0.636E+00
   0.925E+02 0.121E+03 -.182E+02   -.947E+02 -.122E+03 0.179E+02   0.227E+01 0.936E+00 0.232E+00
   -.661E+02 -.282E+03 0.243E+03   0.862E+02 0.256E+03 -.242E+03   -.201E+02 0.256E+02 -.145E+01
   -.105E+03 0.261E+03 0.175E+03   0.124E+03 -.242E+03 -.153E+03   -.188E+02 -.187E+02 -.221E+02
   -.934E+02 -.177E+03 -.358E+03   0.117E+03 0.190E+03 0.334E+03   -.232E+02 -.130E+02 0.232E+02
   -.719E+02 -.994E+02 0.338E+03   0.905E+02 0.111E+03 -.316E+03   -.185E+02 -.112E+02 -.227E+02
   -.692E+02 -.231E+03 -.243E+03   0.874E+02 0.204E+03 0.241E+03   -.182E+02 0.268E+02 0.148E+01
   -.694E+02 0.354E+03 -.791E+02   0.874E+02 -.341E+03 0.575E+02   -.181E+02 -.130E+02 0.216E+02
   -.289E+02 -.219E+03 -.550E+02   0.393E+02 0.184E+03 0.638E+02   -.103E+02 0.343E+02 -.877E+01
   -.800E+02 -.633E+02 0.345E+03   0.103E+03 0.895E+02 -.326E+03   -.233E+02 -.262E+02 -.188E+02
   -.131E+02 0.124E+03 -.178E+03   0.292E+02 -.118E+03 0.149E+03   -.161E+02 -.605E+01 0.292E+02
   -.658E+01 0.680E+02 0.199E+03   0.176E+02 -.559E+02 -.169E+03   -.110E+02 -.121E+02 -.295E+02
   -.136E+02 -.194E+03 -.414E+02   0.259E+02 0.161E+03 0.378E+02   -.123E+02 0.330E+02 0.356E+01
   -.118E+02 0.146E+03 -.156E+03   0.238E+02 -.127E+03 0.130E+03   -.120E+02 -.188E+02 0.257E+02
   0.680E+02 -.592E+03 -.226E+03   -.101E+03 0.617E+03 0.239E+03   0.327E+02 -.254E+02 -.135E+02
   0.101E+03 0.118E+03 0.592E+03   -.137E+03 -.124E+03 -.614E+03   0.361E+02 0.644E+01 0.226E+02
   0.532E+02 0.374E+03 -.399E+03   -.898E+02 -.394E+03 0.411E+03   0.366E+02 0.205E+02 -.127E+02
   0.729E+02 0.438E+03 0.376E+03   -.106E+03 -.462E+03 -.391E+03   0.334E+02 0.235E+02 0.153E+02
   0.751E+02 -.546E+03 0.205E+03   -.109E+03 0.571E+03 -.219E+03   0.337E+02 -.247E+02 0.133E+02
   0.718E+02 0.111E+03 -.574E+03   -.105E+03 -.112E+03 0.603E+03   0.330E+02 0.106E+01 -.281E+02
   0.917E+02 0.669E+03 -.250E+03   -.659E+02 -.684E+03 0.229E+03   -.258E+02 0.149E+02 0.206E+02
 -----------------------------------------------------------------------------------------------
   0.326E+02 -.250E+02 -.108E+02   -.213E-12 -.227E-12 -.568E-13   -.326E+02 0.250E+02 0.108E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.53150     -1.07016      9.51049        -0.001325     -0.006754      0.001538
      3.18676      1.04281      9.06459         0.001332      0.000779      0.004218
      0.84490     -0.18456      7.68685         0.002316      0.004992      0.000357
      3.08668      7.26295      5.48885        -0.002041     -0.001142     -0.000853
      0.82359      6.68309      3.63963        -0.002711     -0.001036     -0.000289
     -1.44745      8.57080      4.06356        -0.002807      0.000753     -0.000871
      2.79946      3.61743      6.30334         0.000145      0.001337      0.001921
      0.52962     -3.89770      6.78390         0.004686      0.001589     -0.003648
      0.54986      7.88503      0.07892         0.001758     -0.000007      0.000661
     -1.91990      4.30656      7.61081         0.003624      0.001432      0.000259
      2.56084     -3.19861      5.57668         0.001562     -0.001138      0.010072
      0.35266     -1.10791     13.04228         0.004033     -0.001038      0.000283
      3.50220     -2.74717     10.02310        -0.003611     -0.011722     -0.021882
      1.12631      2.79284      7.37550         0.008637      0.011010     -0.001190
     -1.15338     -2.56825      6.94629         0.005206     -0.003898     -0.005598
      3.40728     -0.13128     11.86666         0.002593     -0.005340      0.008202
     -1.16090      7.38733      1.28348         0.003353      0.000126     -0.009103
      3.35583     10.32410      5.79552         0.003832      0.006276      0.006478
      1.09351      4.91208      6.11204         0.002232     -0.005847      0.005300
      1.76406      3.78077      6.60113        -0.004776      0.001825      0.000688
     -0.51017     -3.74652      6.49741        -0.005251     -0.002570     -0.007550
     -0.48955      7.55882      0.06222        -0.011488     -0.001404      0.000268
     -0.24020      2.99934      7.76001        -0.003209      0.010302      0.000204
      4.23531     -2.37074      6.59915        -0.008528     -0.008423      0.000995
      2.03498     -0.56427     11.85514        -0.000474     -0.007091     -0.000684
      4.25612      6.96713      1.24814        -0.004512     -0.000148      0.000831
      1.96353     10.55153      5.45055        -0.009376     -0.000485      0.010700
     -0.27931      5.10380      6.49928        -0.011666     -0.003112      0.004083
     -1.06703      2.03118      8.49953         0.000468      0.007496      0.001070
      3.40894     -1.20920      7.01664        -0.003132     -0.003588     -0.004409
      1.21902     -0.72979     10.64518         0.002814     -0.004954     -0.000303
      3.38727      6.83231      2.41849        -0.001987      0.001431      0.000609
      1.10460      9.57448      4.76253        -0.000429      0.002455      0.005662
     -1.14262      6.17537      6.00783        -0.003849     -0.001013     -0.000297
     -0.88074      4.15567      7.32614         0.007597     -0.003254      0.003649
      3.60365     -3.34777      5.84647         0.000558      0.003836      0.007959
      3.65624      6.75452      0.00701         0.004601      0.000214     -0.007760
      1.78597      1.67208      7.67879         0.003019     -0.002142      0.006818
     -0.50384     -1.71993      7.70002         0.007371      0.010282     -0.000804
     -2.70840      0.17304     10.76301         0.002639     -0.004065     -0.004052
     -0.51830      7.66228      2.43018         0.001808      0.004106      0.003934
      3.98343      9.18477      5.49429         0.000396     -0.006808     -0.001233
      1.73310      5.74098      5.26698        -0.000073      0.003833     -0.005878
     -0.65442      0.82065      8.67281         0.002225      0.000872      0.007339
      3.94463     -0.33385      7.77338         0.008976      0.013741     -0.000535
      1.72934     -0.35788      9.51072         0.003677     -0.004207     -0.005604
      3.78732      7.32202      3.54794        -0.006598      0.009177      0.004221
      1.52027      8.36256      4.64680        -0.001182     -0.004918      0.005567
     -0.73576      6.89170      5.01022        -0.001593      0.001033     -0.006905
     -2.21378      2.42066      8.91543        -0.000514      0.004137      0.006122
      2.19824     -1.16211      6.60110         0.006236      0.008026     -0.000316
      0.05788     -1.22117     10.73819        -0.001087     -0.012226     -0.001146
      2.23929      6.28093      2.30428        -0.005559      0.000319     -0.004023
     -0.04172      9.94570      4.33892        -0.008243      0.004043      0.009948
     -2.29441      6.36215      6.53508        -0.006058     -0.000701      0.000308
      4.31648     -2.74935      9.48737         0.014390     -0.006393     -0.025333
 -----------------------------------------------------------------------------------
    total drift:                                0.003180      0.001350      0.001333


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -386.16751791 eV

  energy  without entropy=     -386.16751790  energy(sigma->0) =     -386.16751791
 


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


    POTLOK:  cpu time    0.3301: real time    0.3312


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


 stress matrix after NEB project (eV)
      1.32937      0.28889      0.76118
      0.28889      0.73448      0.41368
      0.76118      0.41368      0.34943
  FORCES: max atom, RMS     0.029828    0.009874
  FORCE total and by dimension    0.073891    0.025333
  Stress total and by dimension    2.024042    1.329371
 writing wavefunctions
     LOOP+:  cpu time   53.1257: real time   53.6170
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.396   0.393   9.881  10.671
  2        0.399   0.400   9.903  10.702
  3        0.397   0.403   9.900  10.700
  4        0.395   0.386   9.898  10.679
  5        0.395   0.385   9.898  10.678
  6        0.397   0.394   9.901  10.691
  7        0.638   0.046   0.000   0.684
  8        0.637   0.047   0.000   0.684
  9        0.637   0.047   0.000   0.684
 10        0.638   0.049   0.000   0.688
 11        0.637   0.050   0.000   0.687
 12        0.637   0.049   0.000   0.687
 13        0.626   0.119   0.000   0.745
 14        0.857   1.702   0.000   2.558
 15        0.858   1.693   0.000   2.551
 16        0.856   1.700   0.000   2.556
 17        0.854   1.697   0.000   2.551
 18        0.855   1.699   0.000   2.554
 19        0.854   1.696   0.000   2.550
 20        0.869   1.794   0.000   2.663
 21        0.870   1.793   0.000   2.663
 22        0.870   1.787   0.000   2.657
 23        0.860   1.804   0.000   2.664
 24        0.865   1.761   0.000   2.626
 25        0.860   1.806   0.000   2.667
 26        0.858   1.803   0.000   2.661
 27        0.863   1.776   0.000   2.640
 28        0.858   1.807   0.000   2.665
 29        0.861   1.689   0.000   2.550
 30        0.862   1.695   0.000   2.557
 31        0.863   1.699   0.000   2.561
 32        0.862   1.690   0.000   2.552
 33        0.862   1.697   0.000   2.560
 34        0.862   1.690   0.000   2.552
 35        0.879   1.766   0.000   2.646
 36        0.881   1.778   0.000   2.659
 37        0.880   1.767   0.000   2.647
 38        1.552   3.565   0.000   5.117
 39        1.556   3.568   0.000   5.124
 40        1.557   3.545   0.000   5.102
 41        1.549   3.563   0.000   5.112
 42        1.551   3.561   0.000   5.111
 43        1.549   3.561   0.000   5.109
 44        1.567   3.577   0.000   5.144
 45        1.570   3.598   0.000   5.167
 46        1.563   3.599   0.000   5.162
 47        1.563   3.601   0.000   5.164
 48        1.566   3.599   0.000   5.165
 49        1.564   3.600   0.000   5.164
 50        1.570   3.568   0.000   5.137
 51        1.570   3.562   0.000   5.132
 52        1.570   3.580   0.000   5.150
 53        1.569   3.564   0.000   5.133
 54        1.570   3.564   0.000   5.134
 55        1.569   3.565   0.000   5.134
 56        1.569   3.457   0.000   5.026
------------------------------------------------
tot       57.244 112.356  59.380 228.980
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.005   0.001   0.033   0.029
  2       -0.000  -0.000   0.002   0.001
  3       -0.001   0.000   0.009   0.008
  4       -0.000   0.000   0.000   0.000
  5       -0.000   0.000   0.001   0.000
  6       -0.000   0.000   0.002   0.002
  7       -0.000   0.000   0.000  -0.000
  8       -0.001   0.000   0.000  -0.000
  9       -0.001   0.000   0.000  -0.000
 10        0.000   0.000   0.000   0.000
 11        0.001  -0.000   0.000   0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.004   0.003   0.000  -0.001
 14       -0.000  -0.000   0.000  -0.000
 15       -0.000   0.012   0.000   0.011
 16       -0.000  -0.001   0.000  -0.001
 17       -0.000  -0.003   0.000  -0.003
 18       -0.001  -0.006   0.000  -0.007
 19        0.000   0.000   0.000   0.000
 20        0.000   0.001   0.000   0.001
 21        0.000   0.013   0.000   0.014
 22        0.001   0.018   0.000   0.019
 23        0.000   0.002   0.000   0.002
 24        0.005   0.091   0.000   0.096
 25        0.000   0.003   0.000   0.004
 26        0.001   0.010   0.000   0.011
 27        0.005   0.084   0.000   0.089
 28        0.000   0.001   0.000   0.001
 29       -0.000  -0.001   0.000  -0.001
 30       -0.001  -0.002   0.000  -0.003
 31       -0.000   0.000   0.000  -0.000
 32       -0.000  -0.000   0.000  -0.001
 33       -0.001  -0.001   0.000  -0.002
 34       -0.000  -0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.002  -0.023   0.000  -0.026
 37       -0.000   0.000   0.000   0.000
 38        0.000   0.004   0.000   0.004
 39        0.001   0.079   0.000   0.081
 40        0.001   0.040   0.000   0.041
 41        0.000   0.002   0.000   0.002
 42        0.000   0.010   0.000   0.010
 43        0.000   0.003   0.000   0.003
 44        0.000   0.016   0.000   0.016
 45       -0.000   0.003   0.000   0.003
 46       -0.000   0.000   0.000   0.000
 47        0.000   0.002   0.000   0.002
 48        0.000   0.012   0.000   0.013
 49        0.000   0.001   0.000   0.001
 50        0.000   0.006   0.000   0.006
 51        0.000   0.019   0.000   0.019
 52       -0.000   0.002   0.000   0.001
 53        0.000   0.003   0.000   0.003
 54        0.000   0.017   0.000   0.018
 55        0.000   0.000   0.000   0.000
 56        0.004   0.228   0.000   0.232
------------------------------------------------
tot        0.002   0.652   0.046   0.700
 

 total amount of memory used by VASP on root node   125038. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19924. kBytes
   fftplans  :       5986. kBytes
   grid      :      18071. kBytes
   one-center:        186. kBytes
   wavefun   :      50871. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      104.419
                            User time (sec):      102.019
                          System time (sec):        2.401
                         Elapsed time (sec):      107.413
  
                   Maximum memory used (kb):      254432.
                   Average memory used (kb):           0.
  
                          Minor page faults:        70749
                          Major page faults:            7
                 Voluntary context switches:        26799
