 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.06.03  11:35:43
 running on  120 total cores
 distrk:  each k-point on  120 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   12 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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  0.122  0.290  0.725-  60 1.93  56 2.01  43 2.06  49 2.23  48 2.23  44 2.29   3 3.05
   2  0.833  0.414  0.689-  54 1.96  49 2.02  50 2.05  42 2.06  44 2.14   3 2.98
   3  0.410  0.278  0.586-  55 1.99  43 2.05  50 2.05  48 2.07  42 2.10   2 2.98   1 3.05
   4  0.828  0.694  0.420-  59 1.98  47 2.06  51 2.08  52 2.08  46 2.10   5 2.97   6 2.97
   5  0.413  0.583  0.279-  57 2.00  45 2.05  52 2.06  47 2.07  53 2.09   4 2.97   6 3.00
   6  0.137  0.725  0.312-  58 1.97  46 2.04  53 2.05  51 2.09  45 2.12   4 2.97   5 3.00
   7  0.732  0.479  0.481-  23 1.09
   8  0.249  0.001  0.520-  24 1.09
   9  0.261  0.524  0.005-  25 1.09
  10  0.104  0.577  0.581-  38 1.09
  11  0.522  0.999  0.419-  39 1.09
  12  0.530  0.422  0.999-  40 1.09
  13  0.743  0.103  0.722-  41 1.10
  14  0.692  0.970  0.626-  41 1.10
  15  0.484  0.026  0.665-  41 1.10
  16  0.653  0.005  0.751-  41 1.10
  17  0.506  0.465  0.561-  42 1.33  23 1.41  26 1.44
  18  0.036  0.094  0.531-  43 1.34  24 1.41  27 1.44
  19  0.954  0.447  0.909-  44 1.31  25 1.42  28 1.45
  20  0.046  0.537  0.098-  45 1.33  25 1.40  29 1.44
  21  0.943  0.905  0.439-  46 1.34  24 1.40  30 1.44
  22  0.505  0.560  0.467-  47 1.35  23 1.40  31 1.44
  23  0.595  0.502  0.503-   7 1.09  22 1.40  17 1.41
  24  0.090  1.000  0.496-   8 1.09  21 1.40  18 1.41
  25  0.101  0.502  0.005-   9 1.09  20 1.40  19 1.42
  26  0.325  0.494  0.591-  38 1.39  17 1.44  32 1.47
  27  0.825  0.093  0.500-  39 1.39  18 1.44  33 1.47
  28  0.741  0.417  0.908-  40 1.38  19 1.45  34 1.47
  29  0.832  0.507  0.095-  40 1.40  20 1.44  35 1.47
  30  0.733  0.906  0.410-  39 1.39  21 1.44  36 1.46
  31  0.323  0.588  0.497-  38 1.39  22 1.44  37 1.46
  32  0.208  0.458  0.647-  54 1.28  48 1.29  26 1.47
  33  0.742  0.185  0.537-  55 1.28  49 1.28  27 1.47
  34  0.571  0.360  0.815-  56 1.26  50 1.29  28 1.47
  35  0.747  0.543  0.186-  57 1.28  51 1.29  29 1.47
  36  0.560  0.815  0.359-  58 1.28  52 1.29  30 1.46
  37  0.202  0.641  0.460-  59 1.28  53 1.29  31 1.46
  38  0.243  0.556  0.559-  10 1.09  26 1.39  31 1.39
  39  0.683  0.999  0.440-  11 1.09  27 1.39  30 1.39
  40  0.690  0.446  0.000-  12 1.09  28 1.38  29 1.40
  41  0.643  0.025  0.691-  16 1.10  14 1.10  15 1.10  13 1.10
  42  0.588  0.400  0.583-  17 1.33   2 2.06   3 2.10
  43  0.182  0.180  0.595-  18 1.34   3 2.05   1 2.06
  44  0.016  0.431  0.826-  19 1.31   2 2.14   1 2.29
  45  0.189  0.598  0.186-  20 1.33   5 2.05   6 2.12
  46  0.003  0.819  0.419-  21 1.34   6 2.04   4 2.10
  47  0.588  0.583  0.404-  22 1.35   4 2.06   5 2.07
  48  0.249  0.384  0.661-  32 1.29   3 2.07   1 2.23
  49  0.867  0.271  0.602-  33 1.28   2 2.02   1 2.23
  50  0.605  0.348  0.729-  34 1.29   2 2.05   3 2.05
  51  0.861  0.619  0.271-  35 1.29   4 2.08   6 2.09
  52  0.591  0.730  0.351-  36 1.29   5 2.06   4 2.08
  53  0.242  0.651  0.385-  37 1.29   6 2.05   5 2.09
  54  0.063  0.499  0.678-  32 1.28   2 1.96
  55  0.551  0.174  0.503-  33 1.28   3 1.99
  56  0.395  0.329  0.823-  34 1.26   1 2.01
  57  0.561  0.503  0.176-  35 1.28   5 2.00
  58  0.382  0.822  0.326-  36 1.28   6 1.97
  59  0.056  0.673  0.500-  37 1.28   4 1.98
  60  0.922  0.248  0.784-   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 =     60
   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  10  25  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 =     296.0000    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.               =      22.30       150.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.990159  1.871128 13.339340  0.980414
  Thomas-Fermi vector in A             =   2.121809
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           32
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     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) 
   0.12191377  0.28982811  0.72465892
   0.83346896  0.41394395  0.68914847
   0.41004573  0.27780587  0.58629580
   0.82820902  0.69417975  0.42037615
   0.41346140  0.58261322  0.27946306
   0.13707213  0.72509732  0.31175963
   0.73186917  0.47927208  0.48053020
   0.24937428  0.00056299  0.51994524
   0.26139230  0.52417835  0.00520945
   0.10415686  0.57686240  0.58089951
   0.52248620  0.99873823  0.41881477
   0.52976138  0.42240847  0.99892019
   0.74264202  0.10261362  0.72246579
   0.69225688  0.97007468  0.62618103
   0.48405469  0.02640200  0.66523923
   0.65312384  0.00473974  0.75101781
   0.50628765  0.46469887  0.56121955
   0.03631204  0.09398692  0.53073093
   0.95413144  0.44728745  0.90881431
   0.04606362  0.53661745  0.09827956
   0.94345711  0.90497844  0.43914638
   0.50534506  0.55983520  0.46738138
   0.59477233  0.50182251  0.50336124
   0.08954104  0.99960807  0.49594489
   0.10111085  0.50202898  0.00467495
   0.32496913  0.49387932  0.59102052
   0.82482515  0.09332764  0.50030894
   0.74119807  0.41658362  0.90776523
   0.83219612  0.50694218  0.09500672
   0.73291999  0.90563360  0.40994194
   0.32257212  0.58778648  0.49707285
   0.20839159  0.45763599  0.64683732
   0.74215562  0.18477575  0.53660123
   0.57054550  0.36025202  0.81490263
   0.74666904  0.54335921  0.18556592
   0.56018969  0.81517262  0.35855428
   0.20183616  0.64101826  0.46009367
   0.24253617  0.55551332  0.55914741
   0.68290143  0.99933194  0.44006836
   0.68986650  0.44559131  0.00005284
   0.64283809  0.02535639  0.69087678
   0.58766045  0.40045044  0.58275111
   0.18236608  0.17996502  0.59529574
   0.01573783  0.43144424  0.82607656
   0.18904238  0.59793145  0.18578799
   0.00317039  0.81866488  0.41851765
   0.58788585  0.58339108  0.40374390
   0.24879969  0.38435749  0.66058573
   0.86720767  0.27145551  0.60233841
   0.60524165  0.34761287  0.72945792
   0.86093140  0.61859752  0.27115382
   0.59053173  0.73042789  0.35090896
   0.24200221  0.65110173  0.38451574
   0.06300073  0.49916098  0.67783900
   0.55076925  0.17433617  0.50346921
   0.39471009  0.32851843  0.82270799
   0.56097397  0.50258634  0.17625661
   0.38206933  0.82224456  0.32552334
   0.05600158  0.67325038  0.49995286
   0.92154299  0.24795240  0.78372253
 
 position of ions in cartesian coordinates  (Angst):
  -1.46855000 -1.09406000  9.46330000
   3.16482000  1.04538000  8.99957000
   0.82935000 -0.23196000  7.65642000
   3.10317000  7.29812000  5.48968000
   0.85718000  6.67833000  3.64950000
  -1.41616000  8.58343000  4.07126000
   2.79902000  3.60371000  6.27523000
   0.51569000 -3.91241000  6.78995000
   0.57730000  7.86528000  0.06803000
  -1.91352000  4.31848000  7.58595000
   0.34029000 11.90261000  5.46929000
   0.38109000 -1.16296000 13.04487000
   3.17717000 -3.90070000  9.43466000
   1.08904000  9.90662000  8.17728000
   1.72255000 -4.61842000  8.68734000
   2.72596000 -5.59194000  9.80752000
   1.11684000  2.77547000  7.32895000
  -1.16767000 -2.58492000  6.93080000
   3.41173000 -0.10830000 11.86818000
  -1.12441000  7.35102000  1.28343000
   3.36639000 10.33540000  5.73480000
   1.10751000  4.91775000  6.10352000
   1.76491000  3.77160000  6.57338000
  -2.77752000 11.33409000  6.47653000
  -0.46022000  7.53530000  0.06105000
  -0.24848000  2.99078000  7.71812000
   4.25947000 -2.36545000  6.53352000
   2.03705000 -0.56340000 11.85448000
   4.29078000  6.92820000  1.24069000
   2.00074000 10.56551000  5.35342000
  -0.26466000  5.11535000  6.49126000
  -1.08477000  2.02332000  8.44703000
   3.40866000 -1.26010000  7.00746000
   1.21549000 -0.71260000 10.64179000
   3.42228000  6.79446000  2.42330000
   1.14843000  9.58888000  4.68235000
  -1.12167000  6.19694000  6.00835000
  -0.87586000  4.16057000  7.30189000
   1.38061000 11.75129000  5.74684000
   3.67773000  6.71908000  0.00069000
   2.74557000 -4.82752000  9.02214000
   1.76635000  1.64424000  7.61013000
  -0.51627000 -1.77526000  7.77395000
  -2.74007000  0.27671000 10.78771000
  -0.49001000  7.61573000  2.42620000
  -2.77935000  9.18936000  5.46541000
   1.75900000  5.75286000  5.27248000
  -0.67549000  0.81461000  8.62657000
   3.91314000 -0.44870000  7.86592000
   1.67326000 -0.25886000  9.52597000
   3.83442000  7.28363000  3.54099000
   1.56372000  8.36859000  4.58251000
  -0.70052000  6.91893000  5.02138000
  -2.23668000  2.41573000  8.85188000
   2.20712000 -1.16768000  6.57479000
   0.07512000 -1.25000000 10.74372000
   2.27414000  6.24981000  2.30173000
  -0.00286000  9.94461000  4.25100000
  -2.27561000  6.38242000  6.52887000
   3.92482000 -2.17094000 10.23461000
 


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


 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   109608. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20111. kBytes
   fftplans  :       4508. kBytes
   grid      :      12503. kBytes
   one-center:        186. kBytes
   wavefun   :      42300. kBytes
 
     INWAV:  cpu time    6.5502: real time    6.5646
 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          463 (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    0.0050: real time    0.0061


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


    POTLOK:  cpu time    0.1972: real time    0.2045
    SETDIJ:  cpu time    0.0275: real time    0.0322
    TRIAL :  cpu time    5.1887: real time    5.2158
    CORREC:  cpu time    1.6819: real time    1.6862
    CHARGE:  cpu time    0.3198: real time    0.3200
    --------------------------------------------
      LOOP:  cpu time    7.4292: real time    7.4733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3997457E+03  (-0.1560178E-08)
 number of electron     295.9999998 magnetization      -1.9999998
 augmentation part       63.6212396 magnetization      -0.4461050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       391.43856797
  Ewald energy   TEWEN  =     15795.05018511
  -Hartree energ DENC   =    -36205.14035417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1255.76377774
  PAW double counting   =     29028.99073577   -30153.40237216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3023.82954928
  atomic energy  EATOM  =     22511.38335021
  ---------------------------------------------------
  free energy    TOTEN  =      -399.74565879 eV

  energy without entropy =     -399.74565879  energy(sigma->0) =     -399.74565879


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




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


    POTLOK:  cpu time    0.1717: real time    0.1717
    SETDIJ:  cpu time    0.0128: real time    0.0128
    TRIAL :  cpu time    5.3451: real time    5.3468
    CORREC:  cpu time    1.6468: real time    1.6474
    CHARGE:  cpu time    0.3180: real time    0.3180
    --------------------------------------------
      LOOP:  cpu time    7.4952: real time    7.4986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1040462E-08  (-0.9256912E-09)
 number of electron     295.9999998 magnetization      -1.9999998
 augmentation part       63.6212408 magnetization      -0.4461050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       391.43856797
  Ewald energy   TEWEN  =     15795.05018511
  -Hartree energ DENC   =    -36205.14048443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1255.76378229
  PAW double counting   =     29028.99291062   -30153.40458290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3023.82938767
  atomic energy  EATOM  =     22511.38335021
  ---------------------------------------------------
  free energy    TOTEN  =      -399.74565879 eV

  energy without entropy =     -399.74565879  energy(sigma->0) =     -399.74565879


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


  average scaling for gradient   0.9296


 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 -40.3653       2 -40.4156       3 -40.4286       4 -40.6775       5 -40.6863
       6 -40.6713       7 -39.4385       8 -39.4618       9 -39.7704      10 -39.3907
      11 -39.4010      12 -39.6551      13 -38.3721      14 -38.5660      15 -38.5261
      16 -38.4876      17 -57.8732      18 -57.9347      19 -58.3130      20 -58.2270
      21 -57.9459      22 -57.9148      23 -55.9827      24 -56.0478      25 -56.4405
      26 -56.4269      27 -56.4367      28 -56.8440      29 -57.0238      30 -56.5259
      31 -56.4914      32 -59.2756      33 -59.2347      34 -59.4124      35 -59.7003
      36 -59.4936      37 -59.4629      38 -56.4259      39 -56.4380      40 -56.7489
      41 -54.8974      42 -77.7475      43 -77.8781      44 -78.2437      45 -78.0039
      46 -77.8958      47 -77.8805      48 -78.1622      49 -78.0880      50 -78.4114
      51 -78.6459      52 -78.5099      53 -78.4841      54 -77.8941      55 -77.8646
      56 -77.9191      57 -78.2987      58 -78.1331      59 -78.0993      60 -77.6086
 
 
 
 E-fermi :  -2.9093     XC(G=0):  -5.0334     alpha+bet : -3.6505


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0014      1.00000
      2     -24.8025      1.00000
      3     -24.7392      1.00000
      4     -24.7181      1.00000
      5     -24.5218      1.00000
      6     -24.4252      1.00000
      7     -23.2020      1.00000
      8     -23.0691      1.00000
      9     -22.9093      1.00000
     10     -22.8626      1.00000
     11     -22.8190      1.00000
     12     -22.7691      1.00000
     13     -22.5917      1.00000
     14     -22.4285      1.00000
     15     -22.3902      1.00000
     16     -22.3644      1.00000
     17     -22.1715      1.00000
     18     -22.1412      1.00000
     19     -18.8105      1.00000
     20     -18.5584      1.00000
     21     -18.5165      1.00000
     22     -18.2444      1.00000
     23     -16.4054      1.00000
     24     -16.2574      1.00000
     25     -16.2217      1.00000
     26     -16.1513      1.00000
     27     -16.0044      1.00000
     28     -15.9676      1.00000
     29     -13.8224      1.00000
     30     -13.4787      1.00000
     31     -13.3281      1.00000
     32     -13.2327      1.00000
     33     -13.1275      1.00000
     34     -13.0494      1.00000
     35     -12.9955      1.00000
     36     -12.3905      1.00000
     37     -12.1840      1.00000
     38     -12.1150      1.00000
     39     -11.7566      1.00000
     40     -11.6114      1.00000
     41     -11.4398      1.00000
     42     -11.1161      1.00000
     43     -10.9450      1.00000
     44     -10.8088      1.00000
     45     -10.5053      1.00000
     46     -10.4035      1.00000
     47     -10.3458      1.00000
     48     -10.2313      1.00000
     49     -10.1612      1.00000
     50     -10.1110      1.00000
     51      -9.9320      1.00000
     52      -9.8235      1.00000
     53      -9.7786      1.00000
     54      -9.5988      1.00000
     55      -9.5296      1.00000
     56      -9.4627      1.00000
     57      -9.4102      1.00000
     58      -9.3074      1.00000
     59      -9.2230      1.00000
     60      -9.0458      1.00000
     61      -8.9616      1.00000
     62      -8.8929      1.00000
     63      -8.7432      1.00000
     64      -8.6989      1.00000
     65      -8.6318      1.00000
     66      -8.5846      1.00000
     67      -8.5139      1.00000
     68      -8.4913      1.00000
     69      -8.4739      1.00000
     70      -8.4306      1.00000
     71      -8.3989      1.00000
     72      -8.2690      1.00000
     73      -8.2334      1.00000
     74      -8.2070      1.00000
     75      -8.1822      1.00000
     76      -8.1378      1.00000
     77      -8.1076      1.00000
     78      -8.0562      1.00000
     79      -8.0396      1.00000
     80      -8.0061      1.00000
     81      -7.9642      1.00000
     82      -7.9532      1.00000
     83      -7.9138      1.00000
     84      -7.8873      1.00000
     85      -7.8782      1.00000
     86      -7.8303      1.00000
     87      -7.8004      1.00000
     88      -7.7604      1.00000
     89      -7.7287      1.00000
     90      -7.7211      1.00000
     91      -7.6996      1.00000
     92      -7.6802      1.00000
     93      -7.6512      1.00000
     94      -7.6092      1.00000
     95      -7.5822      1.00000
     96      -7.5521      1.00000
     97      -7.4955      1.00000
     98      -7.4229      1.00000
     99      -7.3008      1.00000
    100      -7.2091      1.00000
    101      -7.1938      1.00000
    102      -7.0964      1.00000
    103      -6.9869      1.00000
    104      -6.9447      1.00000
    105      -6.7062      1.00000
    106      -6.6215      1.00000
    107      -6.5798      1.00000
    108      -6.4784      1.00000
    109      -6.3853      1.00000
    110      -6.3378      1.00000
    111      -6.3222      1.00000
    112      -6.2427      1.00000
    113      -6.1818      1.00000
    114      -5.8649      1.00000
    115      -5.8391      1.00000
    116      -5.6746      1.00000
    117      -5.5550      1.00000
    118      -5.5004      1.00000
    119      -5.4034      1.00000
    120      -5.3207      1.00000
    121      -5.2787      1.00000
    122      -5.0342      1.00000
    123      -5.0138      1.00000
    124      -4.9411      1.00000
    125      -4.8676      1.00000
    126      -4.8199      1.00000
    127      -4.7613      1.00000
    128      -4.6996      1.00000
    129      -4.6431      1.00000
    130      -4.6077      1.00000
    131      -4.5032      1.00000
    132      -4.4665      1.00000
    133      -4.4276      1.00000
    134      -4.3267      1.00000
    135      -3.9790      1.00000
    136      -3.9052      1.00000
    137      -3.8556      1.00000
    138      -3.7403      1.00000
    139      -3.6455      1.00000
    140      -3.5420      1.00000
    141      -3.4707      1.00000
    142      -3.3739      1.00000
    143      -3.2076      1.00000
    144      -3.1725      1.00000
    145      -3.1142      1.00000
    146      -3.0501      1.00000
    147      -2.9883      1.00000
    148      -2.8073      0.00000
    149      -2.2754      0.00000
    150       0.2366      0.00000
    151       0.3014      0.00000
    152       0.3363      0.00000
    153       0.3926      0.00000
    154       0.4808      0.00000
    155       0.5103      0.00000
    156       0.9843      0.00000
    157       1.4108      0.00000
    158       1.5818      0.00000
    159       1.7918      0.00000
    160       1.9233      0.00000
    161       1.9878      0.00000
    162       2.1017      0.00000
    163       2.1934      0.00000
    164       2.6276      0.00000
    165       2.8665      0.00000
    166       3.0730      0.00000
    167       3.2065      0.00000
    168       3.3659      0.00000
    169       3.4507      0.00000
    170       3.5415      0.00000
    171       3.5890      0.00000
    172       3.7910      0.00000
    173       3.8212      0.00000
    174       3.9790      0.00000
    175       4.0610      0.00000
    176       4.1583      0.00000
    177       4.2326      0.00000
    178       4.3738      0.00000
    179       4.4907      0.00000
    180       4.5935      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9811      1.00000
      2     -24.8150      1.00000
      3     -24.7223      1.00000
      4     -24.7183      1.00000
      5     -24.5301      1.00000
      6     -24.4273      1.00000
      7     -23.2139      1.00000
      8     -23.0920      1.00000
      9     -22.9329      1.00000
     10     -22.8817      1.00000
     11     -22.8342      1.00000
     12     -22.7803      1.00000
     13     -22.5774      1.00000
     14     -22.4148      1.00000
     15     -22.3653      1.00000
     16     -22.3583      1.00000
     17     -22.1705      1.00000
     18     -22.1142      1.00000
     19     -18.8018      1.00000
     20     -18.5457      1.00000
     21     -18.5105      1.00000
     22     -18.2451      1.00000
     23     -16.3879      1.00000
     24     -16.2739      1.00000
     25     -16.1885      1.00000
     26     -16.1603      1.00000
     27     -16.0244      1.00000
     28     -15.9857      1.00000
     29     -13.8215      1.00000
     30     -13.4493      1.00000
     31     -13.3227      1.00000
     32     -13.2723      1.00000
     33     -13.2079      1.00000
     34     -13.0370      1.00000
     35     -12.9966      1.00000
     36     -12.3861      1.00000
     37     -12.1729      1.00000
     38     -12.1518      1.00000
     39     -11.7147      1.00000
     40     -11.5584      1.00000
     41     -11.4908      1.00000
     42     -11.0496      1.00000
     43     -10.8747      1.00000
     44     -10.7566      1.00000
     45     -10.5853      1.00000
     46     -10.4414      1.00000
     47     -10.4191      1.00000
     48     -10.2540      1.00000
     49     -10.1664      1.00000
     50     -10.0467      1.00000
     51      -9.9654      1.00000
     52      -9.8620      1.00000
     53      -9.7963      1.00000
     54      -9.5770      1.00000
     55      -9.5024      1.00000
     56      -9.4641      1.00000
     57      -9.3589      1.00000
     58      -9.2363      1.00000
     59      -9.1344      1.00000
     60      -9.1058      1.00000
     61      -9.0518      1.00000
     62      -8.8522      1.00000
     63      -8.7844      1.00000
     64      -8.7285      1.00000
     65      -8.7212      1.00000
     66      -8.5705      1.00000
     67      -8.5483      1.00000
     68      -8.4974      1.00000
     69      -8.4445      1.00000
     70      -8.4035      1.00000
     71      -8.3524      1.00000
     72      -8.3191      1.00000
     73      -8.2696      1.00000
     74      -8.2264      1.00000
     75      -8.1787      1.00000
     76      -8.1246      1.00000
     77      -8.1050      1.00000
     78      -8.0786      1.00000
     79      -8.0555      1.00000
     80      -8.0018      1.00000
     81      -7.9880      1.00000
     82      -7.9540      1.00000
     83      -7.9312      1.00000
     84      -7.8846      1.00000
     85      -7.8643      1.00000
     86      -7.8321      1.00000
     87      -7.8107      1.00000
     88      -7.7967      1.00000
     89      -7.7479      1.00000
     90      -7.7238      1.00000
     91      -7.7148      1.00000
     92      -7.6727      1.00000
     93      -7.6425      1.00000
     94      -7.6224      1.00000
     95      -7.5542      1.00000
     96      -7.5077      1.00000
     97      -7.4963      1.00000
     98      -7.4401      1.00000
     99      -7.2465      1.00000
    100      -7.1710      1.00000
    101      -7.0719      1.00000
    102      -6.9971      1.00000
    103      -6.9457      1.00000
    104      -6.9043      1.00000
    105      -6.6941      1.00000
    106      -6.6090      1.00000
    107      -6.5405      1.00000
    108      -6.4765      1.00000
    109      -6.4288      1.00000
    110      -6.3772      1.00000
    111      -6.3287      1.00000
    112      -6.2383      1.00000
    113      -6.1933      1.00000
    114      -5.9800      1.00000
    115      -5.7739      1.00000
    116      -5.5980      1.00000
    117      -5.5096      1.00000
    118      -5.4920      1.00000
    119      -5.3775      1.00000
    120      -5.2745      1.00000
    121      -5.1676      1.00000
    122      -5.0493      1.00000
    123      -5.0000      1.00000
    124      -4.9624      1.00000
    125      -4.9237      1.00000
    126      -4.8969      1.00000
    127      -4.8109      1.00000
    128      -4.7479      1.00000
    129      -4.6630      1.00000
    130      -4.5659      1.00000
    131      -4.5105      1.00000
    132      -4.4699      1.00000
    133      -4.3539      1.00000
    134      -4.2980      1.00000
    135      -4.0778      1.00000
    136      -3.9562      1.00000
    137      -3.8174      1.00000
    138      -3.7626      1.00000
    139      -3.7303      1.00000
    140      -3.6559      1.00000
    141      -3.5733      1.00000
    142      -3.3534      1.00000
    143      -3.2060      1.00000
    144      -3.1765      1.00000
    145      -3.1469      1.00000
    146      -3.0828      1.00000
    147      -3.0443      1.00000
    148      -2.8306      0.00000
    149      -2.2760      0.00000
    150       0.2302      0.00000
    151       0.3367      0.00000
    152       0.3870      0.00000
    153       0.4542      0.00000
    154       0.5199      0.00000
    155       0.5365      0.00000
    156       1.1556      0.00000
    157       1.3898      0.00000
    158       1.5942      0.00000
    159       1.9380      0.00000
    160       1.9900      0.00000
    161       2.0734      0.00000
    162       2.2076      0.00000
    163       2.2589      0.00000
    164       2.7744      0.00000
    165       2.8708      0.00000
    166       3.0688      0.00000
    167       3.2530      0.00000
    168       3.3488      0.00000
    169       3.4559      0.00000
    170       3.4852      0.00000
    171       3.5912      0.00000
    172       3.6481      0.00000
    173       3.6937      0.00000
    174       3.7696      0.00000
    175       3.8808      0.00000
    176       4.0772      0.00000
    177       4.1846      0.00000
    178       4.2490      0.00000
    179       4.3889      0.00000
    180       4.5308      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9811      1.00000
      2     -24.8150      1.00000
      3     -24.7216      1.00000
      4     -24.7189      1.00000
      5     -24.5301      1.00000
      6     -24.4273      1.00000
      7     -23.2138      1.00000
      8     -23.0920      1.00000
      9     -22.9334      1.00000
     10     -22.8792      1.00000
     11     -22.8379      1.00000
     12     -22.7785      1.00000
     13     -22.5774      1.00000
     14     -22.4150      1.00000
     15     -22.3658      1.00000
     16     -22.3578      1.00000
     17     -22.1705      1.00000
     18     -22.1142      1.00000
     19     -18.8019      1.00000
     20     -18.5465      1.00000
     21     -18.5095      1.00000
     22     -18.2451      1.00000
     23     -16.3914      1.00000
     24     -16.2726      1.00000
     25     -16.1983      1.00000
     26     -16.1457      1.00000
     27     -16.0236      1.00000
     28     -15.9885      1.00000
     29     -13.8215      1.00000
     30     -13.4880      1.00000
     31     -13.3642      1.00000
     32     -13.2218      1.00000
     33     -13.1546      1.00000
     34     -13.0577      1.00000
     35     -12.9748      1.00000
     36     -12.3797      1.00000
     37     -12.1843      1.00000
     38     -12.1417      1.00000
     39     -11.8191      1.00000
     40     -11.6425      1.00000
     41     -11.3728      1.00000
     42     -10.9900      1.00000
     43     -10.8076      1.00000
     44     -10.6963      1.00000
     45     -10.6150      1.00000
     46     -10.5272      1.00000
     47     -10.4172      1.00000
     48     -10.3684      1.00000
     49     -10.1707      1.00000
     50      -9.9724      1.00000
     51      -9.9172      1.00000
     52      -9.8473      1.00000
     53      -9.8078      1.00000
     54      -9.5989      1.00000
     55      -9.5214      1.00000
     56      -9.4982      1.00000
     57      -9.3367      1.00000
     58      -9.2268      1.00000
     59      -9.1450      1.00000
     60      -9.1124      1.00000
     61      -9.0575      1.00000
     62      -8.8227      1.00000
     63      -8.7924      1.00000
     64      -8.7511      1.00000
     65      -8.6392      1.00000
     66      -8.6127      1.00000
     67      -8.5710      1.00000
     68      -8.5025      1.00000
     69      -8.4672      1.00000
     70      -8.4050      1.00000
     71      -8.3305      1.00000
     72      -8.3038      1.00000
     73      -8.2690      1.00000
     74      -8.2359      1.00000
     75      -8.1543      1.00000
     76      -8.1461      1.00000
     77      -8.0925      1.00000
     78      -8.0767      1.00000
     79      -8.0503      1.00000
     80      -8.0123      1.00000
     81      -7.9908      1.00000
     82      -7.9458      1.00000
     83      -7.9233      1.00000
     84      -7.8980      1.00000
     85      -7.8630      1.00000
     86      -7.8426      1.00000
     87      -7.8046      1.00000
     88      -7.7769      1.00000
     89      -7.7599      1.00000
     90      -7.7237      1.00000
     91      -7.7069      1.00000
     92      -7.6647      1.00000
     93      -7.6414      1.00000
     94      -7.6329      1.00000
     95      -7.5764      1.00000
     96      -7.5385      1.00000
     97      -7.4569      1.00000
     98      -7.3824      1.00000
     99      -7.3239      1.00000
    100      -7.1977      1.00000
    101      -7.0434      1.00000
    102      -7.0080      1.00000
    103      -6.9177      1.00000
    104      -6.8574      1.00000
    105      -6.7056      1.00000
    106      -6.6335      1.00000
    107      -6.5518      1.00000
    108      -6.4830      1.00000
    109      -6.4233      1.00000
    110      -6.3493      1.00000
    111      -6.3332      1.00000
    112      -6.2390      1.00000
    113      -6.1976      1.00000
    114      -6.0406      1.00000
    115      -5.7494      1.00000
    116      -5.5955      1.00000
    117      -5.5547      1.00000
    118      -5.4589      1.00000
    119      -5.3160      1.00000
    120      -5.2446      1.00000
    121      -5.1607      1.00000
    122      -5.0862      1.00000
    123      -5.0269      1.00000
    124      -4.9538      1.00000
    125      -4.9283      1.00000
    126      -4.8788      1.00000
    127      -4.8172      1.00000
    128      -4.7648      1.00000
    129      -4.6717      1.00000
    130      -4.5822      1.00000
    131      -4.5195      1.00000
    132      -4.4515      1.00000
    133      -4.3504      1.00000
    134      -4.2946      1.00000
    135      -4.0631      1.00000
    136      -3.9381      1.00000
    137      -3.8548      1.00000
    138      -3.7695      1.00000
    139      -3.7307      1.00000
    140      -3.6501      1.00000
    141      -3.5540      1.00000
    142      -3.3602      1.00000
    143      -3.2278      1.00000
    144      -3.1780      1.00000
    145      -3.1545      1.00000
    146      -3.0641      1.00000
    147      -3.0350      1.00000
    148      -2.8271      0.00000
    149      -2.2761      0.00000
    150       0.2160      0.00000
    151       0.3094      0.00000
    152       0.4026      0.00000
    153       0.4691      0.00000
    154       0.5207      0.00000
    155       0.5519      0.00000
    156       1.1379      0.00000
    157       1.4305      0.00000
    158       1.5806      0.00000
    159       1.9084      0.00000
    160       1.9845      0.00000
    161       2.0770      0.00000
    162       2.2181      0.00000
    163       2.2668      0.00000
    164       2.7956      0.00000
    165       2.9297      0.00000
    166       2.9697      0.00000
    167       3.2473      0.00000
    168       3.3708      0.00000
    169       3.4209      0.00000
    170       3.4808      0.00000
    171       3.4990      0.00000
    172       3.6302      0.00000
    173       3.7192      0.00000
    174       3.8824      0.00000
    175       3.9306      0.00000
    176       4.0602      0.00000
    177       4.1966      0.00000
    178       4.2824      0.00000
    179       4.4207      0.00000
    180       4.5572      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0014      1.00000
      2     -24.8025      1.00000
      3     -24.7391      1.00000
      4     -24.7182      1.00000
      5     -24.5218      1.00000
      6     -24.4252      1.00000
      7     -23.2020      1.00000
      8     -23.0690      1.00000
      9     -22.9100      1.00000
     10     -22.8587      1.00000
     11     -22.8245      1.00000
     12     -22.7667      1.00000
     13     -22.5917      1.00000
     14     -22.4286      1.00000
     15     -22.3904      1.00000
     16     -22.3642      1.00000
     17     -22.1715      1.00000
     18     -22.1412      1.00000
     19     -18.8106      1.00000
     20     -18.5589      1.00000
     21     -18.5159      1.00000
     22     -18.2444      1.00000
     23     -16.4098      1.00000
     24     -16.2532      1.00000
     25     -16.2249      1.00000
     26     -16.1456      1.00000
     27     -16.0031      1.00000
     28     -15.9705      1.00000
     29     -13.8224      1.00000
     30     -13.5231      1.00000
     31     -13.3247      1.00000
     32     -13.1971      1.00000
     33     -13.0957      1.00000
     34     -13.0620      1.00000
     35     -12.9845      1.00000
     36     -12.3848      1.00000
     37     -12.1959      1.00000
     38     -12.1058      1.00000
     39     -11.8640      1.00000
     40     -11.6334      1.00000
     41     -11.3766      1.00000
     42     -11.0783      1.00000
     43     -10.8885      1.00000
     44     -10.7675      1.00000
     45     -10.5379      1.00000
     46     -10.4703      1.00000
     47     -10.3685      1.00000
     48     -10.2743      1.00000
     49     -10.1510      1.00000
     50     -10.0348      1.00000
     51      -9.9471      1.00000
     52      -9.8334      1.00000
     53      -9.7380      1.00000
     54      -9.6233      1.00000
     55      -9.5553      1.00000
     56      -9.4750      1.00000
     57      -9.3955      1.00000
     58      -9.2840      1.00000
     59      -9.2198      1.00000
     60      -9.0805      1.00000
     61      -8.9435      1.00000
     62      -8.8598      1.00000
     63      -8.7991      1.00000
     64      -8.7137      1.00000
     65      -8.6505      1.00000
     66      -8.6052      1.00000
     67      -8.5340      1.00000
     68      -8.4947      1.00000
     69      -8.4311      1.00000
     70      -8.3806      1.00000
     71      -8.3402      1.00000
     72      -8.2727      1.00000
     73      -8.2521      1.00000
     74      -8.2235      1.00000
     75      -8.1677      1.00000
     76      -8.1428      1.00000
     77      -8.0905      1.00000
     78      -8.0626      1.00000
     79      -8.0431      1.00000
     80      -8.0052      1.00000
     81      -7.9638      1.00000
     82      -7.9408      1.00000
     83      -7.9152      1.00000
     84      -7.8958      1.00000
     85      -7.8752      1.00000
     86      -7.8528      1.00000
     87      -7.7955      1.00000
     88      -7.7664      1.00000
     89      -7.7399      1.00000
     90      -7.7215      1.00000
     91      -7.7025      1.00000
     92      -7.6706      1.00000
     93      -7.6511      1.00000
     94      -7.6310      1.00000
     95      -7.5936      1.00000
     96      -7.5157      1.00000
     97      -7.4774      1.00000
     98      -7.4035      1.00000
     99      -7.3617      1.00000
    100      -7.2590      1.00000
    101      -7.1954      1.00000
    102      -7.1136      1.00000
    103      -6.9131      1.00000
    104      -6.8556      1.00000
    105      -6.7024      1.00000
    106      -6.6494      1.00000
    107      -6.6131      1.00000
    108      -6.5010      1.00000
    109      -6.3957      1.00000
    110      -6.3353      1.00000
    111      -6.3082      1.00000
    112      -6.2450      1.00000
    113      -6.1846      1.00000
    114      -5.8927      1.00000
    115      -5.8286      1.00000
    116      -5.7192      1.00000
    117      -5.5657      1.00000
    118      -5.4589      1.00000
    119      -5.3764      1.00000
    120      -5.3124      1.00000
    121      -5.2298      1.00000
    122      -5.0642      1.00000
    123      -5.0066      1.00000
    124      -4.9325      1.00000
    125      -4.8640      1.00000
    126      -4.7986      1.00000
    127      -4.7741      1.00000
    128      -4.7342      1.00000
    129      -4.6464      1.00000
    130      -4.6221      1.00000
    131      -4.5349      1.00000
    132      -4.4532      1.00000
    133      -4.4249      1.00000
    134      -4.3254      1.00000
    135      -3.9637      1.00000
    136      -3.9099      1.00000
    137      -3.8077      1.00000
    138      -3.7706      1.00000
    139      -3.6681      1.00000
    140      -3.5396      1.00000
    141      -3.4662      1.00000
    142      -3.3734      1.00000
    143      -3.2185      1.00000
    144      -3.1643      1.00000
    145      -3.1153      1.00000
    146      -3.0447      1.00000
    147      -2.9888      1.00000
    148      -2.8029      0.00000
    149      -2.2755      0.00000
    150       0.2321      0.00000
    151       0.2763      0.00000
    152       0.3160      0.00000
    153       0.4062      0.00000
    154       0.4960      0.00000
    155       0.5439      0.00000
    156       0.9673      0.00000
    157       1.4094      0.00000
    158       1.6444      0.00000
    159       1.7358      0.00000
    160       1.9223      0.00000
    161       1.9679      0.00000
    162       2.1070      0.00000
    163       2.2017      0.00000
    164       2.6670      0.00000
    165       2.9052      0.00000
    166       2.9813      0.00000
    167       3.1579      0.00000
    168       3.3825      0.00000
    169       3.4664      0.00000
    170       3.5339      0.00000
    171       3.6273      0.00000
    172       3.7356      0.00000
    173       3.8291      0.00000
    174       3.9714      0.00000
    175       4.0853      0.00000
    176       4.1883      0.00000
    177       4.3096      0.00000
    178       4.3610      0.00000
    179       4.4363      0.00000
    180       4.5553      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0015      1.00000
      2     -24.8025      1.00000
      3     -24.7392      1.00000
      4     -24.7181      1.00000
      5     -24.5218      1.00000
      6     -24.4252      1.00000
      7     -23.2020      1.00000
      8     -23.0691      1.00000
      9     -22.9101      1.00000
     10     -22.8585      1.00000
     11     -22.8243      1.00000
     12     -22.7671      1.00000
     13     -22.5917      1.00000
     14     -22.4286      1.00000
     15     -22.3902      1.00000
     16     -22.3644      1.00000
     17     -22.1715      1.00000
     18     -22.1412      1.00000
     19     -18.8110      1.00000
     20     -18.5581      1.00000
     21     -18.5162      1.00000
     22     -18.2444      1.00000
     23     -16.4150      1.00000
     24     -16.2549      1.00000
     25     -16.2156      1.00000
     26     -16.1481      1.00000
     27     -16.0032      1.00000
     28     -15.9699      1.00000
     29     -13.8224      1.00000
     30     -13.5447      1.00000
     31     -13.2717      1.00000
     32     -13.2145      1.00000
     33     -13.1385      1.00000
     34     -13.0407      1.00000
     35     -12.9740      1.00000
     36     -12.3843      1.00000
     37     -12.1691      1.00000
     38     -12.1158      1.00000
     39     -11.9249      1.00000
     40     -11.5728      1.00000
     41     -11.4097      1.00000
     42     -11.0853      1.00000
     43     -10.8986      1.00000
     44     -10.6958      1.00000
     45     -10.5601      1.00000
     46     -10.4734      1.00000
     47     -10.3321      1.00000
     48     -10.2841      1.00000
     49     -10.1445      1.00000
     50     -10.0612      1.00000
     51      -9.9646      1.00000
     52      -9.8753      1.00000
     53      -9.7559      1.00000
     54      -9.6306      1.00000
     55      -9.5282      1.00000
     56      -9.4370      1.00000
     57      -9.4260      1.00000
     58      -9.2873      1.00000
     59      -9.1943      1.00000
     60      -9.0703      1.00000
     61      -8.9404      1.00000
     62      -8.8784      1.00000
     63      -8.7842      1.00000
     64      -8.7135      1.00000
     65      -8.6480      1.00000
     66      -8.5945      1.00000
     67      -8.5327      1.00000
     68      -8.5012      1.00000
     69      -8.4092      1.00000
     70      -8.3866      1.00000
     71      -8.3481      1.00000
     72      -8.3029      1.00000
     73      -8.2487      1.00000
     74      -8.2142      1.00000
     75      -8.1747      1.00000
     76      -8.1374      1.00000
     77      -8.0989      1.00000
     78      -8.0591      1.00000
     79      -8.0230      1.00000
     80      -8.0054      1.00000
     81      -7.9854      1.00000
     82      -7.9399      1.00000
     83      -7.9221      1.00000
     84      -7.8982      1.00000
     85      -7.8600      1.00000
     86      -7.8374      1.00000
     87      -7.7993      1.00000
     88      -7.7743      1.00000
     89      -7.7393      1.00000
     90      -7.7294      1.00000
     91      -7.6935      1.00000
     92      -7.6696      1.00000
     93      -7.6602      1.00000
     94      -7.6217      1.00000
     95      -7.5662      1.00000
     96      -7.5361      1.00000
     97      -7.4944      1.00000
     98      -7.4295      1.00000
     99      -7.3745      1.00000
    100      -7.2762      1.00000
    101      -7.1502      1.00000
    102      -7.0412      1.00000
    103      -6.9225      1.00000
    104      -6.8801      1.00000
    105      -6.7611      1.00000
    106      -6.6532      1.00000
    107      -6.6247      1.00000
    108      -6.5004      1.00000
    109      -6.3589      1.00000
    110      -6.3304      1.00000
    111      -6.3086      1.00000
    112      -6.2443      1.00000
    113      -6.1764      1.00000
    114      -5.8734      1.00000
    115      -5.8185      1.00000
    116      -5.7404      1.00000
    117      -5.5743      1.00000
    118      -5.4621      1.00000
    119      -5.3951      1.00000
    120      -5.2790      1.00000
    121      -5.2067      1.00000
    122      -5.0902      1.00000
    123      -5.0309      1.00000
    124      -4.9394      1.00000
    125      -4.8641      1.00000
    126      -4.8009      1.00000
    127      -4.7718      1.00000
    128      -4.7330      1.00000
    129      -4.6321      1.00000
    130      -4.6193      1.00000
    131      -4.5377      1.00000
    132      -4.4636      1.00000
    133      -4.4248      1.00000
    134      -4.3024      1.00000
    135      -3.9778      1.00000
    136      -3.8864      1.00000
    137      -3.8419      1.00000
    138      -3.7901      1.00000
    139      -3.6145      1.00000
    140      -3.5477      1.00000
    141      -3.4706      1.00000
    142      -3.3917      1.00000
    143      -3.2135      1.00000
    144      -3.1623      1.00000
    145      -3.1079      1.00000
    146      -3.0384      1.00000
    147      -2.9864      1.00000
    148      -2.8129      0.00000
    149      -2.2754      0.00000
    150       0.2218      0.00000
    151       0.2777      0.00000
    152       0.3361      0.00000
    153       0.3933      0.00000
    154       0.4920      0.00000
    155       0.5483      0.00000
    156       0.9626      0.00000
    157       1.4139      0.00000
    158       1.6504      0.00000
    159       1.7444      0.00000
    160       1.9177      0.00000
    161       1.9682      0.00000
    162       2.0977      0.00000
    163       2.2097      0.00000
    164       2.6455      0.00000
    165       2.8878      0.00000
    166       3.0259      0.00000
    167       3.2106      0.00000
    168       3.3190      0.00000
    169       3.4175      0.00000
    170       3.5090      0.00000
    171       3.6084      0.00000
    172       3.7422      0.00000
    173       3.8289      0.00000
    174       4.0052      0.00000
    175       4.1549      0.00000
    176       4.2646      0.00000
    177       4.2903      0.00000
    178       4.3549      0.00000
    179       4.4385      0.00000
    180       4.5497      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9811      1.00000
      2     -24.8150      1.00000
      3     -24.7217      1.00000
      4     -24.7188      1.00000
      5     -24.5301      1.00000
      6     -24.4273      1.00000
      7     -23.2139      1.00000
      8     -23.0918      1.00000
      9     -22.9335      1.00000
     10     -22.8795      1.00000
     11     -22.8375      1.00000
     12     -22.7785      1.00000
     13     -22.5775      1.00000
     14     -22.4149      1.00000
     15     -22.3654      1.00000
     16     -22.3582      1.00000
     17     -22.1705      1.00000
     18     -22.1142      1.00000
     19     -18.8018      1.00000
     20     -18.5466      1.00000
     21     -18.5096      1.00000
     22     -18.2451      1.00000
     23     -16.3883      1.00000
     24     -16.2804      1.00000
     25     -16.1934      1.00000
     26     -16.1475      1.00000
     27     -16.0213      1.00000
     28     -15.9885      1.00000
     29     -13.8215      1.00000
     30     -13.4895      1.00000
     31     -13.4079      1.00000
     32     -13.1808      1.00000
     33     -13.1483      1.00000
     34     -13.0389      1.00000
     35     -12.9851      1.00000
     36     -12.3829      1.00000
     37     -12.1820      1.00000
     38     -12.1449      1.00000
     39     -11.8147      1.00000
     40     -11.6717      1.00000
     41     -11.3515      1.00000
     42     -11.0211      1.00000
     43     -10.8090      1.00000
     44     -10.6871      1.00000
     45     -10.6056      1.00000
     46     -10.5019      1.00000
     47     -10.4136      1.00000
     48     -10.3170      1.00000
     49     -10.2513      1.00000
     50      -9.9971      1.00000
     51      -9.8990      1.00000
     52      -9.8769      1.00000
     53      -9.7670      1.00000
     54      -9.6088      1.00000
     55      -9.5174      1.00000
     56      -9.4585      1.00000
     57      -9.3393      1.00000
     58      -9.2502      1.00000
     59      -9.1349      1.00000
     60      -9.0976      1.00000
     61      -9.0370      1.00000
     62      -8.8693      1.00000
     63      -8.8068      1.00000
     64      -8.7465      1.00000
     65      -8.6929      1.00000
     66      -8.5998      1.00000
     67      -8.5475      1.00000
     68      -8.4983      1.00000
     69      -8.4377      1.00000
     70      -8.3828      1.00000
     71      -8.3510      1.00000
     72      -8.3119      1.00000
     73      -8.2637      1.00000
     74      -8.2193      1.00000
     75      -8.1700      1.00000
     76      -8.1337      1.00000
     77      -8.1158      1.00000
     78      -8.0593      1.00000
     79      -8.0475      1.00000
     80      -8.0089      1.00000
     81      -7.9996      1.00000
     82      -7.9618      1.00000
     83      -7.9095      1.00000
     84      -7.9070      1.00000
     85      -7.8739      1.00000
     86      -7.8291      1.00000
     87      -7.8139      1.00000
     88      -7.7938      1.00000
     89      -7.7621      1.00000
     90      -7.7128      1.00000
     91      -7.7015      1.00000
     92      -7.6751      1.00000
     93      -7.6499      1.00000
     94      -7.6245      1.00000
     95      -7.5693      1.00000
     96      -7.5166      1.00000
     97      -7.4794      1.00000
     98      -7.3963      1.00000
     99      -7.3280      1.00000
    100      -7.1261      1.00000
    101      -7.0814      1.00000
    102      -7.0272      1.00000
    103      -6.8660      1.00000
    104      -6.8399      1.00000
    105      -6.7341      1.00000
    106      -6.6384      1.00000
    107      -6.5596      1.00000
    108      -6.5167      1.00000
    109      -6.4245      1.00000
    110      -6.3490      1.00000
    111      -6.3273      1.00000
    112      -6.2368      1.00000
    113      -6.1958      1.00000
    114      -6.0554      1.00000
    115      -5.7119      1.00000
    116      -5.6056      1.00000
    117      -5.5411      1.00000
    118      -5.4369      1.00000
    119      -5.3135      1.00000
    120      -5.2526      1.00000
    121      -5.1852      1.00000
    122      -5.0763      1.00000
    123      -5.0169      1.00000
    124      -4.9756      1.00000
    125      -4.9178      1.00000
    126      -4.8814      1.00000
    127      -4.8285      1.00000
    128      -4.7689      1.00000
    129      -4.6652      1.00000
    130      -4.5927      1.00000
    131      -4.5156      1.00000
    132      -4.4555      1.00000
    133      -4.3409      1.00000
    134      -4.2995      1.00000
    135      -4.0433      1.00000
    136      -3.9467      1.00000
    137      -3.8726      1.00000
    138      -3.7796      1.00000
    139      -3.7158      1.00000
    140      -3.6529      1.00000
    141      -3.5527      1.00000
    142      -3.3598      1.00000
    143      -3.2176      1.00000
    144      -3.1814      1.00000
    145      -3.1347      1.00000
    146      -3.0808      1.00000
    147      -3.0363      1.00000
    148      -2.8270      0.00000
    149      -2.2767      0.00000
    150       0.2036      0.00000
    151       0.3244      0.00000
    152       0.3985      0.00000
    153       0.4566      0.00000
    154       0.5297      0.00000
    155       0.5583      0.00000
    156       1.1431      0.00000
    157       1.4155      0.00000
    158       1.5825      0.00000
    159       1.9095      0.00000
    160       1.9987      0.00000
    161       2.0666      0.00000
    162       2.2273      0.00000
    163       2.2591      0.00000
    164       2.8239      0.00000
    165       2.9048      0.00000
    166       2.9682      0.00000
    167       3.2269      0.00000
    168       3.3434      0.00000
    169       3.4226      0.00000
    170       3.4573      0.00000
    171       3.5497      0.00000
    172       3.6715      0.00000
    173       3.7883      0.00000
    174       3.8464      0.00000
    175       3.8992      0.00000
    176       4.0255      0.00000
    177       4.1463      0.00000
    178       4.3587      0.00000
    179       4.4012      0.00000
    180       4.5203      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9811      1.00000
      2     -24.8150      1.00000
      3     -24.7213      1.00000
      4     -24.7192      1.00000
      5     -24.5301      1.00000
      6     -24.4273      1.00000
      7     -23.2139      1.00000
      8     -23.0919      1.00000
      9     -22.9330      1.00000
     10     -22.8821      1.00000
     11     -22.8345      1.00000
     12     -22.7795      1.00000
     13     -22.5775      1.00000
     14     -22.4148      1.00000
     15     -22.3658      1.00000
     16     -22.3578      1.00000
     17     -22.1705      1.00000
     18     -22.1142      1.00000
     19     -18.8018      1.00000
     20     -18.5457      1.00000
     21     -18.5104      1.00000
     22     -18.2451      1.00000
     23     -16.3916      1.00000
     24     -16.2759      1.00000
     25     -16.1855      1.00000
     26     -16.1564      1.00000
     27     -16.0230      1.00000
     28     -15.9870      1.00000
     29     -13.8215      1.00000
     30     -13.5203      1.00000
     31     -13.3752      1.00000
     32     -13.1715      1.00000
     33     -13.1121      1.00000
     34     -13.0610      1.00000
     35     -13.0115      1.00000
     36     -12.3743      1.00000
     37     -12.1918      1.00000
     38     -12.1565      1.00000
     39     -11.8479      1.00000
     40     -11.5893      1.00000
     41     -11.3811      1.00000
     42     -11.0105      1.00000
     43     -10.8098      1.00000
     44     -10.7220      1.00000
     45     -10.5965      1.00000
     46     -10.4857      1.00000
     47     -10.4156      1.00000
     48     -10.3563      1.00000
     49     -10.2216      1.00000
     50      -9.9642      1.00000
     51      -9.9293      1.00000
     52      -9.8800      1.00000
     53      -9.7571      1.00000
     54      -9.6033      1.00000
     55      -9.5440      1.00000
     56      -9.4565      1.00000
     57      -9.3231      1.00000
     58      -9.2388      1.00000
     59      -9.1401      1.00000
     60      -9.0916      1.00000
     61      -9.0419      1.00000
     62      -8.8695      1.00000
     63      -8.8220      1.00000
     64      -8.7456      1.00000
     65      -8.6637      1.00000
     66      -8.6356      1.00000
     67      -8.5407      1.00000
     68      -8.4831      1.00000
     69      -8.4457      1.00000
     70      -8.3957      1.00000
     71      -8.3388      1.00000
     72      -8.3030      1.00000
     73      -8.2836      1.00000
     74      -8.2242      1.00000
     75      -8.1561      1.00000
     76      -8.1399      1.00000
     77      -8.1184      1.00000
     78      -8.0741      1.00000
     79      -8.0391      1.00000
     80      -8.0027      1.00000
     81      -7.9840      1.00000
     82      -7.9621      1.00000
     83      -7.9250      1.00000
     84      -7.8924      1.00000
     85      -7.8645      1.00000
     86      -7.8416      1.00000
     87      -7.8074      1.00000
     88      -7.7780      1.00000
     89      -7.7604      1.00000
     90      -7.7330      1.00000
     91      -7.6992      1.00000
     92      -7.6742      1.00000
     93      -7.6555      1.00000
     94      -7.6274      1.00000
     95      -7.5638      1.00000
     96      -7.5245      1.00000
     97      -7.4804      1.00000
     98      -7.4157      1.00000
     99      -7.2797      1.00000
    100      -7.1712      1.00000
    101      -7.0678      1.00000
    102      -6.9881      1.00000
    103      -6.9256      1.00000
    104      -6.8034      1.00000
    105      -6.7500      1.00000
    106      -6.6585      1.00000
    107      -6.5294      1.00000
    108      -6.4945      1.00000
    109      -6.4241      1.00000
    110      -6.3751      1.00000
    111      -6.3247      1.00000
    112      -6.2342      1.00000
    113      -6.2075      1.00000
    114      -6.0645      1.00000
    115      -5.6757      1.00000
    116      -5.6057      1.00000
    117      -5.5211      1.00000
    118      -5.4786      1.00000
    119      -5.3088      1.00000
    120      -5.2495      1.00000
    121      -5.1767      1.00000
    122      -5.1125      1.00000
    123      -5.0036      1.00000
    124      -4.9532      1.00000
    125      -4.9359      1.00000
    126      -4.8739      1.00000
    127      -4.8350      1.00000
    128      -4.7721      1.00000
    129      -4.6665      1.00000
    130      -4.5893      1.00000
    131      -4.5218      1.00000
    132      -4.4469      1.00000
    133      -4.3518      1.00000
    134      -4.2828      1.00000
    135      -4.0331      1.00000
    136      -3.9784      1.00000
    137      -3.8558      1.00000
    138      -3.7820      1.00000
    139      -3.6970      1.00000
    140      -3.6579      1.00000
    141      -3.5645      1.00000
    142      -3.3661      1.00000
    143      -3.2077      1.00000
    144      -3.1644      1.00000
    145      -3.1505      1.00000
    146      -3.0722      1.00000
    147      -3.0504      1.00000
    148      -2.8256      0.00000
    149      -2.2767      0.00000
    150       0.1957      0.00000
    151       0.3490      0.00000
    152       0.3741      0.00000
    153       0.4701      0.00000
    154       0.5300      0.00000
    155       0.5530      0.00000
    156       1.1465      0.00000
    157       1.4025      0.00000
    158       1.5930      0.00000
    159       1.9123      0.00000
    160       1.9926      0.00000
    161       2.0726      0.00000
    162       2.2163      0.00000
    163       2.2652      0.00000
    164       2.8411      0.00000
    165       2.8841      0.00000
    166       2.9611      0.00000
    167       3.2337      0.00000
    168       3.3302      0.00000
    169       3.4110      0.00000
    170       3.4917      0.00000
    171       3.5449      0.00000
    172       3.6701      0.00000
    173       3.8085      0.00000
    174       3.8581      0.00000
    175       3.9308      0.00000
    176       4.0309      0.00000
    177       4.1534      0.00000
    178       4.3120      0.00000
    179       4.4359      0.00000
    180       4.4949      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0015      1.00000
      2     -24.8024      1.00000
      3     -24.7392      1.00000
      4     -24.7182      1.00000
      5     -24.5218      1.00000
      6     -24.4252      1.00000
      7     -23.2020      1.00000
      8     -23.0691      1.00000
      9     -22.9092      1.00000
     10     -22.8628      1.00000
     11     -22.8191      1.00000
     12     -22.7687      1.00000
     13     -22.5917      1.00000
     14     -22.4285      1.00000
     15     -22.3904      1.00000
     16     -22.3642      1.00000
     17     -22.1715      1.00000
     18     -22.1412      1.00000
     19     -18.8111      1.00000
     20     -18.5573      1.00000
     21     -18.5169      1.00000
     22     -18.2444      1.00000
     23     -16.4175      1.00000
     24     -16.2510      1.00000
     25     -16.2092      1.00000
     26     -16.1561      1.00000
     27     -16.0047      1.00000
     28     -15.9682      1.00000
     29     -13.8225      1.00000
     30     -13.5585      1.00000
     31     -13.2421      1.00000
     32     -13.2046      1.00000
     33     -13.1325      1.00000
     34     -13.0560      1.00000
     35     -12.9918      1.00000
     36     -12.3757      1.00000
     37     -12.1769      1.00000
     38     -12.1334      1.00000
     39     -11.9258      1.00000
     40     -11.4992      1.00000
     41     -11.4610      1.00000
     42     -11.0634      1.00000
     43     -10.9136      1.00000
     44     -10.7056      1.00000
     45     -10.5520      1.00000
     46     -10.5060      1.00000
     47     -10.3304      1.00000
     48     -10.2831      1.00000
     49     -10.1136      1.00000
     50     -10.0570      1.00000
     51      -9.9801      1.00000
     52      -9.8665      1.00000
     53      -9.7556      1.00000
     54      -9.6373      1.00000
     55      -9.5506      1.00000
     56      -9.4454      1.00000
     57      -9.3832      1.00000
     58      -9.2984      1.00000
     59      -9.1974      1.00000
     60      -9.0634      1.00000
     61      -8.9333      1.00000
     62      -8.8788      1.00000
     63      -8.7912      1.00000
     64      -8.6901      1.00000
     65      -8.6606      1.00000
     66      -8.6216      1.00000
     67      -8.5340      1.00000
     68      -8.4971      1.00000
     69      -8.4103      1.00000
     70      -8.3957      1.00000
     71      -8.3337      1.00000
     72      -8.3001      1.00000
     73      -8.2700      1.00000
     74      -8.1966      1.00000
     75      -8.1592      1.00000
     76      -8.1457      1.00000
     77      -8.1050      1.00000
     78      -8.0591      1.00000
     79      -8.0396      1.00000
     80      -7.9989      1.00000
     81      -7.9747      1.00000
     82      -7.9495      1.00000
     83      -7.9118      1.00000
     84      -7.8906      1.00000
     85      -7.8606      1.00000
     86      -7.8364      1.00000
     87      -7.8002      1.00000
     88      -7.7632      1.00000
     89      -7.7467      1.00000
     90      -7.7121      1.00000
     91      -7.7034      1.00000
     92      -7.6782      1.00000
     93      -7.6545      1.00000
     94      -7.6323      1.00000
     95      -7.5674      1.00000
     96      -7.5276      1.00000
     97      -7.5003      1.00000
     98      -7.4369      1.00000
     99      -7.3697      1.00000
    100      -7.2969      1.00000
    101      -7.1051      1.00000
    102      -7.0266      1.00000
    103      -6.9679      1.00000
    104      -6.8420      1.00000
    105      -6.8056      1.00000
    106      -6.6909      1.00000
    107      -6.5906      1.00000
    108      -6.4666      1.00000
    109      -6.3734      1.00000
    110      -6.3358      1.00000
    111      -6.3033      1.00000
    112      -6.2433      1.00000
    113      -6.1787      1.00000
    114      -5.8908      1.00000
    115      -5.8440      1.00000
    116      -5.6868      1.00000
    117      -5.5749      1.00000
    118      -5.4747      1.00000
    119      -5.3652      1.00000
    120      -5.2883      1.00000
    121      -5.2257      1.00000
    122      -5.0999      1.00000
    123      -5.0200      1.00000
    124      -4.9349      1.00000
    125      -4.8643      1.00000
    126      -4.8303      1.00000
    127      -4.7721      1.00000
    128      -4.7032      1.00000
    129      -4.6670      1.00000
    130      -4.5992      1.00000
    131      -4.5254      1.00000
    132      -4.4694      1.00000
    133      -4.4331      1.00000
    134      -4.2925      1.00000
    135      -3.9602      1.00000
    136      -3.9029      1.00000
    137      -3.8607      1.00000
    138      -3.7570      1.00000
    139      -3.6326      1.00000
    140      -3.5475      1.00000
    141      -3.4697      1.00000
    142      -3.3880      1.00000
    143      -3.1985      1.00000
    144      -3.1782      1.00000
    145      -3.1054      1.00000
    146      -3.0467      1.00000
    147      -2.9854      1.00000
    148      -2.8091      0.00000
    149      -2.2755      0.00000
    150       0.2187      0.00000
    151       0.2824      0.00000
    152       0.3226      0.00000
    153       0.4091      0.00000
    154       0.4981      0.00000
    155       0.5382      0.00000
    156       0.9654      0.00000
    157       1.4160      0.00000
    158       1.6179      0.00000
    159       1.7813      0.00000
    160       1.9062      0.00000
    161       1.9821      0.00000
    162       2.0752      0.00000
    163       2.2174      0.00000
    164       2.6555      0.00000
    165       2.8960      0.00000
    166       3.0503      0.00000
    167       3.1367      0.00000
    168       3.3451      0.00000
    169       3.3876      0.00000
    170       3.5264      0.00000
    171       3.6196      0.00000
    172       3.7718      0.00000
    173       3.8693      0.00000
    174       4.0118      0.00000
    175       4.1175      0.00000
    176       4.1988      0.00000
    177       4.2605      0.00000
    178       4.3403      0.00000
    179       4.4713      0.00000
    180       4.5597      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0151      1.00000
      2     -24.8065      1.00000
      3     -24.7519      1.00000
      4     -24.7195      1.00000
      5     -24.5295      1.00000
      6     -24.4330      1.00000
      7     -23.4427      1.00000
      8     -23.0823      1.00000
      9     -22.9281      1.00000
     10     -22.8685      1.00000
     11     -22.8350      1.00000
     12     -22.7741      1.00000
     13     -22.6100      1.00000
     14     -22.4310      1.00000
     15     -22.3917      1.00000
     16     -22.3793      1.00000
     17     -22.1818      1.00000
     18     -22.1507      1.00000
     19     -20.2961      1.00000
     20     -18.8842      1.00000
     21     -18.5671      1.00000
     22     -18.5199      1.00000
     23     -16.4981      1.00000
     24     -16.3314      1.00000
     25     -16.2338      1.00000
     26     -16.1589      1.00000
     27     -16.0169      1.00000
     28     -15.9704      1.00000
     29     -13.8684      1.00000
     30     -13.4953      1.00000
     31     -13.3368      1.00000
     32     -13.2621      1.00000
     33     -13.1371      1.00000
     34     -13.0566      1.00000
     35     -12.9996      1.00000
     36     -12.4274      1.00000
     37     -12.1902      1.00000
     38     -12.1187      1.00000
     39     -11.7712      1.00000
     40     -11.6187      1.00000
     41     -11.4447      1.00000
     42     -11.1260      1.00000
     43     -10.9528      1.00000
     44     -10.8269      1.00000
     45     -10.5225      1.00000
     46     -10.4094      1.00000
     47     -10.3580      1.00000
     48     -10.2375      1.00000
     49     -10.1727      1.00000
     50     -10.1233      1.00000
     51      -9.9483      1.00000
     52      -9.8317      1.00000
     53      -9.7889      1.00000
     54      -9.6171      1.00000
     55      -9.5512      1.00000
     56      -9.4823      1.00000
     57      -9.4288      1.00000
     58      -9.3172      1.00000
     59      -9.2340      1.00000
     60      -9.0793      1.00000
     61      -9.0010      1.00000
     62      -8.9104      1.00000
     63      -8.7812      1.00000
     64      -8.7125      1.00000
     65      -8.6558      1.00000
     66      -8.6059      1.00000
     67      -8.5699      1.00000
     68      -8.5259      1.00000
     69      -8.4864      1.00000
     70      -8.4526      1.00000
     71      -8.4139      1.00000
     72      -8.3258      1.00000
     73      -8.2455      1.00000
     74      -8.2269      1.00000
     75      -8.2159      1.00000
     76      -8.1458      1.00000
     77      -8.1380      1.00000
     78      -8.1130      1.00000
     79      -8.0804      1.00000
     80      -8.0449      1.00000
     81      -8.0184      1.00000
     82      -7.9700      1.00000
     83      -7.9496      1.00000
     84      -7.9245      1.00000
     85      -7.8891      1.00000
     86      -7.8588      1.00000
     87      -7.8363      1.00000
     88      -7.7803      1.00000
     89      -7.7631      1.00000
     90      -7.7425      1.00000
     91      -7.7204      1.00000
     92      -7.6921      1.00000
     93      -7.6612      1.00000
     94      -7.6346      1.00000
     95      -7.6195      1.00000
     96      -7.5677      1.00000
     97      -7.5210      1.00000
     98      -7.4417      1.00000
     99      -7.3795      1.00000
    100      -7.2508      1.00000
    101      -7.2155      1.00000
    102      -7.1176      1.00000
    103      -7.0002      1.00000
    104      -6.9597      1.00000
    105      -6.7498      1.00000
    106      -6.6607      1.00000
    107      -6.5979      1.00000
    108      -6.5194      1.00000
    109      -6.4512      1.00000
    110      -6.3916      1.00000
    111      -6.3473      1.00000
    112      -6.3181      1.00000
    113      -6.2463      1.00000
    114      -5.9401      1.00000
    115      -5.8893      1.00000
    116      -5.7530      1.00000
    117      -5.6070      1.00000
    118      -5.5878      1.00000
    119      -5.4674      1.00000
    120      -5.3640      1.00000
    121      -5.3211      1.00000
    122      -5.1901      1.00000
    123      -5.0717      1.00000
    124      -5.0378      1.00000
    125      -4.9634      1.00000
    126      -4.9082      1.00000
    127      -4.8785      1.00000
    128      -4.8044      1.00000
    129      -4.7625      1.00000
    130      -4.6745      1.00000
    131      -4.6299      1.00000
    132      -4.5302      1.00000
    133      -4.5067      1.00000
    134      -4.4857      1.00000
    135      -4.4216      1.00000
    136      -4.3072      1.00000
    137      -4.1308      1.00000
    138      -3.9901      1.00000
    139      -3.8716      1.00000
    140      -3.7710      1.00000
    141      -3.6994      1.00000
    142      -3.5594      1.00000
    143      -3.5083      1.00000
    144      -3.4627      1.00000
    145      -3.3259      1.00000
    146      -3.2070      1.00000
    147      -3.1806      1.00000
    148      -3.0593      1.00000
    149      -3.0003      1.00000
    150       0.1524      0.00000
    151       0.2913      0.00000
    152       0.3201      0.00000
    153       0.3606      0.00000
    154       0.4758      0.00000
    155       0.5012      0.00000
    156       0.9751      0.00000
    157       1.3935      0.00000
    158       1.5627      0.00000
    159       1.7728      0.00000
    160       1.8415      0.00000
    161       1.9749      0.00000
    162       2.0845      0.00000
    163       2.1781      0.00000
    164       2.5812      0.00000
    165       2.8287      0.00000
    166       3.0573      0.00000
    167       3.1607      0.00000
    168       3.2889      0.00000
    169       3.4108      0.00000
    170       3.5299      0.00000
    171       3.5677      0.00000
    172       3.7732      0.00000
    173       3.8021      0.00000
    174       3.9575      0.00000
    175       4.0464      0.00000
    176       4.1437      0.00000
    177       4.2160      0.00000
    178       4.3608      0.00000
    179       4.4720      0.00000
    180       4.5492      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9962      1.00000
      2     -24.8171      1.00000
      3     -24.7333      1.00000
      4     -24.7210      1.00000
      5     -24.5380      1.00000
      6     -24.4353      1.00000
      7     -23.4521      1.00000
      8     -23.1069      1.00000
      9     -22.9492      1.00000
     10     -22.8927      1.00000
     11     -22.8465      1.00000
     12     -22.7864      1.00000
     13     -22.5953      1.00000
     14     -22.4173      1.00000
     15     -22.3760      1.00000
     16     -22.3657      1.00000
     17     -22.1810      1.00000
     18     -22.1239      1.00000
     19     -20.2959      1.00000
     20     -18.8756      1.00000
     21     -18.5548      1.00000
     22     -18.5133      1.00000
     23     -16.4818      1.00000
     24     -16.3512      1.00000
     25     -16.1987      1.00000
     26     -16.1662      1.00000
     27     -16.0364      1.00000
     28     -15.9889      1.00000
     29     -13.8675      1.00000
     30     -13.4670      1.00000
     31     -13.3517      1.00000
     32     -13.2768      1.00000
     33     -13.2176      1.00000
     34     -13.0452      1.00000
     35     -13.0024      1.00000
     36     -12.4243      1.00000
     37     -12.1791      1.00000
     38     -12.1547      1.00000
     39     -11.7309      1.00000
     40     -11.5636      1.00000
     41     -11.4973      1.00000
     42     -11.0610      1.00000
     43     -10.8824      1.00000
     44     -10.7693      1.00000
     45     -10.6058      1.00000
     46     -10.4480      1.00000
     47     -10.4234      1.00000
     48     -10.2636      1.00000
     49     -10.1785      1.00000
     50     -10.0628      1.00000
     51      -9.9832      1.00000
     52      -9.8684      1.00000
     53      -9.8030      1.00000
     54      -9.6109      1.00000
     55      -9.5135      1.00000
     56      -9.4793      1.00000
     57      -9.3807      1.00000
     58      -9.2595      1.00000
     59      -9.1507      1.00000
     60      -9.1158      1.00000
     61      -9.0823      1.00000
     62      -8.8849      1.00000
     63      -8.8112      1.00000
     64      -8.7431      1.00000
     65      -8.7361      1.00000
     66      -8.6733      1.00000
     67      -8.5774      1.00000
     68      -8.5124      1.00000
     69      -8.4606      1.00000
     70      -8.4273      1.00000
     71      -8.3596      1.00000
     72      -8.3301      1.00000
     73      -8.2899      1.00000
     74      -8.2608      1.00000
     75      -8.1985      1.00000
     76      -8.1739      1.00000
     77      -8.1424      1.00000
     78      -8.0987      1.00000
     79      -8.0792      1.00000
     80      -8.0462      1.00000
     81      -8.0148      1.00000
     82      -7.9969      1.00000
     83      -7.9548      1.00000
     84      -7.9255      1.00000
     85      -7.8893      1.00000
     86      -7.8679      1.00000
     87      -7.8285      1.00000
     88      -7.8043      1.00000
     89      -7.7654      1.00000
     90      -7.7466      1.00000
     91      -7.7288      1.00000
     92      -7.7167      1.00000
     93      -7.6686      1.00000
     94      -7.6437      1.00000
     95      -7.5919      1.00000
     96      -7.5411      1.00000
     97      -7.5145      1.00000
     98      -7.4642      1.00000
     99      -7.3090      1.00000
    100      -7.2221      1.00000
    101      -7.1059      1.00000
    102      -7.0184      1.00000
    103      -6.9675      1.00000
    104      -6.9219      1.00000
    105      -6.7461      1.00000
    106      -6.6343      1.00000
    107      -6.5560      1.00000
    108      -6.5140      1.00000
    109      -6.4715      1.00000
    110      -6.4189      1.00000
    111      -6.3842      1.00000
    112      -6.3273      1.00000
    113      -6.2446      1.00000
    114      -6.0144      1.00000
    115      -5.8524      1.00000
    116      -5.7170      1.00000
    117      -5.5821      1.00000
    118      -5.5168      1.00000
    119      -5.4266      1.00000
    120      -5.3730      1.00000
    121      -5.2589      1.00000
    122      -5.1708      1.00000
    123      -5.0773      1.00000
    124      -5.0446      1.00000
    125      -5.0022      1.00000
    126      -4.9502      1.00000
    127      -4.9209      1.00000
    128      -4.8382      1.00000
    129      -4.7921      1.00000
    130      -4.6742      1.00000
    131      -4.6275      1.00000
    132      -4.5718      1.00000
    133      -4.5173      1.00000
    134      -4.4313      1.00000
    135      -4.3593      1.00000
    136      -4.2623      1.00000
    137      -4.1234      1.00000
    138      -4.0094      1.00000
    139      -3.9380      1.00000
    140      -3.8277      1.00000
    141      -3.7747      1.00000
    142      -3.6768      1.00000
    143      -3.5862      1.00000
    144      -3.4232      1.00000
    145      -3.4143      1.00000
    146      -3.1942      1.00000
    147      -3.1653      1.00000
    148      -3.1196      1.00000
    149      -3.0714      1.00000
    150       0.1665      0.00000
    151       0.3265      0.00000
    152       0.3513      0.00000
    153       0.4137      0.00000
    154       0.5108      0.00000
    155       0.5321      0.00000
    156       1.1506      0.00000
    157       1.3828      0.00000
    158       1.5798      0.00000
    159       1.9199      0.00000
    160       1.9458      0.00000
    161       1.9962      0.00000
    162       2.1893      0.00000
    163       2.2514      0.00000
    164       2.7541      0.00000
    165       2.7909      0.00000
    166       3.0413      0.00000
    167       3.2156      0.00000
    168       3.2623      0.00000
    169       3.4456      0.00000
    170       3.4658      0.00000
    171       3.5802      0.00000
    172       3.6263      0.00000
    173       3.6763      0.00000
    174       3.7567      0.00000
    175       3.8690      0.00000
    176       4.0629      0.00000
    177       4.1693      0.00000
    178       4.2379      0.00000
    179       4.3448      0.00000
    180       4.4998      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9962      1.00000
      2     -24.8171      1.00000
      3     -24.7332      1.00000
      4     -24.7211      1.00000
      5     -24.5380      1.00000
      6     -24.4353      1.00000
      7     -23.4521      1.00000
      8     -23.1069      1.00000
      9     -22.9495      1.00000
     10     -22.8906      1.00000
     11     -22.8495      1.00000
     12     -22.7851      1.00000
     13     -22.5953      1.00000
     14     -22.4174      1.00000
     15     -22.3764      1.00000
     16     -22.3654      1.00000
     17     -22.1810      1.00000
     18     -22.1239      1.00000
     19     -20.2959      1.00000
     20     -18.8756      1.00000
     21     -18.5554      1.00000
     22     -18.5125      1.00000
     23     -16.4834      1.00000
     24     -16.3515      1.00000
     25     -16.2090      1.00000
     26     -16.1512      1.00000
     27     -16.0363      1.00000
     28     -15.9911      1.00000
     29     -13.8675      1.00000
     30     -13.5000      1.00000
     31     -13.3894      1.00000
     32     -13.2392      1.00000
     33     -13.1656      1.00000
     34     -13.0627      1.00000
     35     -12.9789      1.00000
     36     -12.4181      1.00000
     37     -12.1901      1.00000
     38     -12.1450      1.00000
     39     -11.8302      1.00000
     40     -11.6517      1.00000
     41     -11.3813      1.00000
     42     -11.0014      1.00000
     43     -10.8142      1.00000
     44     -10.7080      1.00000
     45     -10.6325      1.00000
     46     -10.5365      1.00000
     47     -10.4248      1.00000
     48     -10.3772      1.00000
     49     -10.1828      1.00000
     50      -9.9889      1.00000
     51      -9.9296      1.00000
     52      -9.8547      1.00000
     53      -9.8184      1.00000
     54      -9.6342      1.00000
     55      -9.5350      1.00000
     56      -9.5102      1.00000
     57      -9.3583      1.00000
     58      -9.2483      1.00000
     59      -9.1645      1.00000
     60      -9.1227      1.00000
     61      -9.0807      1.00000
     62      -8.8605      1.00000
     63      -8.8145      1.00000
     64      -8.7610      1.00000
     65      -8.7200      1.00000
     66      -8.6365      1.00000
     67      -8.5897      1.00000
     68      -8.5498      1.00000
     69      -8.4914      1.00000
     70      -8.4152      1.00000
     71      -8.3430      1.00000
     72      -8.3172      1.00000
     73      -8.2831      1.00000
     74      -8.2623      1.00000
     75      -8.2068      1.00000
     76      -8.1610      1.00000
     77      -8.1531      1.00000
     78      -8.0887      1.00000
     79      -8.0680      1.00000
     80      -8.0525      1.00000
     81      -8.0181      1.00000
     82      -7.9952      1.00000
     83      -7.9490      1.00000
     84      -7.9287      1.00000
     85      -7.9028      1.00000
     86      -7.8705      1.00000
     87      -7.8275      1.00000
     88      -7.7973      1.00000
     89      -7.7680      1.00000
     90      -7.7434      1.00000
     91      -7.7277      1.00000
     92      -7.6951      1.00000
     93      -7.6632      1.00000
     94      -7.6472      1.00000
     95      -7.6242      1.00000
     96      -7.5705      1.00000
     97      -7.4850      1.00000
     98      -7.4165      1.00000
     99      -7.3479      1.00000
    100      -7.2646      1.00000
    101      -7.0858      1.00000
    102      -7.0326      1.00000
    103      -6.9401      1.00000
    104      -6.8758      1.00000
    105      -6.7393      1.00000
    106      -6.6751      1.00000
    107      -6.5709      1.00000
    108      -6.5168      1.00000
    109      -6.4569      1.00000
    110      -6.4303      1.00000
    111      -6.3582      1.00000
    112      -6.3298      1.00000
    113      -6.2433      1.00000
    114      -6.0769      1.00000
    115      -5.8389      1.00000
    116      -5.6970      1.00000
    117      -5.5753      1.00000
    118      -5.5564      1.00000
    119      -5.4133      1.00000
    120      -5.2936      1.00000
    121      -5.2455      1.00000
    122      -5.1790      1.00000
    123      -5.0986      1.00000
    124      -5.0564      1.00000
    125      -5.0049      1.00000
    126      -4.9612      1.00000
    127      -4.9043      1.00000
    128      -4.8396      1.00000
    129      -4.8051      1.00000
    130      -4.6937      1.00000
    131      -4.6270      1.00000
    132      -4.5795      1.00000
    133      -4.5174      1.00000
    134      -4.4357      1.00000
    135      -4.3460      1.00000
    136      -4.2592      1.00000
    137      -4.1085      1.00000
    138      -3.9985      1.00000
    139      -3.9297      1.00000
    140      -3.8644      1.00000
    141      -3.7875      1.00000
    142      -3.6713      1.00000
    143      -3.5623      1.00000
    144      -3.4317      1.00000
    145      -3.4162      1.00000
    146      -3.2155      1.00000
    147      -3.1840      1.00000
    148      -3.0860      1.00000
    149      -3.0619      1.00000
    150       0.1589      0.00000
    151       0.2867      0.00000
    152       0.3652      0.00000
    153       0.4382      0.00000
    154       0.5111      0.00000
    155       0.5461      0.00000
    156       1.1318      0.00000
    157       1.4242      0.00000
    158       1.5679      0.00000
    159       1.8833      0.00000
    160       1.9636      0.00000
    161       1.9818      0.00000
    162       2.1988      0.00000
    163       2.2605      0.00000
    164       2.7445      0.00000
    165       2.8835      0.00000
    166       2.9411      0.00000
    167       3.1820      0.00000
    168       3.3358      0.00000
    169       3.3874      0.00000
    170       3.4631      0.00000
    171       3.4792      0.00000
    172       3.6145      0.00000
    173       3.7035      0.00000
    174       3.8579      0.00000
    175       3.9181      0.00000
    176       4.0451      0.00000
    177       4.1769      0.00000
    178       4.2618      0.00000
    179       4.3919      0.00000
    180       4.5289      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0151      1.00000
      2     -24.8065      1.00000
      3     -24.7518      1.00000
      4     -24.7196      1.00000
      5     -24.5295      1.00000
      6     -24.4330      1.00000
      7     -23.4427      1.00000
      8     -23.0823      1.00000
      9     -22.9286      1.00000
     10     -22.8643      1.00000
     11     -22.8405      1.00000
     12     -22.7723      1.00000
     13     -22.6100      1.00000
     14     -22.4311      1.00000
     15     -22.3920      1.00000
     16     -22.3790      1.00000
     17     -22.1818      1.00000
     18     -22.1507      1.00000
     19     -20.2961      1.00000
     20     -18.8842      1.00000
     21     -18.5675      1.00000
     22     -18.5193      1.00000
     23     -16.5002      1.00000
     24     -16.3314      1.00000
     25     -16.2362      1.00000
     26     -16.1522      1.00000
     27     -16.0161      1.00000
     28     -15.9727      1.00000
     29     -13.8684      1.00000
     30     -13.5349      1.00000
     31     -13.3436      1.00000
     32     -13.2268      1.00000
     33     -13.1004      1.00000
     34     -13.0696      1.00000
     35     -12.9873      1.00000
     36     -12.4218      1.00000
     37     -12.2024      1.00000
     38     -12.1091      1.00000
     39     -11.8754      1.00000
     40     -11.6425      1.00000
     41     -11.3836      1.00000
     42     -11.0874      1.00000
     43     -10.8975      1.00000
     44     -10.7853      1.00000
     45     -10.5508      1.00000
     46     -10.4768      1.00000
     47     -10.3846      1.00000
     48     -10.2827      1.00000
     49     -10.1609      1.00000
     50     -10.0452      1.00000
     51      -9.9592      1.00000
     52      -9.8419      1.00000
     53      -9.7526      1.00000
     54      -9.6496      1.00000
     55      -9.5721      1.00000
     56      -9.4882      1.00000
     57      -9.4179      1.00000
     58      -9.2969      1.00000
     59      -9.2277      1.00000
     60      -9.1071      1.00000
     61      -8.9852      1.00000
     62      -8.8837      1.00000
     63      -8.8179      1.00000
     64      -8.7359      1.00000
     65      -8.6893      1.00000
     66      -8.6321      1.00000
     67      -8.5797      1.00000
     68      -8.5087      1.00000
     69      -8.4649      1.00000
     70      -8.3925      1.00000
     71      -8.3703      1.00000
     72      -8.3122      1.00000
     73      -8.2693      1.00000
     74      -8.2437      1.00000
     75      -8.1966      1.00000
     76      -8.1690      1.00000
     77      -8.1426      1.00000
     78      -8.0882      1.00000
     79      -8.0752      1.00000
     80      -8.0489      1.00000
     81      -8.0215      1.00000
     82      -7.9631      1.00000
     83      -7.9508      1.00000
     84      -7.9160      1.00000
     85      -7.9072      1.00000
     86      -7.8610      1.00000
     87      -7.8372      1.00000
     88      -7.7888      1.00000
     89      -7.7663      1.00000
     90      -7.7439      1.00000
     91      -7.7357      1.00000
     92      -7.6843      1.00000
     93      -7.6656      1.00000
     94      -7.6483      1.00000
     95      -7.6269      1.00000
     96      -7.5383      1.00000
     97      -7.4992      1.00000
     98      -7.4419      1.00000
     99      -7.4008      1.00000
    100      -7.2943      1.00000
    101      -7.2332      1.00000
    102      -7.1377      1.00000
    103      -6.9385      1.00000
    104      -6.8741      1.00000
    105      -6.7406      1.00000
    106      -6.6730      1.00000
    107      -6.6363      1.00000
    108      -6.5334      1.00000
    109      -6.4844      1.00000
    110      -6.3799      1.00000
    111      -6.3460      1.00000
    112      -6.3123      1.00000
    113      -6.2454      1.00000
    114      -5.9613      1.00000
    115      -5.8630      1.00000
    116      -5.8175      1.00000
    117      -5.6302      1.00000
    118      -5.5269      1.00000
    119      -5.4635      1.00000
    120      -5.3522      1.00000
    121      -5.2950      1.00000
    122      -5.1742      1.00000
    123      -5.0814      1.00000
    124      -5.0176      1.00000
    125      -4.9746      1.00000
    126      -4.9031      1.00000
    127      -4.8553      1.00000
    128      -4.8131      1.00000
    129      -4.7662      1.00000
    130      -4.7214      1.00000
    131      -4.6401      1.00000
    132      -4.5570      1.00000
    133      -4.5066      1.00000
    134      -4.4803      1.00000
    135      -4.4172      1.00000
    136      -4.3037      1.00000
    137      -4.1300      1.00000
    138      -3.9637      1.00000
    139      -3.8346      1.00000
    140      -3.8055      1.00000
    141      -3.7202      1.00000
    142      -3.5637      1.00000
    143      -3.4925      1.00000
    144      -3.4725      1.00000
    145      -3.3234      1.00000
    146      -3.2250      1.00000
    147      -3.1644      1.00000
    148      -3.0544      1.00000
    149      -2.9968      1.00000
    150       0.1505      0.00000
    151       0.2618      0.00000
    152       0.2972      0.00000
    153       0.3846      0.00000
    154       0.4839      0.00000
    155       0.5361      0.00000
    156       0.9575      0.00000
    157       1.3905      0.00000
    158       1.6281      0.00000
    159       1.7188      0.00000
    160       1.8415      0.00000
    161       1.9509      0.00000
    162       2.0890      0.00000
    163       2.1879      0.00000
    164       2.6084      0.00000
    165       2.8885      0.00000
    166       2.9549      0.00000
    167       3.1179      0.00000
    168       3.3122      0.00000
    169       3.4130      0.00000
    170       3.5145      0.00000
    171       3.6101      0.00000
    172       3.7154      0.00000
    173       3.8162      0.00000
    174       3.9509      0.00000
    175       4.0753      0.00000
    176       4.1744      0.00000
    177       4.2902      0.00000
    178       4.3439      0.00000
    179       4.4162      0.00000
    180       4.5413      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0152      1.00000
      2     -24.8064      1.00000
      3     -24.7519      1.00000
      4     -24.7196      1.00000
      5     -24.5295      1.00000
      6     -24.4330      1.00000
      7     -23.4427      1.00000
      8     -23.0823      1.00000
      9     -22.9286      1.00000
     10     -22.8643      1.00000
     11     -22.8402      1.00000
     12     -22.7726      1.00000
     13     -22.6100      1.00000
     14     -22.4311      1.00000
     15     -22.3916      1.00000
     16     -22.3793      1.00000
     17     -22.1818      1.00000
     18     -22.1507      1.00000
     19     -20.2961      1.00000
     20     -18.8845      1.00000
     21     -18.5669      1.00000
     22     -18.5195      1.00000
     23     -16.5043      1.00000
     24     -16.3302      1.00000
     25     -16.2313      1.00000
     26     -16.1542      1.00000
     27     -16.0162      1.00000
     28     -15.9723      1.00000
     29     -13.8685      1.00000
     30     -13.5578      1.00000
     31     -13.2880      1.00000
     32     -13.2438      1.00000
     33     -13.1430      1.00000
     34     -13.0488      1.00000
     35     -12.9784      1.00000
     36     -12.4206      1.00000
     37     -12.1749      1.00000
     38     -12.1207      1.00000
     39     -11.9377      1.00000
     40     -11.5814      1.00000
     41     -11.4139      1.00000
     42     -11.0951      1.00000
     43     -10.9065      1.00000
     44     -10.7077      1.00000
     45     -10.5874      1.00000
     46     -10.4792      1.00000
     47     -10.3457      1.00000
     48     -10.2920      1.00000
     49     -10.1522      1.00000
     50     -10.0709      1.00000
     51      -9.9797      1.00000
     52      -9.8865      1.00000
     53      -9.7644      1.00000
     54      -9.6490      1.00000
     55      -9.5456      1.00000
     56      -9.4635      1.00000
     57      -9.4455      1.00000
     58      -9.2949      1.00000
     59      -9.2031      1.00000
     60      -9.1019      1.00000
     61      -8.9815      1.00000
     62      -8.8995      1.00000
     63      -8.8074      1.00000
     64      -8.7434      1.00000
     65      -8.6780      1.00000
     66      -8.6101      1.00000
     67      -8.5542      1.00000
     68      -8.5158      1.00000
     69      -8.4849      1.00000
     70      -8.4054      1.00000
     71      -8.3664      1.00000
     72      -8.3341      1.00000
     73      -8.2562      1.00000
     74      -8.2333      1.00000
     75      -8.2148      1.00000
     76      -8.1692      1.00000
     77      -8.1382      1.00000
     78      -8.1069      1.00000
     79      -8.0635      1.00000
     80      -8.0375      1.00000
     81      -8.0152      1.00000
     82      -7.9951      1.00000
     83      -7.9472      1.00000
     84      -7.9150      1.00000
     85      -7.9006      1.00000
     86      -7.8488      1.00000
     87      -7.8381      1.00000
     88      -7.7900      1.00000
     89      -7.7713      1.00000
     90      -7.7544      1.00000
     91      -7.7175      1.00000
     92      -7.6888      1.00000
     93      -7.6698      1.00000
     94      -7.6420      1.00000
     95      -7.5990      1.00000
     96      -7.5624      1.00000
     97      -7.5194      1.00000
     98      -7.4613      1.00000
     99      -7.4139      1.00000
    100      -7.2935      1.00000
    101      -7.1700      1.00000
    102      -7.0908      1.00000
    103      -6.9560      1.00000
    104      -6.9226      1.00000
    105      -6.7800      1.00000
    106      -6.6715      1.00000
    107      -6.6474      1.00000
    108      -6.5324      1.00000
    109      -6.4590      1.00000
    110      -6.3656      1.00000
    111      -6.3408      1.00000
    112      -6.3097      1.00000
    113      -6.2427      1.00000
    114      -5.9366      1.00000
    115      -5.8823      1.00000
    116      -5.8160      1.00000
    117      -5.6331      1.00000
    118      -5.5172      1.00000
    119      -5.4614      1.00000
    120      -5.3375      1.00000
    121      -5.2545      1.00000
    122      -5.2371      1.00000
    123      -5.1319      1.00000
    124      -5.0182      1.00000
    125      -4.9621      1.00000
    126      -4.9025      1.00000
    127      -4.8709      1.00000
    128      -4.8058      1.00000
    129      -4.7606      1.00000
    130      -4.6800      1.00000
    131      -4.6494      1.00000
    132      -4.5639      1.00000
    133      -4.4986      1.00000
    134      -4.4827      1.00000
    135      -4.4249      1.00000
    136      -4.2872      1.00000
    137      -4.1324      1.00000
    138      -3.9681      1.00000
    139      -3.8591      1.00000
    140      -3.8162      1.00000
    141      -3.6766      1.00000
    142      -3.5706      1.00000
    143      -3.5076      1.00000
    144      -3.4688      1.00000
    145      -3.3130      1.00000
    146      -3.2204      1.00000
    147      -3.1608      1.00000
    148      -3.0615      1.00000
    149      -3.0011      1.00000
    150       0.1424      0.00000
    151       0.2665      0.00000
    152       0.3201      0.00000
    153       0.3639      0.00000
    154       0.4822      0.00000
    155       0.5379      0.00000
    156       0.9527      0.00000
    157       1.3972      0.00000
    158       1.6289      0.00000
    159       1.7313      0.00000
    160       1.8322      0.00000
    161       1.9549      0.00000
    162       2.0823      0.00000
    163       2.1936      0.00000
    164       2.5902      0.00000
    165       2.8723      0.00000
    166       2.9901      0.00000
    167       3.1569      0.00000
    168       3.2755      0.00000
    169       3.3877      0.00000
    170       3.4547      0.00000
    171       3.5982      0.00000
    172       3.7309      0.00000
    173       3.8056      0.00000
    174       3.9899      0.00000
    175       4.1299      0.00000
    176       4.2485      0.00000
    177       4.2780      0.00000
    178       4.3389      0.00000
    179       4.4284      0.00000
    180       4.5212      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9962      1.00000
      2     -24.8171      1.00000
      3     -24.7332      1.00000
      4     -24.7211      1.00000
      5     -24.5380      1.00000
      6     -24.4353      1.00000
      7     -23.4521      1.00000
      8     -23.1068      1.00000
      9     -22.9497      1.00000
     10     -22.8909      1.00000
     11     -22.8491      1.00000
     12     -22.7851      1.00000
     13     -22.5954      1.00000
     14     -22.4173      1.00000
     15     -22.3762      1.00000
     16     -22.3656      1.00000
     17     -22.1810      1.00000
     18     -22.1239      1.00000
     19     -20.2959      1.00000
     20     -18.8755      1.00000
     21     -18.5555      1.00000
     22     -18.5126      1.00000
     23     -16.4826      1.00000
     24     -16.3533      1.00000
     25     -16.2079      1.00000
     26     -16.1527      1.00000
     27     -16.0345      1.00000
     28     -15.9911      1.00000
     29     -13.8675      1.00000
     30     -13.5070      1.00000
     31     -13.4239      1.00000
     32     -13.1959      1.00000
     33     -13.1634      1.00000
     34     -13.0472      1.00000
     35     -12.9883      1.00000
     36     -12.4204      1.00000
     37     -12.1885      1.00000
     38     -12.1480      1.00000
     39     -11.8290      1.00000
     40     -11.6791      1.00000
     41     -11.3568      1.00000
     42     -11.0331      1.00000
     43     -10.8168      1.00000
     44     -10.6962      1.00000
     45     -10.6271      1.00000
     46     -10.5087      1.00000
     47     -10.4221      1.00000
     48     -10.3313      1.00000
     49     -10.2605      1.00000
     50     -10.0127      1.00000
     51      -9.9103      1.00000
     52      -9.8827      1.00000
     53      -9.7764      1.00000
     54      -9.6405      1.00000
     55      -9.5278      1.00000
     56      -9.4781      1.00000
     57      -9.3634      1.00000
     58      -9.2727      1.00000
     59      -9.1432      1.00000
     60      -9.1120      1.00000
     61      -9.0679      1.00000
     62      -8.9199      1.00000
     63      -8.8210      1.00000
     64      -8.7702      1.00000
     65      -8.7065      1.00000
     66      -8.6423      1.00000
     67      -8.6006      1.00000
     68      -8.5284      1.00000
     69      -8.4668      1.00000
     70      -8.3947      1.00000
     71      -8.3662      1.00000
     72      -8.3272      1.00000
     73      -8.2737      1.00000
     74      -8.2441      1.00000
     75      -8.2172      1.00000
     76      -8.1765      1.00000
     77      -8.1324      1.00000
     78      -8.1172      1.00000
     79      -8.0621      1.00000
     80      -8.0468      1.00000
     81      -8.0114      1.00000
     82      -8.0036      1.00000
     83      -7.9587      1.00000
     84      -7.9225      1.00000
     85      -7.8998      1.00000
     86      -7.8656      1.00000
     87      -7.8402      1.00000
     88      -7.8180      1.00000
     89      -7.7710      1.00000
     90      -7.7530      1.00000
     91      -7.7211      1.00000
     92      -7.7014      1.00000
     93      -7.6664      1.00000
     94      -7.6484      1.00000
     95      -7.5960      1.00000
     96      -7.5553      1.00000
     97      -7.5048      1.00000
     98      -7.4269      1.00000
     99      -7.3458      1.00000
    100      -7.2065      1.00000
    101      -7.1043      1.00000
    102      -7.0502      1.00000
    103      -6.9011      1.00000
    104      -6.8697      1.00000
    105      -6.7725      1.00000
    106      -6.6758      1.00000
    107      -6.5773      1.00000
    108      -6.5377      1.00000
    109      -6.4593      1.00000
    110      -6.4216      1.00000
    111      -6.3529      1.00000
    112      -6.3328      1.00000
    113      -6.2430      1.00000
    114      -6.0977      1.00000
    115      -5.7877      1.00000
    116      -5.7132      1.00000
    117      -5.5885      1.00000
    118      -5.4704      1.00000
    119      -5.4420      1.00000
    120      -5.3149      1.00000
    121      -5.2577      1.00000
    122      -5.2023      1.00000
    123      -5.0927      1.00000
    124      -5.0366      1.00000
    125      -5.0114      1.00000
    126      -4.9608      1.00000
    127      -4.9180      1.00000
    128      -4.8439      1.00000
    129      -4.8055      1.00000
    130      -4.6877      1.00000
    131      -4.6348      1.00000
    132      -4.5726      1.00000
    133      -4.5240      1.00000
    134      -4.4184      1.00000
    135      -4.3555      1.00000
    136      -4.2644      1.00000
    137      -4.0817      1.00000
    138      -4.0056      1.00000
    139      -3.9520      1.00000
    140      -3.8865      1.00000
    141      -3.7503      1.00000
    142      -3.6777      1.00000
    143      -3.5648      1.00000
    144      -3.4305      1.00000
    145      -3.4065      1.00000
    146      -3.2218      1.00000
    147      -3.1723      1.00000
    148      -3.0960      1.00000
    149      -3.0632      1.00000
    150       0.1474      0.00000
    151       0.3095      0.00000
    152       0.3593      0.00000
    153       0.4207      0.00000
    154       0.5215      0.00000
    155       0.5495      0.00000
    156       1.1382      0.00000
    157       1.4074      0.00000
    158       1.5703      0.00000
    159       1.8953      0.00000
    160       1.9414      0.00000
    161       1.9985      0.00000
    162       2.2068      0.00000
    163       2.2530      0.00000
    164       2.7597      0.00000
    165       2.8691      0.00000
    166       2.9450      0.00000
    167       3.1697      0.00000
    168       3.3050      0.00000
    169       3.3807      0.00000
    170       3.4408      0.00000
    171       3.5271      0.00000
    172       3.6613      0.00000
    173       3.7695      0.00000
    174       3.8307      0.00000
    175       3.8789      0.00000
    176       4.0062      0.00000
    177       4.1349      0.00000
    178       4.3471      0.00000
    179       4.3862      0.00000
    180       4.5342      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9962      1.00000
      2     -24.8171      1.00000
      3     -24.7331      1.00000
      4     -24.7212      1.00000
      5     -24.5380      1.00000
      6     -24.4353      1.00000
      7     -23.4521      1.00000
      8     -23.1068      1.00000
      9     -22.9493      1.00000
     10     -22.8929      1.00000
     11     -22.8467      1.00000
     12     -22.7859      1.00000
     13     -22.5954      1.00000
     14     -22.4173      1.00000
     15     -22.3763      1.00000
     16     -22.3655      1.00000
     17     -22.1810      1.00000
     18     -22.1239      1.00000
     19     -20.2959      1.00000
     20     -18.8756      1.00000
     21     -18.5548      1.00000
     22     -18.5132      1.00000
     23     -16.4842      1.00000
     24     -16.3524      1.00000
     25     -16.1976      1.00000
     26     -16.1626      1.00000
     27     -16.0353      1.00000
     28     -15.9899      1.00000
     29     -13.8675      1.00000
     30     -13.5332      1.00000
     31     -13.3995      1.00000
     32     -13.1879      1.00000
     33     -13.1216      1.00000
     34     -13.0684      1.00000
     35     -13.0164      1.00000
     36     -12.4122      1.00000
     37     -12.1980      1.00000
     38     -12.1602      1.00000
     39     -11.8607      1.00000
     40     -11.5954      1.00000
     41     -11.3887      1.00000
     42     -11.0213      1.00000
     43     -10.8201      1.00000
     44     -10.7314      1.00000
     45     -10.6110      1.00000
     46     -10.5019      1.00000
     47     -10.4238      1.00000
     48     -10.3658      1.00000
     49     -10.2288      1.00000
     50      -9.9826      1.00000
     51      -9.9387      1.00000
     52      -9.8853      1.00000
     53      -9.7677      1.00000
     54      -9.6392      1.00000
     55      -9.5596      1.00000
     56      -9.4722      1.00000
     57      -9.3450      1.00000
     58      -9.2559      1.00000
     59      -9.1544      1.00000
     60      -9.1037      1.00000
     61      -9.0737      1.00000
     62      -8.9127      1.00000
     63      -8.8388      1.00000
     64      -8.7781      1.00000
     65      -8.6883      1.00000
     66      -8.6622      1.00000
     67      -8.5892      1.00000
     68      -8.5184      1.00000
     69      -8.4587      1.00000
     70      -8.4110      1.00000
     71      -8.3553      1.00000
     72      -8.3216      1.00000
     73      -8.3008      1.00000
     74      -8.2489      1.00000
     75      -8.2210      1.00000
     76      -8.1570      1.00000
     77      -8.1450      1.00000
     78      -8.1101      1.00000
     79      -8.0752      1.00000
     80      -8.0414      1.00000
     81      -8.0102      1.00000
     82      -7.9927      1.00000
     83      -7.9630      1.00000
     84      -7.9266      1.00000
     85      -7.8871      1.00000
     86      -7.8630      1.00000
     87      -7.8514      1.00000
     88      -7.7880      1.00000
     89      -7.7714      1.00000
     90      -7.7519      1.00000
     91      -7.7346      1.00000
     92      -7.6988      1.00000
     93      -7.6771      1.00000
     94      -7.6594      1.00000
     95      -7.5912      1.00000
     96      -7.5622      1.00000
     97      -7.4936      1.00000
     98      -7.4421      1.00000
     99      -7.3130      1.00000
    100      -7.2204      1.00000
    101      -7.1249      1.00000
    102      -7.0022      1.00000
    103      -6.9452      1.00000
    104      -6.8455      1.00000
    105      -6.7978      1.00000
    106      -6.6883      1.00000
    107      -6.5473      1.00000
    108      -6.5135      1.00000
    109      -6.4635      1.00000
    110      -6.4243      1.00000
    111      -6.3803      1.00000
    112      -6.3278      1.00000
    113      -6.2460      1.00000
    114      -6.1187      1.00000
    115      -5.7425      1.00000
    116      -5.6989      1.00000
    117      -5.5720      1.00000
    118      -5.5389      1.00000
    119      -5.4087      1.00000
    120      -5.3369      1.00000
    121      -5.2592      1.00000
    122      -5.1846      1.00000
    123      -5.1232      1.00000
    124      -5.0379      1.00000
    125      -4.9975      1.00000
    126      -4.9465      1.00000
    127      -4.9142      1.00000
    128      -4.8586      1.00000
    129      -4.8064      1.00000
    130      -4.6980      1.00000
    131      -4.6344      1.00000
    132      -4.5717      1.00000
    133      -4.5110      1.00000
    134      -4.4194      1.00000
    135      -4.3567      1.00000
    136      -4.2510      1.00000
    137      -4.0821      1.00000
    138      -4.0210      1.00000
    139      -3.9627      1.00000
    140      -3.8722      1.00000
    141      -3.7381      1.00000
    142      -3.6802      1.00000
    143      -3.5719      1.00000
    144      -3.4365      1.00000
    145      -3.4139      1.00000
    146      -3.1904      1.00000
    147      -3.1704      1.00000
    148      -3.1136      1.00000
    149      -3.0669      1.00000
    150       0.1420      0.00000
    151       0.3205      0.00000
    152       0.3488      0.00000
    153       0.4333      0.00000
    154       0.5227      0.00000
    155       0.5415      0.00000
    156       1.1404      0.00000
    157       1.3954      0.00000
    158       1.5809      0.00000
    159       1.8920      0.00000
    160       1.9513      0.00000
    161       1.9939      0.00000
    162       2.1972      0.00000
    163       2.2577      0.00000
    164       2.7703      0.00000
    165       2.8556      0.00000
    166       2.9352      0.00000
    167       3.2079      0.00000
    168       3.2495      0.00000
    169       3.3823      0.00000
    170       3.4773      0.00000
    171       3.5266      0.00000
    172       3.6517      0.00000
    173       3.7962      0.00000
    174       3.8391      0.00000
    175       3.9050      0.00000
    176       4.0163      0.00000
    177       4.1420      0.00000
    178       4.2907      0.00000
    179       4.4060      0.00000
    180       4.4719      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.0151      1.00000
      2     -24.8064      1.00000
      3     -24.7519      1.00000
      4     -24.7196      1.00000
      5     -24.5295      1.00000
      6     -24.4330      1.00000
      7     -23.4427      1.00000
      8     -23.0823      1.00000
      9     -22.9281      1.00000
     10     -22.8686      1.00000
     11     -22.8352      1.00000
     12     -22.7738      1.00000
     13     -22.6101      1.00000
     14     -22.4310      1.00000
     15     -22.3920      1.00000
     16     -22.3790      1.00000
     17     -22.1819      1.00000
     18     -22.1507      1.00000
     19     -20.2961      1.00000
     20     -18.8846      1.00000
     21     -18.5662      1.00000
     22     -18.5201      1.00000
     23     -16.5056      1.00000
     24     -16.3301      1.00000
     25     -16.2226      1.00000
     26     -16.1622      1.00000
     27     -16.0170      1.00000
     28     -15.9710      1.00000
     29     -13.8685      1.00000
     30     -13.5703      1.00000
     31     -13.2786      1.00000
     32     -13.2131      1.00000
     33     -13.1405      1.00000
     34     -13.0620      1.00000
     35     -12.9969      1.00000
     36     -12.4124      1.00000
     37     -12.1827      1.00000
     38     -12.1392      1.00000
     39     -11.9370      1.00000
     40     -11.5053      1.00000
     41     -11.4680      1.00000
     42     -11.0725      1.00000
     43     -10.9224      1.00000
     44     -10.7168      1.00000
     45     -10.5802      1.00000
     46     -10.5154      1.00000
     47     -10.3374      1.00000
     48     -10.2915      1.00000
     49     -10.1211      1.00000
     50     -10.0652      1.00000
     51      -9.9970      1.00000
     52      -9.8762      1.00000
     53      -9.7652      1.00000
     54      -9.6617      1.00000
     55      -9.5695      1.00000
     56      -9.4683      1.00000
     57      -9.4027      1.00000
     58      -9.3065      1.00000
     59      -9.2068      1.00000
     60      -9.0915      1.00000
     61      -8.9698      1.00000
     62      -8.8977      1.00000
     63      -8.8385      1.00000
     64      -8.7143      1.00000
     65      -8.6761      1.00000
     66      -8.6434      1.00000
     67      -8.5523      1.00000
     68      -8.5235      1.00000
     69      -8.4405      1.00000
     70      -8.4107      1.00000
     71      -8.3821      1.00000
     72      -8.3322      1.00000
     73      -8.2850      1.00000
     74      -8.2299      1.00000
     75      -8.2012      1.00000
     76      -8.1694      1.00000
     77      -8.1314      1.00000
     78      -8.1109      1.00000
     79      -8.0674      1.00000
     80      -8.0507      1.00000
     81      -8.0238      1.00000
     82      -7.9781      1.00000
     83      -7.9422      1.00000
     84      -7.9244      1.00000
     85      -7.8780      1.00000
     86      -7.8496      1.00000
     87      -7.8347      1.00000
     88      -7.7882      1.00000
     89      -7.7690      1.00000
     90      -7.7492      1.00000
     91      -7.7278      1.00000
     92      -7.6900      1.00000
     93      -7.6688      1.00000
     94      -7.6498      1.00000
     95      -7.5939      1.00000
     96      -7.5632      1.00000
     97      -7.5184      1.00000
     98      -7.4675      1.00000
     99      -7.4125      1.00000
    100      -7.3116      1.00000
    101      -7.1313      1.00000
    102      -7.0679      1.00000
    103      -6.9862      1.00000
    104      -6.9122      1.00000
    105      -6.8226      1.00000
    106      -6.7130      1.00000
    107      -6.6020      1.00000
    108      -6.4917      1.00000
    109      -6.4690      1.00000
    110      -6.3770      1.00000
    111      -6.3413      1.00000
    112      -6.3099      1.00000
    113      -6.2436      1.00000
    114      -5.9730      1.00000
    115      -5.9032      1.00000
    116      -5.7375      1.00000
    117      -5.6369      1.00000
    118      -5.5125      1.00000
    119      -5.4691      1.00000
    120      -5.3167      1.00000
    121      -5.2873      1.00000
    122      -5.2582      1.00000
    123      -5.1056      1.00000
    124      -5.0259      1.00000
    125      -4.9631      1.00000
    126      -4.9059      1.00000
    127      -4.8838      1.00000
    128      -4.8014      1.00000
    129      -4.7611      1.00000
    130      -4.6900      1.00000
    131      -4.6363      1.00000
    132      -4.5383      1.00000
    133      -4.5259      1.00000
    134      -4.4846      1.00000
    135      -4.4205      1.00000
    136      -4.2754      1.00000
    137      -4.1330      1.00000
    138      -3.9547      1.00000
    139      -3.8890      1.00000
    140      -3.7993      1.00000
    141      -3.6814      1.00000
    142      -3.5616      1.00000
    143      -3.5102      1.00000
    144      -3.4768      1.00000
    145      -3.3128      1.00000
    146      -3.2025      1.00000
    147      -3.1762      1.00000
    148      -3.0659      1.00000
    149      -2.9970      1.00000
    150       0.1415      0.00000
    151       0.2601      0.00000
    152       0.3100      0.00000
    153       0.3899      0.00000
    154       0.4895      0.00000
    155       0.5223      0.00000
    156       0.9543      0.00000
    157       1.4009      0.00000
    158       1.5986      0.00000
    159       1.7607      0.00000
    160       1.8331      0.00000
    161       1.9601      0.00000
    162       2.0597      0.00000
    163       2.2018      0.00000
    164       2.5995      0.00000
    165       2.8751      0.00000
    166       3.0193      0.00000
    167       3.1108      0.00000
    168       3.2576      0.00000
    169       3.3623      0.00000
    170       3.4932      0.00000
    171       3.6096      0.00000
    172       3.7414      0.00000
    173       3.8539      0.00000
    174       3.9903      0.00000
    175       4.1052      0.00000
    176       4.1812      0.00000
    177       4.2505      0.00000
    178       4.3261      0.00000
    179       4.4565      0.00000
    180       4.5361      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
-13.074   0.003  -0.015  -0.031  -0.003 -13.258   0.003  -0.014
  0.003 -13.064  -0.015  -0.000   0.033   0.003 -13.248  -0.014
 -0.015  -0.015 -13.031   0.003  -0.023  -0.014  -0.014 -13.217
 -0.031  -0.000   0.003 -13.013   0.017  -0.029  -0.000   0.003
 -0.003   0.033  -0.023   0.017 -13.078  -0.003   0.031  -0.022
-13.258   0.003  -0.014  -0.029  -0.003 -13.377   0.002  -0.013
  0.003 -13.248  -0.014  -0.000   0.031   0.002 -13.368  -0.013
 -0.014  -0.014 -13.217   0.003  -0.022  -0.013  -0.013 -13.339
 -0.029  -0.000   0.003 -13.201   0.016  -0.028  -0.000   0.003
 -0.003   0.031  -0.022   0.016 -13.262  -0.003   0.029  -0.020
  0.001   0.004  -0.002  -0.002  -0.002   0.001   0.003  -0.002
  0.002   0.005  -0.002  -0.003  -0.003   0.002   0.004  -0.002
  0.004  -0.004  -0.009  -0.001  -0.014   0.003  -0.004  -0.008
 -0.001   0.015  -0.004   0.002  -0.001  -0.001   0.014  -0.004
  0.016  -0.001  -0.003  -0.006   0.003   0.015  -0.001  -0.002
  0.004  -0.005  -0.010  -0.001  -0.016   0.004  -0.004  -0.009
 -0.001   0.017  -0.005   0.002  -0.001  -0.000   0.015  -0.005
  0.018  -0.001  -0.003  -0.006   0.003   0.016  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-13.141   0.012   0.007  -0.037  -0.012 -13.320   0.011   0.007
  0.012 -13.104  -0.018  -0.004   0.040   0.011 -13.285  -0.017
  0.007  -0.018 -13.087   0.015  -0.023   0.007  -0.017 -13.269
 -0.037  -0.004   0.015 -13.063   0.026  -0.034  -0.004   0.014
 -0.012   0.040  -0.023   0.026 -13.125  -0.011   0.038  -0.022
-13.320   0.011   0.007  -0.034  -0.011 -13.435   0.010   0.006
  0.011 -13.285  -0.017  -0.004   0.038   0.010 -13.402  -0.016
  0.007  -0.017 -13.269   0.014  -0.022   0.006  -0.016 -13.387
 -0.034  -0.004   0.014 -13.247   0.024  -0.032  -0.003   0.013
 -0.011   0.038  -0.022   0.024 -13.306  -0.011   0.036  -0.020
  0.005   0.005  -0.003  -0.006  -0.001   0.005   0.005  -0.003
  0.008   0.008  -0.004  -0.008  -0.001   0.008   0.007  -0.004
  0.002  -0.004  -0.008  -0.001  -0.014   0.002  -0.004  -0.007
 -0.001   0.015  -0.004   0.001  -0.001  -0.000   0.013  -0.004
  0.014  -0.001  -0.001  -0.005   0.001   0.013  -0.000  -0.001
  0.001  -0.004  -0.008  -0.000  -0.016   0.001  -0.004  -0.007
 -0.000   0.016  -0.005   0.000  -0.001  -0.000   0.015  -0.004
  0.015  -0.000  -0.001  -0.005   0.001   0.013  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  4.259  -1.142  -0.768  -0.918  -0.422  -2.244   1.116   0.778   0.889   0.359  -0.493   0.081   0.235  -0.244   0.364  -0.048
 -1.142   4.075   0.595  -0.463   0.322   1.117  -1.977  -0.581   0.406  -0.280   0.296  -0.073  -0.026   0.207  -0.231   0.000
 -0.768   0.595   3.500   0.174   0.056   0.777  -0.580  -1.470  -0.146  -0.037  -0.077   0.034   0.022   0.295  -0.230  -0.010
 -0.918  -0.463   0.174   6.147   1.055   0.889   0.406  -0.146  -4.010  -0.970   0.279  -0.054  -0.286  -0.230  -0.465   0.050
 -0.422   0.322   0.056   1.055   3.704   0.359  -0.280  -0.037  -0.968  -1.659  -0.571   0.160   0.167  -0.177  -0.092  -0.050
 -2.244   1.117   0.777   0.889   0.359   2.218  -1.087  -0.779  -0.862  -0.301   0.496  -0.105  -0.241   0.241  -0.368   0.056
  1.116  -1.977  -0.580   0.406  -0.280  -1.087   1.881   0.564  -0.351   0.243  -0.288   0.085   0.031  -0.212   0.230  -0.004
  0.778  -0.581  -1.470  -0.146  -0.037  -0.779   0.564   1.435   0.123   0.018   0.066  -0.038  -0.012  -0.280   0.228   0.005
  0.889   0.406  -0.146  -4.010  -0.968  -0.862  -0.351   0.123   3.871   0.888  -0.280   0.065   0.277   0.217   0.453  -0.056
  0.359  -0.280  -0.037  -0.970  -1.659  -0.301   0.243   0.018   0.888   1.612   0.565  -0.180  -0.153   0.175   0.084   0.046
 -0.493   0.296  -0.077   0.279  -0.571   0.496  -0.288   0.066  -0.280   0.565   2.490  -0.731  -0.148   0.057  -0.039   0.040
  0.081  -0.073   0.034  -0.054   0.160  -0.105   0.085  -0.038   0.065  -0.180  -0.731   0.249   0.032  -0.015   0.003  -0.012
  0.235  -0.026   0.022  -0.286   0.167  -0.241   0.031  -0.012   0.277  -0.153  -0.148   0.032   0.285  -0.039   0.061  -0.065
 -0.244   0.207   0.295  -0.230  -0.177   0.241  -0.212  -0.280   0.217   0.175   0.057  -0.015  -0.039   0.386  -0.030   0.011
  0.364  -0.231  -0.230  -0.465  -0.092  -0.368   0.230   0.228   0.453   0.084  -0.039   0.003   0.061  -0.030   0.442  -0.014
 -0.048   0.000  -0.010   0.050  -0.050   0.056  -0.004   0.005  -0.056   0.046   0.040  -0.012  -0.065   0.011  -0.014   0.017
  0.046  -0.031  -0.055   0.058   0.042  -0.052   0.042   0.060  -0.059  -0.046  -0.017   0.006   0.011  -0.094   0.008  -0.004
 -0.064   0.045   0.050   0.089   0.016   0.081  -0.051  -0.057  -0.100  -0.015   0.009  -0.003  -0.014   0.008  -0.106   0.005
 total augmentation occupancy for first ion, spin component:           2
 -0.415   0.130   0.271  -0.078  -0.132   0.325  -0.104  -0.215   0.064   0.109   0.015  -0.014  -0.035   0.009  -0.037   0.006
  0.130  -0.065  -0.062  -0.041   0.121  -0.104   0.043   0.052   0.031  -0.102  -0.012   0.003   0.008  -0.005   0.022  -0.002
  0.271  -0.062  -0.256   0.157  -0.011  -0.216   0.052   0.196  -0.127   0.010   0.000   0.008   0.027   0.003   0.013  -0.004
 -0.078  -0.041   0.157  -0.197   0.134   0.063   0.031  -0.126   0.149  -0.108   0.003   0.011  -0.012  -0.009   0.001   0.001
 -0.132   0.121  -0.011   0.134  -0.148   0.109  -0.101   0.010  -0.107   0.108   0.022  -0.005  -0.019   0.020  -0.021   0.002
  0.325  -0.104  -0.216   0.063   0.109  -0.248   0.082   0.169  -0.052  -0.090  -0.010   0.013   0.026  -0.007   0.029  -0.006
 -0.104   0.043   0.052   0.031  -0.101   0.082  -0.023  -0.044  -0.022   0.085   0.009  -0.003  -0.006   0.003  -0.018   0.001
 -0.215   0.052   0.196  -0.126   0.010   0.169  -0.044  -0.145   0.101  -0.009  -0.003  -0.007  -0.021  -0.002  -0.009   0.004
  0.064   0.031  -0.127   0.149  -0.107  -0.052  -0.022   0.101  -0.107   0.085  -0.006  -0.010   0.009   0.005   0.001  -0.000
  0.109  -0.102   0.010  -0.108   0.108  -0.090   0.085  -0.009   0.085  -0.072  -0.018   0.005   0.017  -0.016   0.016  -0.002
  0.015  -0.012   0.000   0.003   0.022  -0.010   0.009  -0.003  -0.006  -0.018   0.020   0.004  -0.002   0.001  -0.004  -0.001
 -0.014   0.003   0.008   0.011  -0.005   0.013  -0.003  -0.007  -0.010   0.005   0.004  -0.001  -0.003   0.002  -0.005   0.001
 -0.035   0.008   0.027  -0.012  -0.019   0.026  -0.006  -0.021   0.009   0.017  -0.002  -0.003  -0.000   0.001  -0.003   0.001
  0.009  -0.005   0.003  -0.009   0.020  -0.007   0.003  -0.002   0.005  -0.016   0.001   0.002   0.001   0.001   0.001  -0.000
 -0.037   0.022   0.013   0.001  -0.021   0.029  -0.018  -0.009   0.001   0.016  -0.004  -0.005  -0.003   0.001  -0.000   0.001
  0.006  -0.002  -0.004   0.001   0.002  -0.006   0.001   0.004  -0.000  -0.002  -0.001   0.001   0.001  -0.000   0.001  -0.000
 -0.001   0.002  -0.001   0.003  -0.003   0.001  -0.001   0.001  -0.003   0.003   0.001  -0.001  -0.000   0.000  -0.001   0.000
  0.007  -0.003  -0.003  -0.003   0.004  -0.007   0.003   0.003   0.003  -0.004  -0.002   0.001   0.001  -0.001   0.002  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.409   0.408   9.874  10.691
  2        0.399   0.406   9.904  10.710
  3        0.396   0.394   9.899  10.689
  4        0.395   0.384   9.898  10.677
  5        0.395   0.390   9.900  10.684
  6        0.398   0.396   9.901  10.694
  7        0.638   0.047   0.000   0.685
  8        0.638   0.047   0.000   0.685
  9        0.637   0.047   0.000   0.684
 10        0.639   0.050   0.000   0.688
 11        0.639   0.050   0.000   0.688
 12        0.637   0.050   0.000   0.686
 13        0.626   0.045   0.000   0.671
 14        0.642   0.043   0.000   0.685
 15        0.640   0.044   0.000   0.684
 16        0.640   0.044   0.000   0.683
 17        0.856   1.701   0.000   2.557
 18        0.855   1.696   0.000   2.551
 19        0.860   1.700   0.000   2.560
 20        0.855   1.704   0.000   2.559
 21        0.855   1.699   0.000   2.554
 22        0.854   1.696   0.000   2.550
 23        0.869   1.795   0.000   2.664
 24        0.871   1.792   0.000   2.663
 25        0.872   1.780   0.000   2.652
 26        0.859   1.804   0.000   2.663
 27        0.860   1.802   0.000   2.662
 28        0.864   1.791   0.000   2.656
 29        0.862   1.781   0.000   2.643
 30        0.860   1.808   0.000   2.668
 31        0.858   1.806   0.000   2.664
 32        0.861   1.689   0.000   2.550
 33        0.862   1.693   0.000   2.554
 34        0.863   1.704   0.000   2.567
 35        0.862   1.696   0.000   2.557
 36        0.862   1.693   0.000   2.555
 37        0.862   1.691   0.000   2.553
 38        0.880   1.767   0.000   2.647
 39        0.881   1.769   0.000   2.650
 40        0.881   1.773   0.000   2.654
 41        0.842   1.802   0.000   2.644
 42        1.552   3.565   0.000   5.117
 43        1.550   3.566   0.000   5.116
 44        1.570   3.507   0.000   5.078
 45        1.551   3.568   0.000   5.118
 46        1.549   3.562   0.000   5.111
 47        1.548   3.561   0.000   5.109
 48        1.567   3.582   0.000   5.148
 49        1.567   3.597   0.000   5.164
 50        1.564   3.605   0.000   5.169
 51        1.566   3.598   0.000   5.164
 52        1.564   3.601   0.000   5.165
 53        1.564   3.601   0.000   5.165
 54        1.569   3.568   0.000   5.137
 55        1.569   3.566   0.000   5.135
 56        1.572   3.576   0.000   5.148
 57        1.571   3.561   0.000   5.132
 58        1.569   3.568   0.000   5.136
 59        1.569   3.566   0.000   5.135
 60        1.603   3.133   0.000   4.735
------------------------------------------------
tot       60.064 113.922  59.376 233.363
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.013   0.004  -0.049  -0.033
  2        0.001   0.001  -0.002  -0.001
  3        0.000  -0.000  -0.003  -0.003
  4        0.000  -0.000  -0.000  -0.000
  5        0.000   0.000  -0.001  -0.000
  6        0.000   0.000  -0.001  -0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.002  -0.001   0.000   0.001
 10       -0.000  -0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.004  -0.003   0.000  -0.007
 14        0.000  -0.000   0.000  -0.000
 15       -0.000  -0.000   0.000  -0.001
 16       -0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.001
 19        0.001  -0.006   0.000  -0.005
 20        0.001   0.012   0.000   0.014
 21        0.000   0.001   0.000   0.001
 22        0.000   0.000   0.000   0.000
 23       -0.000  -0.001   0.000  -0.001
 24       -0.001  -0.010   0.000  -0.011
 25       -0.003  -0.050   0.000  -0.053
 26       -0.000  -0.002   0.000  -0.002
 27       -0.000  -0.003   0.000  -0.003
 28       -0.003  -0.050   0.000  -0.052
 29       -0.004  -0.068   0.000  -0.072
 30       -0.000  -0.006   0.000  -0.007
 31       -0.000  -0.003   0.000  -0.003
 32        0.000   0.000   0.000   0.000
 33        0.000   0.001   0.000   0.002
 34        0.001   0.002   0.000   0.003
 35        0.001   0.002   0.000   0.003
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000  -0.000   0.000  -0.000
 40        0.002   0.014   0.000   0.015
 41       -0.002  -0.022   0.000  -0.024
 42       -0.000  -0.005   0.000  -0.005
 43       -0.001  -0.025   0.000  -0.026
 44       -0.004  -0.183   0.000  -0.187
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.001   0.000  -0.001
 48       -0.000  -0.005   0.000  -0.006
 49        0.000  -0.011   0.000  -0.011
 50       -0.000  -0.009   0.000  -0.009
 51       -0.000  -0.011   0.000  -0.011
 52       -0.000  -0.001   0.000  -0.001
 53       -0.000  -0.001   0.000  -0.001
 54       -0.000  -0.003   0.000  -0.004
 55       -0.000  -0.003   0.000  -0.003
 56        0.000  -0.007   0.000  -0.007
 57       -0.000  -0.015   0.000  -0.016
 58       -0.000  -0.002   0.000  -0.002
 59       -0.000  -0.001   0.000  -0.001
 60       -0.013  -0.984   0.000  -0.997
------------------------------------------------
tot       -0.013  -1.457  -0.056  -1.525
 
    FORLOC:  cpu time    0.0179: real time    0.0179
    FORNL :  cpu time    3.9917: real time    3.9944
    STRESS:  cpu time    5.7154: real time    5.7197
    FORCOR:  cpu time    0.1638: real time    0.1653
    OFIELD:  cpu time    0.0007: real time    0.0017

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

         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)   -4.53654

 E6    (eV) :    -3.1103
 E8    (eV) :    -1.4262
 % E8        : 31.44
    FORVDW:  cpu time    0.2770: real time    0.4506

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   391.43857   391.43857   391.43857
  Ewald   26105.28417 -4615.36205 -5694.93171   292.30817  1520.61705  -190.21135
  Hartree 31066.71609  3055.07934  2083.34507   180.28858  1498.52890  -142.20334
  E(xc)   -1407.43648 -1414.17205 -1414.64633     0.52799    -0.27694    -0.09644
  Local  -60240.81360 -1591.83390   445.74900  -466.65365 -3015.35994   328.95586
  n-local  -791.38746  -771.84831  -773.94764    -0.23078     1.59648    -0.72604
  augment   350.92622   349.89275   350.81014    -0.34897    -1.15719     0.54335
  Kinetic  4530.84685  4600.70314  4616.83042    -5.49158    -3.43038     4.76055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.98631    -2.96485    -2.98446     0.00303    -0.00646     0.03301
  -------------------------------------------------------------------------------------
  Total       1.58805     0.93263     1.66306     0.40278     0.51154     1.05560
  in kB       1.90183     1.11691     1.99166     0.48236     0.61261     1.26418
  external pressure =        1.67 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
 -----------------------------------------------------------------------------------------------
   -.554E+02 0.478E+03 -.383E+03   0.543E+02 -.482E+03 0.385E+03   0.121E+01 0.417E+01 -.117E+01
   0.595E+02 -.747E+03 -.232E+03   -.570E+02 0.746E+03 0.230E+03   -.246E+01 0.940E+00 0.172E+01
   0.818E+02 0.866E+01 0.746E+03   -.794E+02 -.834E+01 -.744E+03   -.238E+01 -.303E+00 -.191E+01
   0.567E+02 0.137E+03 -.697E+03   -.544E+02 -.137E+03 0.695E+03   -.229E+01 0.760E-01 0.147E+01
   0.574E+02 0.610E+03 0.459E+03   -.555E+02 -.608E+03 -.457E+03   -.200E+01 -.169E+01 -.166E+01
   0.617E+02 -.650E+03 0.301E+03   -.593E+02 0.649E+03 -.299E+03   -.243E+01 0.113E+01 -.137E+01
   -.580E+02 0.210E+02 0.384E+02   0.636E+02 -.219E+02 -.400E+02   -.551E+01 0.899E+00 0.159E+01
   -.543E+02 0.196E+02 -.247E+02   0.598E+02 -.205E+02 0.264E+02   -.552E+01 0.881E+00 -.168E+01
   -.592E+02 -.469E+02 -.318E+01   0.648E+02 0.487E+02 0.321E+01   -.558E+01 -.177E+01 -.257E-01
   0.534E+02 -.284E+02 -.479E+02   -.591E+02 0.293E+02 0.495E+02   0.574E+01 -.883E+00 -.163E+01
   0.541E+02 -.318E+02 0.610E+02   -.598E+02 0.326E+02 -.626E+02   0.577E+01 -.872E+00 0.156E+01
   0.531E+02 0.537E+02 -.687E+01   -.589E+02 -.557E+02 0.676E+01   0.573E+01 0.195E+01 0.118E+00
   -.856E+01 0.413E+02 -.598E+02   0.107E+02 -.367E+02 0.619E+02   -.209E+01 -.459E+01 -.209E+01
   -.205E+02 0.508E+02 -.275E+02   0.235E+02 -.526E+02 0.233E+02   -.306E+01 0.171E+01 0.422E+01
   0.453E+02 0.395E+02 -.384E+02   -.504E+02 -.385E+02 0.368E+02   0.514E+01 -.106E+01 0.164E+01
   0.254E+01 0.757E+02 -.905E+02   -.263E+01 -.796E+02 0.944E+02   0.984E-01 0.383E+01 -.398E+01
   0.205E+01 -.169E+03 0.672E+02   -.444E+01 0.174E+03 -.685E+02   0.238E+01 -.497E+01 0.141E+01
   -.101E+02 0.109E+03 0.165E+03   0.756E+01 -.113E+03 -.168E+03   0.255E+01 0.376E+01 0.369E+01
   0.991E+01 -.336E+02 -.206E+03   -.124E+02 0.320E+02 0.211E+03   0.244E+01 0.160E+01 -.472E+01
   0.271E+01 0.169E+02 0.159E+03   -.468E+01 -.178E+02 -.164E+03   0.197E+01 0.935E+00 0.493E+01
   -.523E+01 -.156E+03 -.204E+02   0.293E+01 0.161E+03 0.218E+02   0.230E+01 -.509E+01 -.143E+01
   -.307E+00 0.139E+03 -.101E+03   -.200E+01 -.143E+03 0.105E+03   0.230E+01 0.394E+01 -.361E+01
   -.112E+03 0.235E+02 0.439E+02   0.114E+03 -.238E+02 -.444E+02   -.193E+01 0.378E+00 0.516E+00
   -.113E+03 0.153E+02 0.618E+01   0.115E+03 -.156E+02 -.552E+01   -.201E+01 0.287E+00 -.680E+00
   -.114E+03 -.677E+02 -.184E+02   0.116E+03 0.679E+02 0.184E+02   -.223E+01 -.203E+00 -.161E-01
   0.131E+02 -.153E+03 -.274E+02   -.124E+02 0.153E+03 0.275E+02   -.640E+00 -.580E+00 -.114E+00
   0.611E+01 0.158E+02 0.204E+03   -.562E+01 -.158E+02 -.204E+03   -.477E+00 0.294E-01 0.493E+00
   0.306E+02 0.474E+02 -.142E+03   -.302E+02 -.476E+02 0.142E+03   -.335E+00 0.268E+00 -.466E-01
   0.168E+02 0.896E+02 0.967E+02   -.160E+02 -.899E+02 -.973E+02   -.784E+00 0.321E+00 0.589E+00
   0.665E+01 -.149E+03 0.766E+02   -.584E+01 0.150E+03 -.766E+02   -.809E+00 -.897E+00 0.105E-01
   0.138E+02 0.561E+02 -.137E+03   -.130E+02 -.565E+02 0.138E+03   -.801E+00 0.446E+00 -.764E+00
   -.532E+02 -.285E+03 -.146E+01   0.564E+02 0.290E+03 -.145E+01   -.326E+01 -.422E+01 0.292E+01
   -.386E+02 0.961E+02 0.290E+03   0.415E+02 -.101E+03 -.292E+03   -.290E+01 0.461E+01 0.217E+01
   -.254E+02 0.800E+02 -.250E+03   0.282E+02 -.798E+02 0.255E+03   -.276E+01 -.165E+00 -.502E+01
   -.447E+02 0.130E+03 0.231E+03   0.478E+02 -.130E+03 -.236E+03   -.312E+01 -.373E-02 0.515E+01
   -.457E+02 -.264E+03 0.295E+02   0.491E+02 0.269E+03 -.268E+02   -.338E+01 -.491E+01 -.273E+01
   -.415E+02 0.152E+03 -.223E+03   0.449E+02 -.157E+03 0.226E+03   -.335E+01 0.488E+01 -.280E+01
   0.884E+02 -.691E+02 -.116E+03   -.906E+02 0.694E+02 0.116E+03   0.225E+01 -.348E+00 -.902E+00
   0.847E+02 -.839E+02 0.177E+03   -.870E+02 0.845E+02 -.178E+03   0.232E+01 -.566E+00 0.619E+00
   0.945E+02 0.119E+03 -.295E+02   -.970E+02 -.120E+03 0.292E+02   0.253E+01 0.117E+01 0.342E+00
   0.167E+02 0.204E+03 -.216E+03   -.165E+02 -.203E+03 0.216E+03   -.159E+00 -.427E+00 -.331E+00
   -.632E+02 -.273E+03 0.271E+03   0.824E+02 0.247E+03 -.271E+03   -.192E+02 0.264E+02 -.595E+00
   -.943E+02 0.285E+03 0.159E+03   0.114E+03 -.271E+03 -.138E+03   -.194E+02 -.138E+02 -.207E+02
   -.113E+03 -.259E+03 -.337E+03   0.137E+03 0.274E+03 0.311E+03   -.242E+02 -.147E+02 0.264E+02
   -.657E+02 -.835E+02 0.335E+03   0.839E+02 0.947E+02 -.310E+03   -.182E+02 -.113E+02 -.245E+02
   -.677E+02 -.235E+03 -.219E+03   0.858E+02 0.209E+03 0.220E+03   -.181E+02 0.255E+02 -.303E+00
   -.750E+02 0.361E+03 -.847E+02   0.939E+02 -.348E+03 0.640E+02   -.189E+02 -.131E+02 0.208E+02
   -.236E+02 -.231E+03 -.365E+02   0.344E+02 0.197E+03 0.450E+02   -.108E+02 0.341E+02 -.847E+01
   -.649E+02 -.271E+02 0.303E+03   0.855E+02 0.496E+02 -.282E+03   -.205E+02 -.225E+02 -.214E+02
   0.597E+01 0.340E+02 -.183E+03   0.790E+01 -.241E+02 0.153E+03   -.139E+02 -.985E+01 0.298E+02
   -.146E+02 0.878E+02 0.198E+03   0.269E+02 -.755E+02 -.168E+03   -.123E+02 -.123E+02 -.306E+02
   -.181E+02 -.195E+03 -.211E+01   0.303E+02 0.163E+03 -.107E+01   -.122E+02 0.316E+02 0.318E+01
   -.145E+02 0.147E+03 -.155E+03   0.272E+02 -.128E+03 0.130E+03   -.128E+02 -.190E+02 0.252E+02
   0.663E+02 -.588E+03 -.211E+03   -.987E+02 0.613E+03 0.223E+03   0.324E+02 -.256E+02 -.129E+02
   0.951E+02 0.886E+02 0.607E+03   -.131E+03 -.933E+02 -.631E+03   0.355E+02 0.465E+01 0.239E+02
   0.600E+02 0.365E+03 -.404E+03   -.959E+02 -.387E+03 0.418E+03   0.359E+02 0.226E+02 -.134E+02
   0.763E+02 0.444E+03 0.369E+03   -.111E+03 -.467E+03 -.384E+03   0.342E+02 0.233E+02 0.151E+02
   0.738E+02 -.554E+03 0.248E+03   -.107E+03 0.578E+03 -.262E+03   0.329E+02 -.246E+02 0.139E+02
   0.753E+02 0.130E+03 -.566E+03   -.109E+03 -.132E+03 0.593E+03   0.334E+02 0.108E+01 -.278E+02
   0.111E+03 0.594E+03 -.331E+03   -.123E+03 -.601E+03 0.338E+03   0.120E+02 0.702E+01 -.628E+01
 -----------------------------------------------------------------------------------------------
   0.206E+01 -.141E+02 0.122E+02   0.554E-12 -.114E-12 0.171E-12   -.206E+01 0.141E+02 -.122E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.46855     -1.09406      9.46330         0.016923      0.009109     -0.007166
      3.16482      1.04538      8.99957         0.002341      0.002968      0.003765
      0.82935     -0.23196      7.65642         0.003345     -0.000607     -0.004003
      3.10317      7.29812      5.48968         0.001751      0.000543      0.006192
      0.85718      6.67833      3.64950        -0.002767     -0.001004      0.002674
     -1.41616      8.58343      4.07126         0.001348      0.000664      0.002753
      2.79902      3.60371      6.27523         0.013878     -0.001907     -0.005033
      0.51569     -3.91241      6.78995         0.019180     -0.000811      0.002562
      0.57730      7.86528      0.06803         0.015767      0.007728      0.005575
     -1.91352      4.31848      7.58595        -0.013862      0.000750      0.008107
      0.34029     11.90261      5.46929        -0.012756      0.012110     -0.010642
      0.38109     -1.16296     13.04487        -0.019954     -0.002802     -0.000166
      3.17717     -3.90070      9.43466         0.000831     -0.005126     -0.004068
      1.08904      9.90662      8.17728        -0.004211      0.004580      0.001769
      1.72255     -4.61842      8.68734         0.004973     -0.013131     -0.003716
      2.72596     -5.59194      9.80752         0.002460     -0.003343     -0.013076
      1.11684      2.77547      7.32895        -0.003073      0.000069      0.000626
     -1.16767     -2.58492      6.93080        -0.002226     -0.004348     -0.006352
      3.41173     -0.10830     11.86818         0.003544      0.002835      0.010322
     -1.12441      7.35102      1.28343         0.002294      0.000957     -0.003722
      3.36639     10.33540      5.73480         0.000602     -0.003256     -0.006073
      1.10751      4.91775      6.10352         0.003981     -0.005570      0.001460
      1.76491      3.77160      6.57338        -0.013416      0.011246      0.000226
     -2.77752     11.33409      6.47653        -0.012427      0.003481     -0.006755
     -0.46022      7.53530      0.06105        -0.026942     -0.007387      0.000353
     -0.24848      2.99078      7.71812         0.002178     -0.007209      0.005814
      4.25947     -2.36545      6.53352         0.001782      0.001098      0.002226
      2.03705     -0.56340     11.85448         0.000793      0.006238     -0.014898
      4.29078      6.92820      1.24069        -0.005658      0.006504      0.011057
      2.00074     10.56551      5.35342        -0.002183      0.003670     -0.000829
     -0.26466      5.11535      6.49126        -0.003698      0.005743     -0.001610
     -1.08477      2.02332      8.44703         0.004667      0.003943     -0.001443
      3.40866     -1.26010      7.00746         0.010242     -0.001627     -0.004283
      1.21549     -0.71260     10.64179         0.006255      0.002573      0.007810
      3.42228      6.79446      2.42330         0.001502      0.000349     -0.008268
      1.14843      9.58888      4.68235         0.004086      0.002497      0.004426
     -1.12167      6.19694      6.00835         0.002838     -0.004978      0.004329
     -0.87586      4.16057      7.30189         0.019366     -0.008497      0.002606
      1.38061     11.75129      5.74684         0.020340     -0.007552     -0.001372
      3.67773      6.71908      0.00069         0.012299      0.008720      0.009659
      2.74557     -4.82752      9.02214        -0.001729     -0.004046     -0.005266
      1.76635      1.64424      7.61013         0.009624     -0.008494     -0.000327
     -0.51627     -1.77526      7.77395         0.005825      0.001438      0.001427
     -2.74007      0.27671     10.78771         0.000354      0.004673     -0.008280
     -0.49001      7.61573      2.42620        -0.008627     -0.004957      0.008728
     -2.77935      9.18936      5.46541        -0.000324     -0.008585     -0.001088
      1.75900      5.75286      5.27248         0.001374      0.001107     -0.003867
     -0.67549      0.81461      8.62657         0.000733     -0.010530      0.003676
      3.91314     -0.44870      7.86592         0.006555      0.005537      0.001695
      1.67326     -0.25886      9.52597         0.002659      0.001622     -0.005844
      3.83442      7.28363      3.54099        -0.005498     -0.002749      0.010624
      1.56372      8.36859      4.58251        -0.007451     -0.004728      0.001501
     -0.70052      6.91893      5.02138        -0.003667      0.002158     -0.001546
     -2.23668      2.41573      8.85188        -0.007787     -0.001296      0.003005
      2.20712     -1.16768      6.57479        -0.003736      0.008613     -0.010312
      0.07512     -1.25000     10.74372        -0.006614     -0.008081     -0.005450
      2.27414      6.24981      2.30173        -0.016304      0.000794      0.000234
     -0.00286      9.94461      4.25100        -0.009778      0.001637      0.000952
     -2.27561      6.38242      6.52887        -0.008463     -0.004211      0.003785
      3.92482     -2.17094     10.23461        -0.003539      0.010876      0.015517
 -----------------------------------------------------------------------------------
    total drift:                                0.002176     -0.002440     -0.000584


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -404.28220195 eV

  energy  without entropy=     -404.28220195  energy(sigma->0) =     -404.28220195
 


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


    POTLOK:  cpu time    0.2577: real time    0.2587


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


 stress matrix after NEB project (eV)
      1.58805      0.40278      1.05560
      0.40278      0.93263      0.51154
      1.05560      0.51154      1.66306
  FORCES: max atom, RMS     0.027939    0.012470
  FORCE total and by dimension    0.096593    0.026942
  Stress total and by dimension    3.038724    1.663059
 writing wavefunctions
     LOOP+:  cpu time   46.3562: real time   46.6748
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.409   0.408   9.874  10.691
  2        0.399   0.406   9.904  10.710
  3        0.396   0.394   9.899  10.689
  4        0.395   0.384   9.898  10.677
  5        0.395   0.390   9.900  10.684
  6        0.398   0.396   9.901  10.694
  7        0.638   0.047   0.000   0.685
  8        0.638   0.047   0.000   0.685
  9        0.637   0.047   0.000   0.684
 10        0.639   0.050   0.000   0.688
 11        0.639   0.050   0.000   0.688
 12        0.637   0.050   0.000   0.686
 13        0.626   0.045   0.000   0.671
 14        0.642   0.043   0.000   0.685
 15        0.640   0.044   0.000   0.684
 16        0.640   0.044   0.000   0.683
 17        0.856   1.701   0.000   2.557
 18        0.855   1.696   0.000   2.551
 19        0.860   1.700   0.000   2.560
 20        0.855   1.704   0.000   2.559
 21        0.855   1.699   0.000   2.554
 22        0.854   1.696   0.000   2.550
 23        0.869   1.795   0.000   2.664
 24        0.871   1.792   0.000   2.663
 25        0.872   1.780   0.000   2.652
 26        0.859   1.804   0.000   2.663
 27        0.860   1.802   0.000   2.662
 28        0.864   1.791   0.000   2.656
 29        0.862   1.781   0.000   2.643
 30        0.860   1.808   0.000   2.668
 31        0.858   1.806   0.000   2.664
 32        0.861   1.689   0.000   2.550
 33        0.862   1.693   0.000   2.554
 34        0.863   1.704   0.000   2.567
 35        0.862   1.696   0.000   2.557
 36        0.862   1.693   0.000   2.555
 37        0.862   1.691   0.000   2.553
 38        0.880   1.767   0.000   2.647
 39        0.881   1.769   0.000   2.650
 40        0.881   1.773   0.000   2.654
 41        0.842   1.802   0.000   2.644
 42        1.552   3.565   0.000   5.117
 43        1.550   3.566   0.000   5.116
 44        1.570   3.507   0.000   5.078
 45        1.551   3.568   0.000   5.118
 46        1.549   3.562   0.000   5.111
 47        1.548   3.561   0.000   5.109
 48        1.567   3.582   0.000   5.148
 49        1.567   3.597   0.000   5.164
 50        1.564   3.605   0.000   5.169
 51        1.566   3.598   0.000   5.164
 52        1.564   3.601   0.000   5.165
 53        1.564   3.601   0.000   5.165
 54        1.569   3.568   0.000   5.137
 55        1.569   3.566   0.000   5.135
 56        1.572   3.576   0.000   5.148
 57        1.571   3.561   0.000   5.132
 58        1.569   3.568   0.000   5.136
 59        1.569   3.566   0.000   5.135
 60        1.603   3.133   0.000   4.735
------------------------------------------------
tot       60.064 113.922  59.376 233.363
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.013   0.004  -0.049  -0.033
  2        0.001   0.001  -0.002  -0.001
  3        0.000  -0.000  -0.003  -0.003
  4        0.000  -0.000  -0.000  -0.000
  5        0.000   0.000  -0.001  -0.000
  6        0.000   0.000  -0.001  -0.000
  7        0.000  -0.000   0.000   0.000
  8        0.000  -0.000   0.000   0.000
  9        0.002  -0.001   0.000   0.001
 10       -0.000  -0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000  -0.000
 13       -0.004  -0.003   0.000  -0.007
 14        0.000  -0.000   0.000  -0.000
 15       -0.000  -0.000   0.000  -0.001
 16       -0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.001
 19        0.001  -0.006   0.000  -0.005
 20        0.001   0.012   0.000   0.014
 21        0.000   0.001   0.000   0.001
 22        0.000   0.000   0.000   0.000
 23       -0.000  -0.001   0.000  -0.001
 24       -0.001  -0.010   0.000  -0.011
 25       -0.003  -0.050   0.000  -0.053
 26       -0.000  -0.002   0.000  -0.002
 27       -0.000  -0.003   0.000  -0.003
 28       -0.003  -0.050   0.000  -0.052
 29       -0.004  -0.068   0.000  -0.072
 30       -0.000  -0.006   0.000  -0.007
 31       -0.000  -0.003   0.000  -0.003
 32        0.000   0.000   0.000   0.000
 33        0.000   0.001   0.000   0.002
 34        0.001   0.002   0.000   0.003
 35        0.001   0.002   0.000   0.003
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000  -0.000   0.000  -0.000
 40        0.002   0.014   0.000   0.015
 41       -0.002  -0.022   0.000  -0.024
 42       -0.000  -0.005   0.000  -0.005
 43       -0.001  -0.025   0.000  -0.026
 44       -0.004  -0.183   0.000  -0.187
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.001   0.000  -0.001
 48       -0.000  -0.005   0.000  -0.006
 49        0.000  -0.011   0.000  -0.011
 50       -0.000  -0.009   0.000  -0.009
 51       -0.000  -0.011   0.000  -0.011
 52       -0.000  -0.001   0.000  -0.001
 53       -0.000  -0.001   0.000  -0.001
 54       -0.000  -0.003   0.000  -0.004
 55       -0.000  -0.003   0.000  -0.003
 56        0.000  -0.007   0.000  -0.007
 57       -0.000  -0.015   0.000  -0.016
 58       -0.000  -0.002   0.000  -0.002
 59       -0.000  -0.001   0.000  -0.001
 60       -0.013  -0.984   0.000  -0.997
------------------------------------------------
tot       -0.013  -1.457  -0.056  -1.525
 

 total amount of memory used by VASP on root node   109608. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20111. kBytes
   fftplans  :       4508. kBytes
   grid      :      12503. kBytes
   one-center:        186. kBytes
   wavefun   :      42300. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       92.695
                            User time (sec):       90.987
                          System time (sec):        1.709
                         Elapsed time (sec):       95.273
  
                   Maximum memory used (kb):      260656.
                   Average memory used (kb):           0.
  
                          Minor page faults:        60009
                          Major page faults:            6
                 Voluntary context switches:        30109
