 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.07.22  20:22:24
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ni  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ni  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.107  0.288  0.722-  55 1.71  51 2.01  44 2.03  38 2.03  39 2.16  43 2.22   2 2.98   3 3.06

   2  0.830  0.415  0.697-  49 1.94  45 1.98  44 1.98  39 2.01  37 2.09   3 2.92   1 2.98
   3  0.409  0.285  0.589-  45 1.97  43 1.97  50 1.98  37 2.01  38 2.05   2 2.92   1 3.06
   4  0.825  0.697  0.415-  54 1.96  47 1.98  46 1.98  41 2.02  42 2.08   5 2.89   6 2.90
   5  0.412  0.586  0.283-  52 1.96  48 1.98  47 1.98  42 2.01  40 2.08   4 2.89   6 2.90
   6  0.129  0.718  0.305-  53 1.95  46 1.98  48 1.98  40 2.01  41 2.08   4 2.90   5 2.90
   7  0.735  0.479  0.480-  19 1.09
   8  0.255  0.001  0.520-  20 1.09
   9  0.260  0.524  0.002-  21 1.09
  10  0.097  0.574  0.576-  34 1.09
  11  0.519  1.000  0.425-  35 1.09
  12  0.524  0.426  1.000-  36 1.09
  13  0.506  0.464  0.560-  37 1.34  19 1.41  22 1.44
  14  0.040  0.095  0.534-  38 1.34  20 1.41  23 1.44
  15  0.950  0.445  0.906-  39 1.34  21 1.41  24 1.44
  16  0.045  0.538  0.097-  40 1.34  21 1.41  25 1.44
  17  0.945  0.905  0.440-  41 1.34  20 1.41  26 1.44
  18  0.506  0.559  0.465-  42 1.34  19 1.41  27 1.44
  19  0.597  0.501  0.503-   7 1.09  18 1.41  13 1.41
  20  0.094  0.000  0.497-   8 1.09  14 1.41  17 1.41
  21  0.098  0.501  0.002-   9 1.09  16 1.41  15 1.41
  22  0.321  0.492  0.589-  34 1.39  13 1.44  28 1.47
  23  0.826  0.095  0.506-  35 1.39  14 1.44  29 1.47
  24  0.737  0.416  0.906-  36 1.39  15 1.44  30 1.47
  25  0.830  0.509  0.095-  36 1.39  16 1.44  31 1.47
  26  0.732  0.906  0.412-  35 1.39  17 1.44  32 1.46
  27  0.321  0.587  0.494-  34 1.39  18 1.44  33 1.46
  28  0.200  0.455  0.643-  49 1.28  43 1.29  22 1.47
  29  0.743  0.187  0.544-  50 1.27  44 1.30  23 1.47
  30  0.562  0.361  0.814-  51 1.27  45 1.30  24 1.47
  31  0.745  0.546  0.187-  52 1.27  46 1.30  25 1.47
  32  0.557  0.814  0.359-  53 1.27  47 1.30  26 1.46
  33  0.199  0.640  0.456-  54 1.27  48 1.30  27 1.46
  34  0.238  0.554  0.555-  10 1.09  22 1.39  27 1.39
  35  0.681  0.000  0.445-  11 1.09  23 1.39  26 1.39
  36  0.686  0.447  0.000-  12 1.09  24 1.39  25 1.39
  37  0.589  0.398  0.582-  13 1.34   3 2.01   2 2.09
  38  0.189  0.182  0.598-  14 1.34   1 2.03   3 2.05
  39  0.016  0.425  0.821-  15 1.34   2 2.01   1 2.16
  40  0.193  0.602  0.184-  16 1.34   6 2.01   5 2.08
  41  0.007  0.818  0.419-  17 1.34   4 2.02   6 2.08
  42  0.590  0.580  0.400-  18 1.34   5 2.01   4 2.08
  43  0.246  0.383  0.661-  28 1.29   3 1.97   1 2.22
  44  0.870  0.275  0.614-  29 1.30   2 1.98   1 2.03
  45  0.599  0.344  0.726-  30 1.30   3 1.97   2 1.98
  46  0.866  0.619  0.274-  31 1.30   6 1.98   4 1.98
  47  0.592  0.727  0.346-  32 1.30   4 1.98   5 1.98
  48  0.248  0.654  0.382-  33 1.30   5 1.98   6 1.98
  49  0.047  0.492  0.670-  28 1.28   2 1.94
  50  0.554  0.180  0.511-  29 1.27   3 1.98
  51  0.382  0.334  0.823-  30 1.27   1 2.01
  52  0.556  0.509  0.179-  31 1.27   5 1.96
  53  0.376  0.821  0.331-  32 1.27   6 1.95
  54  0.046  0.669  0.492-  33 1.27   4 1.96
  55  0.977  0.211  0.761-   1 1.71
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.250000  0.250000      2.000000
  0.375000  0.250000  0.250000      2.000000
 -0.375000  0.250000  0.250000      2.000000
 -0.125000  0.250000  0.250000      2.000000
  0.125000 -0.250000  0.250000      2.000000
  0.375000 -0.250000  0.250000      2.000000
 -0.375000 -0.250000  0.250000      2.000000
 -0.125000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.018561  0.019527  0.033817      2.000000
  0.055684  0.025110  0.043484      2.000000
 -0.055684  0.008363  0.014483      2.000000
 -0.018561  0.013945  0.024150      2.000000
  0.018561 -0.013945  0.014497      2.000000
  0.055684 -0.008363  0.024164      2.000000
 -0.055684 -0.025110 -0.004836      2.000000
 -0.018561 -0.019527  0.004831      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 =     55
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 627200
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15819
   dimension x,y,z NGX =    50 NGY =  112 NGZ =  112
   dimension x,y,z NGXF=   100 NGYF=  224 NGZF=  224
   support grid    NGXF=   100 NGYF=  224 NGZF=  224
   ions per type =               6   6  24  19
 NGX,Y,Z   is equivalent  to a cutoff of  12.34, 12.33, 12.33 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.69, 24.65, 24.65 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    50 NGY =  112 NGZ =  112
 SYSTEM =  unknown system                          
 POSCAR =  Ni  H  C  O                             

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  12.52 28.09 28.09*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   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=  -0.104E-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 =  58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     276.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      23.66       159.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.976269  1.844881 12.967727  0.953101
  Thomas-Fermi vector in A             =   2.106874
 
 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           42
 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 :     1301.44
      direct lattice vectors                 reciprocal lattice vectors
     6.734370000  0.000000000  0.000000000     0.148491990  0.022329807  0.038667621
    -2.246281670 14.937649414  0.000000000     0.000000000  0.066944937  0.038639325
    -2.246020958 -7.467198800 12.937367711     0.000000000  0.000000000  0.077295476

  length of vectors
     6.734370000 15.105600000 15.105600000     0.155060234  0.077295679  0.077295476


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1301.44
      direct lattice vectors                 reciprocal lattice vectors
     6.734370000  0.000000000  0.000000000     0.148491990  0.022329807  0.038667621
    -2.246281670 14.937649414  0.000000000     0.000000000  0.066944937  0.038639325
    -2.246020958 -7.467198800 12.937367711     0.000000000  0.000000000  0.077295476

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01856150  0.01952746  0.03381715       0.125
   0.05568450  0.02510991  0.04348406       0.125
  -0.05568450  0.00836256  0.01448334       0.125
  -0.01856150  0.01394501  0.02415025       0.125
   0.01856150 -0.01394501  0.01449749       0.125
   0.05568450 -0.00836256  0.02416440       0.125
  -0.05568450 -0.02510991 -0.00483632       0.125
  -0.01856150 -0.01952746  0.00483059       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) 
   0.10730152  0.28767273  0.72233705
   0.82977169  0.41469268  0.69691379
   0.40862214  0.28480140  0.58902322
   0.82530366  0.69654800  0.41514627
   0.41204501  0.58563322  0.28325932
   0.12938572  0.71774437  0.30474128
   0.73533237  0.47861692  0.47980935
   0.25520501  0.00051610  0.52016686
   0.25972367  0.52380931  0.00189760
   0.09675068  0.57425612  0.57612724
   0.51924174  0.99997494  0.42483603
   0.52441030  0.42558769  0.99964926
   0.50622930  0.46350537  0.56038293
   0.04036587  0.09541043  0.53413570
   0.95028930  0.44453266  0.90564791
   0.04461389  0.53792499  0.09689374
   0.94545584  0.90451222  0.43988469
   0.50629255  0.55913611  0.46481944
   0.59683411  0.50133299  0.50256282
   0.09397922  0.00019520  0.49692875
   0.09811412  0.50134085  0.00151113
   0.32100669  0.49199762  0.58864215
   0.82577955  0.09492121  0.50642682
   0.73693891  0.41587998  0.90592463
   0.83018245  0.50855823  0.09543131
   0.73198090  0.90551346  0.41220982
   0.32059415  0.58692576  0.49369935
   0.20041801  0.45460188  0.64338899
   0.74281023  0.18682410  0.54417097
   0.56183548  0.36095782  0.81409528
   0.74473462  0.54553914  0.18650935
   0.55685412  0.81404780  0.35944947
   0.19859237  0.64039550  0.45583539
   0.23798732  0.55366415  0.55547080
   0.68138154  0.00018335  0.44509982
   0.68629648  0.44728278  0.00021875
   0.58902354  0.39826295  0.58161600
   0.18890630  0.18202035  0.59834969
   0.01564797  0.42542362  0.82051235
   0.19277578  0.60220656  0.18352806
   0.00716177  0.81835605  0.41937356
   0.58968972  0.58048828  0.39964389
   0.24619750  0.38292769  0.66055555
   0.87045025  0.27473439  0.61376241
   0.59864631  0.34380317  0.72622965
   0.86644509  0.61888501  0.27409440
   0.59233392  0.72709011  0.34640663
   0.24764548  0.65420595  0.38229183
   0.04686795  0.49178978  0.67010849
   0.55355445  0.18003475  0.51061933
   0.38233257  0.33365758  0.82304223
   0.55602008  0.50931305  0.17870018
   0.37553054  0.82138989  0.33085556
   0.04592662  0.66923427  0.49172213
   0.97748908  0.21124362  0.76084797
 
 position of ions in cartesian coordinates  (Angst):
  -1.54597000 -1.09668000  9.34514000
   3.09119000  0.99054000  9.01623000
   0.78911000 -0.14409000  7.62041000
   3.06083000  7.30481000  5.37090000
   0.82316000  6.63283000  3.66463000
  -1.42538000  8.44585000  3.94255000
   2.79923000  3.56658000  6.20747000
   0.54918000 -3.87648000  6.72959000
   0.56819000  7.81031000  0.02455000
  -1.93238000  4.27598000  7.45357000
   0.29635000 11.76494000  5.49626000
   0.33035000 -1.10730000 12.93283000
   1.10934000  2.73919000  7.24988000
  -1.14216000 -2.56329000  6.91031000
   3.36695000 -0.12238000 11.71670000
  -1.12551000  7.31181000  1.25355000
   3.34727000 10.22658000  5.69095000
   1.10959000  4.88128000  6.01354000
   1.76440000  3.73600000  6.50184000
  -0.48366000 -3.70775000  6.42895000
  -0.46881000  7.47757000  0.01955000
  -0.26549000  2.95378000  7.61548000
   4.21044000 -2.36369000  6.55183000
   1.99391000 -0.55245000 11.72028000
   4.23405000  6.88406000  1.23463000
   1.96956000 10.44819000  5.33291000
  -0.26826000  5.08074000  6.38717000
  -1.11654000  1.98637000  8.32376000
   3.36048000 -1.27272000  7.04014000
   1.14432000 -0.68715000 10.53225000
   3.37098000  6.75637000  2.41294000
   1.11415000  9.47588000  4.65033000
  -1.12493000  6.16219000  5.89731000
  -0.88859000  4.12263000  7.18633000
   3.58856000 -3.32091000  5.75842000
   3.61656000  6.67972000  0.00283000
   1.76577000  1.60607000  7.52458000
  -0.48061000 -1.74904000  7.74107000
  -2.69313000  0.22790000 10.61527000
  -0.46671000  7.62511000  2.37437000
  -2.73195000  9.09277000  5.42559000
   1.76964000  5.68691000  5.17034000
  -0.68580000  0.78754000  8.54585000
   3.86628000 -0.47920000  7.94047000
   1.62810000 -0.28729000  9.39550000
   3.82915000  7.19797000  3.54606000
   1.57771000  8.27433000  4.48159000
  -0.66043000  6.91765000  4.94585000
  -2.29415000  2.34235000  8.66944000
   2.17657000 -1.12360000  6.60607000
  -0.02329000 -1.16176000 10.64800000
   2.19902000  6.27355000  2.31191000
  -0.05922000  9.79907000  4.28040000
  -2.29842000  6.32500000  6.36159000
   4.39938000 -2.52592000  9.84337000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   35074
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   35019
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   35034
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   35067
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   35054
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   35045
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   35045
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   35054

 maximum and minimum number of plane-waves per node :      3529     3481

 maximum number of plane-waves:     35074
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   28   IZMAX=   27
   IXMIN=  -12   IYMIN=  -28   IZMIN=  -28

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

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


 total amount of memory used by VASP on root node   112706. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19372. kBytes
   fftplans  :       3620. kBytes
   grid      :       9902. kBytes
   one-center:        186. kBytes
   wavefun   :      49626. kBytes
 
     INWAV:  cpu time    6.0546: real time    6.0569
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 57   NGZ = 57
  (NGX  =100   NGY  =224   NGZ  =224)
  gives a total of  81225 points

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


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


 Maximum index for augmentation-charges          402 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.162
 Maximum number of real-space cells 4x 2x 2
 Maximum number of reciprocal cells 2x 4x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0029: real time    0.0029


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


    POTLOK:  cpu time    0.1258: real time    0.1260
    SETDIJ:  cpu time    0.0113: real time    0.0113
    TRIAL :  cpu time    4.6650: real time    4.6786
    CORREC:  cpu time    1.4700: real time    1.4723
    CHARGE:  cpu time    0.2535: real time    0.2538
    --------------------------------------------
      LOOP:  cpu time    6.5415: real time    6.5593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3937099E+03  (-0.3842241E-06)
 number of electron     276.0000003 magnetization      14.0000001
 augmentation part       51.8035326 magnetization       9.2140809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.83603945
  Ewald energy   TEWEN  =     15616.97035752
  -Hartree energ DENC   =    -32500.92183704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1071.33757182
  PAW double counting   =     26080.40457509   -26552.62660225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2662.03248711
  atomic energy  EATOM  =     18287.32252512
  ---------------------------------------------------
  free energy    TOTEN  =      -393.70985740 eV

  energy without entropy =     -393.70985740  energy(sigma->0) =     -393.70985740


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




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


    POTLOK:  cpu time    0.1246: real time    0.1249
    SETDIJ:  cpu time    0.0114: real time    0.0114
    TRIAL :  cpu time    4.6587: real time    4.6671
    CORREC:  cpu time    1.4651: real time    1.4682
    CHARGE:  cpu time    0.2537: real time    0.2541
    --------------------------------------------
      LOOP:  cpu time    6.5140: real time    6.5329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3858622E-06  (-0.2660469E-06)
 number of electron     276.0000003 magnetization      14.0000001
 augmentation part       51.8034769 magnetization       9.2141067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       265.83603945
  Ewald energy   TEWEN  =     15616.97035752
  -Hartree energ DENC   =    -32500.93857770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1071.33759599
  PAW double counting   =     26080.41438183   -26552.63821777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2662.01396223
  atomic energy  EATOM  =     18287.32252512
  ---------------------------------------------------
  free energy    TOTEN  =      -393.70985779 eV

  energy without entropy =     -393.70985779  energy(sigma->0) =     -393.70985779


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


  average scaling for gradient   1.0209


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -95.0543       2 -93.7611       3 -93.7932       4 -93.7753       5 -93.7654
       6 -93.7807       7 -39.2180       8 -39.3047       9 -39.2770      10 -39.2104
      11 -39.3341      12 -39.2636      13 -57.6902      14 -57.8177      15 -57.7300
      16 -57.7646      17 -57.8044      18 -57.7061      19 -55.8231      20 -55.9424
      21 -55.9164      22 -56.2895      23 -56.4397      24 -56.3804      25 -56.4240
      26 -56.4430      27 -56.3376      28 -59.0747      29 -59.2843      30 -59.2455
      31 -59.2944      32 -59.3060      33 -59.2466      34 -56.2557      35 -56.3692
      36 -56.3187      37 -77.7314      38 -77.9478      39 -77.8263      40 -77.7721
      41 -77.7965      42 -77.7297      43 -78.1428      44 -78.5948      45 -78.5986
      46 -78.6276      47 -78.6293      48 -78.5881      49 -77.7791      50 -77.9829
      51 -77.9063      52 -77.9727      53 -77.9968      54 -77.9387      55 -77.9323
 
 
 
 E-fermi :  -2.1516     XC(G=0):  -4.8639     alpha+bet : -3.8945


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8959      1.00000
      2     -24.8415      1.00000
      3     -24.7131      1.00000
      4     -24.6797      1.00000
      5     -24.6606      1.00000
      6     -24.4278      1.00000
      7     -22.9928      1.00000
      8     -22.8904      1.00000
      9     -22.8421      1.00000
     10     -22.8128      1.00000
     11     -22.7796      1.00000
     12     -22.7167      1.00000
     13     -22.4586      1.00000
     14     -22.4481      1.00000
     15     -22.4377      1.00000
     16     -22.4271      1.00000
     17     -22.3811      1.00000
     18     -22.1190      1.00000
     19     -20.8115      1.00000
     20     -18.4841      1.00000
     21     -18.4445      1.00000
     22     -18.3538      1.00000
     23     -16.1757      1.00000
     24     -16.1386      1.00000
     25     -16.0159      1.00000
     26     -15.9310      1.00000
     27     -15.8813      1.00000
     28     -15.7989      1.00000
     29     -13.2716      1.00000
     30     -13.2339      1.00000
     31     -13.0291      1.00000
     32     -12.9839      1.00000
     33     -12.9133      1.00000
     34     -12.8128      1.00000
     35     -12.0778      1.00000
     36     -12.0418      1.00000
     37     -11.9413      1.00000
     38     -11.5875      1.00000
     39     -11.5482      1.00000
     40     -11.3217      1.00000
     41     -10.8971      1.00000
     42     -10.8415      1.00000
     43     -10.7141      1.00000
     44     -10.2145      1.00000
     45     -10.1742      1.00000
     46     -10.0879      1.00000
     47      -9.9019      1.00000
     48      -9.8501      1.00000
     49      -9.8292      1.00000
     50      -9.6602      1.00000
     51      -9.5773      1.00000
     52      -9.4678      1.00000
     53      -9.2713      1.00000
     54      -9.2553      1.00000
     55      -9.1605      1.00000
     56      -9.0907      1.00000
     57      -9.0341      1.00000
     58      -8.9325      1.00000
     59      -8.7796      1.00000
     60      -8.7328      1.00000
     61      -8.6983      1.00000
     62      -8.5171      1.00000
     63      -8.3270      1.00000
     64      -8.2262      1.00000
     65      -8.0714      1.00000
     66      -7.9627      1.00000
     67      -7.8951      1.00000
     68      -7.8376      1.00000
     69      -7.7987      1.00000
     70      -7.7304      1.00000
     71      -7.6589      1.00000
     72      -7.6430      1.00000
     73      -7.6102      1.00000
     74      -7.4829      1.00000
     75      -7.3939      1.00000
     76      -7.3113      1.00000
     77      -7.1961      1.00000
     78      -7.0665      1.00000
     79      -6.9995      1.00000
     80      -6.8955      1.00000
     81      -6.8713      1.00000
     82      -6.7983      1.00000
     83      -6.7643      1.00000
     84      -6.6662      1.00000
     85      -6.6220      1.00000
     86      -6.4433      1.00000
     87      -6.3652      1.00000
     88      -6.0331      1.00000
     89      -6.0235      1.00000
     90      -5.8835      1.00000
     91      -5.8355      1.00000
     92      -5.7739      1.00000
     93      -5.7483      1.00000
     94      -5.6700      1.00000
     95      -5.5808      1.00000
     96      -5.4929      1.00000
     97      -5.4479      1.00000
     98      -5.3549      1.00000
     99      -5.2976      1.00000
    100      -5.2382      1.00000
    101      -5.2113      1.00000
    102      -5.1897      1.00000
    103      -5.0856      1.00000
    104      -4.9338      1.00000
    105      -4.9117      1.00000
    106      -4.8477      1.00000
    107      -4.7299      1.00000
    108      -4.4818      1.00000
    109      -4.4426      1.00000
    110      -4.3594      1.00000
    111      -4.3294      1.00000
    112      -4.3050      1.00000
    113      -4.2692      1.00000
    114      -4.2306      1.00000
    115      -4.1573      1.00000
    116      -4.1200      1.00000
    117      -4.0905      1.00000
    118      -3.9869      1.00000
    119      -3.9550      1.00000
    120      -3.9244      1.00000
    121      -3.8870      1.00000
    122      -3.8718      1.00000
    123      -3.8287      1.00000
    124      -3.7929      1.00000
    125      -3.7657      1.00000
    126      -3.7322      1.00000
    127      -3.6739      1.00000
    128      -3.6425      1.00000
    129      -3.5850      1.00000
    130      -3.5573      1.00000
    131      -3.5170      1.00000
    132      -3.4926      1.00000
    133      -3.3506      1.00000
    134      -3.1453      1.00000
    135      -3.0429      1.00000
    136      -3.0027      1.00000
    137      -2.9791      1.00000
    138      -2.9095      1.00000
    139      -2.8842      1.00000
    140      -2.7575      1.00000
    141      -2.4891      1.00000
    142      -2.3874      1.00000
    143      -2.3188      1.00000
    144      -2.2591      1.00000
    145      -2.2228      1.00000
    146       0.5654      0.00000
    147       0.6021      0.00000
    148       0.6091      0.00000
    149       0.6525      0.00000
    150       0.6963      0.00000
    151       0.7508      0.00000
    152       1.9045      0.00000
    153       2.1192      0.00000
    154       2.2107      0.00000
    155       2.2466      0.00000
    156       2.2922      0.00000
    157       2.4585      0.00000
    158       2.7063      0.00000
    159       2.7956      0.00000
    160       3.3068      0.00000
    161       3.6004      0.00000
    162       3.6615      0.00000
    163       3.7053      0.00000
    164       3.8674      0.00000
    165       3.8840      0.00000
    166       3.9209      0.00000
    167       4.1011      0.00000
    168       4.2723      0.00000
    169       4.4765      0.00000
    170       4.5895      0.00000
    171       4.6213      0.00000
    172       4.7989      0.00000
    173       4.9160      0.00000
    174       5.0784      0.00000
    175       5.1123      0.00000
    176       5.2896      0.00000
    177       5.3451      0.00000
    178       5.4082      0.00000
    179       5.5840      0.00000
    180       5.8262      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8458      1.00000
      2     -24.8073      1.00000
      3     -24.7666      1.00000
      4     -24.7034      1.00000
      5     -24.6522      1.00000
      6     -24.4322      1.00000
      7     -23.0175      1.00000
      8     -22.9187      1.00000
      9     -22.8734      1.00000
     10     -22.8430      1.00000
     11     -22.7841      1.00000
     12     -22.7255      1.00000
     13     -22.4473      1.00000
     14     -22.4380      1.00000
     15     -22.4130      1.00000
     16     -22.4059      1.00000
     17     -22.3498      1.00000
     18     -22.1022      1.00000
     19     -20.8114      1.00000
     20     -18.4735      1.00000
     21     -18.4337      1.00000
     22     -18.3465      1.00000
     23     -16.1570      1.00000
     24     -16.1109      1.00000
     25     -16.0252      1.00000
     26     -15.9516      1.00000
     27     -15.9000      1.00000
     28     -15.8189      1.00000
     29     -13.2529      1.00000
     30     -13.1614      1.00000
     31     -13.1285      1.00000
     32     -13.0503      1.00000
     33     -12.9014      1.00000
     34     -12.8179      1.00000
     35     -12.0693      1.00000
     36     -12.0328      1.00000
     37     -11.9621      1.00000
     38     -11.5678      1.00000
     39     -11.5223      1.00000
     40     -11.3531      1.00000
     41     -10.8145      1.00000
     42     -10.7558      1.00000
     43     -10.6631      1.00000
     44     -10.3080      1.00000
     45     -10.2949      1.00000
     46     -10.1736      1.00000
     47      -9.9470      1.00000
     48      -9.8230      1.00000
     49      -9.7184      1.00000
     50      -9.6662      1.00000
     51      -9.6044      1.00000
     52      -9.4865      1.00000
     53      -9.3065      1.00000
     54      -9.2757      1.00000
     55      -9.1298      1.00000
     56      -9.0146      1.00000
     57      -8.9777      1.00000
     58      -8.8637      1.00000
     59      -8.7917      1.00000
     60      -8.7280      1.00000
     61      -8.6018      1.00000
     62      -8.4622      1.00000
     63      -8.3902      1.00000
     64      -8.3081      1.00000
     65      -8.1626      1.00000
     66      -7.9602      1.00000
     67      -7.9123      1.00000
     68      -7.8855      1.00000
     69      -7.8492      1.00000
     70      -7.7860      1.00000
     71      -7.7267      1.00000
     72      -7.6631      1.00000
     73      -7.5876      1.00000
     74      -7.5552      1.00000
     75      -7.3386      1.00000
     76      -7.2693      1.00000
     77      -7.1026      1.00000
     78      -7.0652      1.00000
     79      -7.0208      1.00000
     80      -6.9225      1.00000
     81      -6.8213      1.00000
     82      -6.7354      1.00000
     83      -6.6967      1.00000
     84      -6.6452      1.00000
     85      -6.5969      1.00000
     86      -6.4606      1.00000
     87      -6.4017      1.00000
     88      -6.1415      1.00000
     89      -5.9643      1.00000
     90      -5.8435      1.00000
     91      -5.7755      1.00000
     92      -5.7230      1.00000
     93      -5.6191      1.00000
     94      -5.5951      1.00000
     95      -5.5748      1.00000
     96      -5.5103      1.00000
     97      -5.4650      1.00000
     98      -5.4191      1.00000
     99      -5.3341      1.00000
    100      -5.3160      1.00000
    101      -5.2315      1.00000
    102      -5.1508      1.00000
    103      -5.0413      1.00000
    104      -4.8562      1.00000
    105      -4.7702      1.00000
    106      -4.7512      1.00000
    107      -4.6935      1.00000
    108      -4.5735      1.00000
    109      -4.5000      1.00000
    110      -4.4544      1.00000
    111      -4.4093      1.00000
    112      -4.3283      1.00000
    113      -4.3193      1.00000
    114      -4.1876      1.00000
    115      -4.1535      1.00000
    116      -4.1175      1.00000
    117      -4.0670      1.00000
    118      -3.9966      1.00000
    119      -3.9756      1.00000
    120      -3.9372      1.00000
    121      -3.9189      1.00000
    122      -3.8819      1.00000
    123      -3.8514      1.00000
    124      -3.8292      1.00000
    125      -3.8051      1.00000
    126      -3.7722      1.00000
    127      -3.6939      1.00000
    128      -3.5988      1.00000
    129      -3.5326      1.00000
    130      -3.5206      1.00000
    131      -3.4743      1.00000
    132      -3.4110      1.00000
    133      -3.3122      1.00000
    134      -3.1286      1.00000
    135      -3.0727      1.00000
    136      -3.0134      1.00000
    137      -2.9762      1.00000
    138      -2.9372      1.00000
    139      -2.9140      1.00000
    140      -2.7459      1.00000
    141      -2.6009      1.00000
    142      -2.5349      1.00000
    143      -2.4768      1.00000
    144      -2.2918      1.00000
    145      -2.2247      1.00000
    146       0.5015      0.00000
    147       0.5417      0.00000
    148       0.6095      0.00000
    149       0.7196      0.00000
    150       0.7886      0.00000
    151       0.8401      0.00000
    152       2.1683      0.00000
    153       2.2224      0.00000
    154       2.3463      0.00000
    155       2.3966      0.00000
    156       2.4490      0.00000
    157       2.5254      0.00000
    158       2.8258      0.00000
    159       2.9601      0.00000
    160       3.2654      0.00000
    161       3.4805      0.00000
    162       3.6341      0.00000
    163       3.6724      0.00000
    164       3.7323      0.00000
    165       3.7542      0.00000
    166       3.9831      0.00000
    167       4.1137      0.00000
    168       4.2103      0.00000
    169       4.2816      0.00000
    170       4.3550      0.00000
    171       4.4377      0.00000
    172       4.5253      0.00000
    173       4.7026      0.00000
    174       4.9517      0.00000
    175       4.9725      0.00000
    176       5.0993      0.00000
    177       5.2184      0.00000
    178       5.2753      0.00000
    179       5.3287      0.00000
    180       5.5029      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8459      1.00000
      2     -24.8073      1.00000
      3     -24.7665      1.00000
      4     -24.7034      1.00000
      5     -24.6522      1.00000
      6     -24.4322      1.00000
      7     -23.0174      1.00000
      8     -22.9186      1.00000
      9     -22.8759      1.00000
     10     -22.8371      1.00000
     11     -22.7898      1.00000
     12     -22.7232      1.00000
     13     -22.4462      1.00000
     14     -22.4392      1.00000
     15     -22.4146      1.00000
     16     -22.4043      1.00000
     17     -22.3498      1.00000
     18     -22.1022      1.00000
     19     -20.8114      1.00000
     20     -18.4738      1.00000
     21     -18.4339      1.00000
     22     -18.3458      1.00000
     23     -16.1630      1.00000
     24     -16.1141      1.00000
     25     -16.0149      1.00000
     26     -15.9492      1.00000
     27     -15.9007      1.00000
     28     -15.8207      1.00000
     29     -13.2997      1.00000
     30     -13.2181      1.00000
     31     -13.0756      1.00000
     32     -12.9786      1.00000
     33     -12.8973      1.00000
     34     -12.8141      1.00000
     35     -12.0684      1.00000
     36     -12.0310      1.00000
     37     -11.9591      1.00000
     38     -11.6890      1.00000
     39     -11.5524      1.00000
     40     -11.2733      1.00000
     41     -10.8086      1.00000
     42     -10.7458      1.00000
     43     -10.5351      1.00000
     44     -10.3442      1.00000
     45     -10.3072      1.00000
     46     -10.1736      1.00000
     47     -10.0372      1.00000
     48      -9.8682      1.00000
     49      -9.6714      1.00000
     50      -9.6234      1.00000
     51      -9.5854      1.00000
     52      -9.4878      1.00000
     53      -9.3564      1.00000
     54      -9.2478      1.00000
     55      -9.1844      1.00000
     56      -9.0086      1.00000
     57      -8.9560      1.00000
     58      -8.8426      1.00000
     59      -8.8098      1.00000
     60      -8.7598      1.00000
     61      -8.5309      1.00000
     62      -8.4805      1.00000
     63      -8.4418      1.00000
     64      -8.2485      1.00000
     65      -8.0779      1.00000
     66      -8.0381      1.00000
     67      -7.9628      1.00000
     68      -7.8807      1.00000
     69      -7.8480      1.00000
     70      -7.7934      1.00000
     71      -7.7313      1.00000
     72      -7.6361      1.00000
     73      -7.5961      1.00000
     74      -7.5030      1.00000
     75      -7.3670      1.00000
     76      -7.2791      1.00000
     77      -7.1246      1.00000
     78      -7.0603      1.00000
     79      -6.9719      1.00000
     80      -6.9417      1.00000
     81      -6.8235      1.00000
     82      -6.7366      1.00000
     83      -6.6829      1.00000
     84      -6.6474      1.00000
     85      -6.6023      1.00000
     86      -6.4641      1.00000
     87      -6.3994      1.00000
     88      -6.1529      1.00000
     89      -5.9744      1.00000
     90      -5.8335      1.00000
     91      -5.8224      1.00000
     92      -5.7570      1.00000
     93      -5.6051      1.00000
     94      -5.5830      1.00000
     95      -5.5635      1.00000
     96      -5.5227      1.00000
     97      -5.4372      1.00000
     98      -5.3873      1.00000
     99      -5.3373      1.00000
    100      -5.2896      1.00000
    101      -5.2407      1.00000
    102      -5.0897      1.00000
    103      -5.0764      1.00000
    104      -4.9046      1.00000
    105      -4.7594      1.00000
    106      -4.7453      1.00000
    107      -4.7088      1.00000
    108      -4.5644      1.00000
    109      -4.5113      1.00000
    110      -4.4321      1.00000
    111      -4.4110      1.00000
    112      -4.3413      1.00000
    113      -4.3106      1.00000
    114      -4.1990      1.00000
    115      -4.1512      1.00000
    116      -4.1093      1.00000
    117      -4.0762      1.00000
    118      -3.9953      1.00000
    119      -3.9684      1.00000
    120      -3.9409      1.00000
    121      -3.9065      1.00000
    122      -3.8978      1.00000
    123      -3.8614      1.00000
    124      -3.8276      1.00000
    125      -3.8025      1.00000
    126      -3.7641      1.00000
    127      -3.6966      1.00000
    128      -3.6007      1.00000
    129      -3.5363      1.00000
    130      -3.5081      1.00000
    131      -3.4675      1.00000
    132      -3.4320      1.00000
    133      -3.3058      1.00000
    134      -3.1216      1.00000
    135      -3.0669      1.00000
    136      -3.0397      1.00000
    137      -2.9709      1.00000
    138      -2.9559      1.00000
    139      -2.8944      1.00000
    140      -2.7381      1.00000
    141      -2.6192      1.00000
    142      -2.5530      1.00000
    143      -2.4482      1.00000
    144      -2.3021      1.00000
    145      -2.2052      1.00000
    146       0.4861      0.00000
    147       0.5342      0.00000
    148       0.6193      0.00000
    149       0.7183      0.00000
    150       0.7918      0.00000
    151       0.8523      0.00000
    152       2.0726      0.00000
    153       2.3154      0.00000
    154       2.3628      0.00000
    155       2.4184      0.00000
    156       2.4840      0.00000
    157       2.5222      0.00000
    158       2.7641      0.00000
    159       2.9344      0.00000
    160       3.3608      0.00000
    161       3.4637      0.00000
    162       3.5547      0.00000
    163       3.6605      0.00000
    164       3.7147      0.00000
    165       3.7428      0.00000
    166       3.8401      0.00000
    167       4.1460      0.00000
    168       4.2227      0.00000
    169       4.2961      0.00000
    170       4.4112      0.00000
    171       4.4983      0.00000
    172       4.6346      0.00000
    173       4.7908      0.00000
    174       4.9390      0.00000
    175       4.9662      0.00000
    176       5.0705      0.00000
    177       5.1360      0.00000
    178       5.2634      0.00000
    179       5.4467      0.00000
    180       5.5719      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8960      1.00000
      2     -24.8415      1.00000
      3     -24.7130      1.00000
      4     -24.6796      1.00000
      5     -24.6607      1.00000
      6     -24.4278      1.00000
      7     -22.9928      1.00000
      8     -22.8909      1.00000
      9     -22.8421      1.00000
     10     -22.8032      1.00000
     11     -22.7916      1.00000
     12     -22.7137      1.00000
     13     -22.4570      1.00000
     14     -22.4501      1.00000
     15     -22.4385      1.00000
     16     -22.4261      1.00000
     17     -22.3811      1.00000
     18     -22.1190      1.00000
     19     -20.8115      1.00000
     20     -18.4849      1.00000
     21     -18.4440      1.00000
     22     -18.3534      1.00000
     23     -16.1888      1.00000
     24     -16.1287      1.00000
     25     -16.0110      1.00000
     26     -15.9307      1.00000
     27     -15.8806      1.00000
     28     -15.8006      1.00000
     29     -13.3409      1.00000
     30     -13.2048      1.00000
     31     -13.0059      1.00000
     32     -12.9595      1.00000
     33     -12.8970      1.00000
     34     -12.8080      1.00000
     35     -12.0788      1.00000
     36     -12.0426      1.00000
     37     -11.9346      1.00000
     38     -11.7136      1.00000
     39     -11.5450      1.00000
     40     -11.2711      1.00000
     41     -10.8896      1.00000
     42     -10.8323      1.00000
     43     -10.6042      1.00000
     44     -10.2696      1.00000
     45     -10.1906      1.00000
     46     -10.0878      1.00000
     47      -9.9839      1.00000
     48      -9.8710      1.00000
     49      -9.7532      1.00000
     50      -9.6341      1.00000
     51      -9.5433      1.00000
     52      -9.4987      1.00000
     53      -9.3317      1.00000
     54      -9.2280      1.00000
     55      -9.1950      1.00000
     56      -9.0963      1.00000
     57      -8.9684      1.00000
     58      -8.9114      1.00000
     59      -8.8091      1.00000
     60      -8.7747      1.00000
     61      -8.6333      1.00000
     62      -8.5561      1.00000
     63      -8.3563      1.00000
     64      -8.1870      1.00000
     65      -8.0683      1.00000
     66      -7.9765      1.00000
     67      -7.9266      1.00000
     68      -7.8379      1.00000
     69      -7.7844      1.00000
     70      -7.6755      1.00000
     71      -7.6495      1.00000
     72      -7.6241      1.00000
     73      -7.6008      1.00000
     74      -7.4914      1.00000
     75      -7.4201      1.00000
     76      -7.3495      1.00000
     77      -7.1951      1.00000
     78      -7.0625      1.00000
     79      -6.9775      1.00000
     80      -6.9010      1.00000
     81      -6.8741      1.00000
     82      -6.7921      1.00000
     83      -6.7543      1.00000
     84      -6.6703      1.00000
     85      -6.6354      1.00000
     86      -6.4522      1.00000
     87      -6.3585      1.00000
     88      -6.0569      1.00000
     89      -6.0224      1.00000
     90      -5.8696      1.00000
     91      -5.8539      1.00000
     92      -5.7647      1.00000
     93      -5.7443      1.00000
     94      -5.6791      1.00000
     95      -5.6183      1.00000
     96      -5.5177      1.00000
     97      -5.3780      1.00000
     98      -5.3369      1.00000
     99      -5.3093      1.00000
    100      -5.2565      1.00000
    101      -5.1918      1.00000
    102      -5.1532      1.00000
    103      -5.0986      1.00000
    104      -4.9418      1.00000
    105      -4.8823      1.00000
    106      -4.8379      1.00000
    107      -4.7614      1.00000
    108      -4.4991      1.00000
    109      -4.4379      1.00000
    110      -4.3630      1.00000
    111      -4.3375      1.00000
    112      -4.3013      1.00000
    113      -4.2758      1.00000
    114      -4.2031      1.00000
    115      -4.1731      1.00000
    116      -4.1153      1.00000
    117      -4.0874      1.00000
    118      -3.9921      1.00000
    119      -3.9588      1.00000
    120      -3.9404      1.00000
    121      -3.8945      1.00000
    122      -3.8613      1.00000
    123      -3.8237      1.00000
    124      -3.7962      1.00000
    125      -3.7637      1.00000
    126      -3.7208      1.00000
    127      -3.6894      1.00000
    128      -3.6154      1.00000
    129      -3.5906      1.00000
    130      -3.5456      1.00000
    131      -3.5358      1.00000
    132      -3.5029      1.00000
    133      -3.3416      1.00000
    134      -3.1376      1.00000
    135      -3.0586      1.00000
    136      -3.0367      1.00000
    137      -2.9650      1.00000
    138      -2.9042      1.00000
    139      -2.8663      1.00000
    140      -2.7553      1.00000
    141      -2.5205      1.00000
    142      -2.3602      1.00000
    143      -2.3055      1.00000
    144      -2.2669      1.00000
    145      -2.2217      1.00000
    146       0.5491      0.00000
    147       0.5930      0.00000
    148       0.6021      0.00000
    149       0.6443      0.00000
    150       0.7254      0.00000
    151       0.7640      0.00000
    152       1.8639      0.00000
    153       2.1649      0.00000
    154       2.2202      0.00000
    155       2.2495      0.00000
    156       2.3045      0.00000
    157       2.5244      0.00000
    158       2.5930      0.00000
    159       2.7927      0.00000
    160       3.3219      0.00000
    161       3.6006      0.00000
    162       3.6616      0.00000
    163       3.7092      0.00000
    164       3.8157      0.00000
    165       3.8566      0.00000
    166       3.9145      0.00000
    167       4.1335      0.00000
    168       4.3021      0.00000
    169       4.4918      0.00000
    170       4.5227      0.00000
    171       4.6985      0.00000
    172       4.8373      0.00000
    173       4.9521      0.00000
    174       5.0677      0.00000
    175       5.1818      0.00000
    176       5.2482      0.00000
    177       5.3106      0.00000
    178       5.5694      0.00000
    179       5.6148      0.00000
    180       5.6948      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8960      1.00000
      2     -24.8413      1.00000
      3     -24.7134      1.00000
      4     -24.6795      1.00000
      5     -24.6606      1.00000
      6     -24.4278      1.00000
      7     -22.9927      1.00000
      8     -22.8901      1.00000
      9     -22.8425      1.00000
     10     -22.8126      1.00000
     11     -22.7804      1.00000
     12     -22.7160      1.00000
     13     -22.4579      1.00000
     14     -22.4493      1.00000
     15     -22.4369      1.00000
     16     -22.4273      1.00000
     17     -22.3811      1.00000
     18     -22.1190      1.00000
     19     -20.8115      1.00000
     20     -18.4893      1.00000
     21     -18.4387      1.00000
     22     -18.3540      1.00000
     23     -16.2119      1.00000
     24     -16.0961      1.00000
     25     -16.0197      1.00000
     26     -15.9306      1.00000
     27     -15.8824      1.00000
     28     -15.7991      1.00000
     29     -13.3912      1.00000
     30     -13.1027      1.00000
     31     -13.0415      1.00000
     32     -12.9663      1.00000
     33     -12.9161      1.00000
     34     -12.7922      1.00000
     35     -12.0730      1.00000
     36     -12.0131      1.00000
     37     -11.9641      1.00000
     38     -11.7888      1.00000
     39     -11.4574      1.00000
     40     -11.3142      1.00000
     41     -10.9096      1.00000
     42     -10.7755      1.00000
     43     -10.5985      1.00000
     44     -10.2778      1.00000
     45     -10.1931      1.00000
     46     -10.0945      1.00000
     47      -9.9896      1.00000
     48      -9.8258      1.00000
     49      -9.7374      1.00000
     50      -9.6836      1.00000
     51      -9.5890      1.00000
     52      -9.4931      1.00000
     53      -9.3188      1.00000
     54      -9.2823      1.00000
     55      -9.1294      1.00000
     56      -9.0857      1.00000
     57      -9.0234      1.00000
     58      -8.8893      1.00000
     59      -8.8063      1.00000
     60      -8.7630      1.00000
     61      -8.6289      1.00000
     62      -8.5527      1.00000
     63      -8.3380      1.00000
     64      -8.1911      1.00000
     65      -8.0715      1.00000
     66      -7.9758      1.00000
     67      -7.9357      1.00000
     68      -7.8004      1.00000
     69      -7.7748      1.00000
     70      -7.6971      1.00000
     71      -7.6626      1.00000
     72      -7.6270      1.00000
     73      -7.6099      1.00000
     74      -7.5022      1.00000
     75      -7.4280      1.00000
     76      -7.3364      1.00000
     77      -7.1914      1.00000
     78      -7.0480      1.00000
     79      -6.9749      1.00000
     80      -6.9034      1.00000
     81      -6.8776      1.00000
     82      -6.8089      1.00000
     83      -6.7713      1.00000
     84      -6.6585      1.00000
     85      -6.6196      1.00000
     86      -6.4286      1.00000
     87      -6.3798      1.00000
     88      -6.0632      1.00000
     89      -6.0434      1.00000
     90      -5.8869      1.00000
     91      -5.8270      1.00000
     92      -5.7829      1.00000
     93      -5.7574      1.00000
     94      -5.6817      1.00000
     95      -5.6055      1.00000
     96      -5.4771      1.00000
     97      -5.3724      1.00000
     98      -5.3153      1.00000
     99      -5.3074      1.00000
    100      -5.2477      1.00000
    101      -5.2167      1.00000
    102      -5.1587      1.00000
    103      -5.0964      1.00000
    104      -4.9533      1.00000
    105      -4.8837      1.00000
    106      -4.8371      1.00000
    107      -4.7543      1.00000
    108      -4.5019      1.00000
    109      -4.4352      1.00000
    110      -4.3624      1.00000
    111      -4.3391      1.00000
    112      -4.3053      1.00000
    113      -4.2886      1.00000
    114      -4.2089      1.00000
    115      -4.1509      1.00000
    116      -4.1252      1.00000
    117      -4.1008      1.00000
    118      -3.9982      1.00000
    119      -3.9572      1.00000
    120      -3.9379      1.00000
    121      -3.8929      1.00000
    122      -3.8582      1.00000
    123      -3.8222      1.00000
    124      -3.7836      1.00000
    125      -3.7751      1.00000
    126      -3.7243      1.00000
    127      -3.6986      1.00000
    128      -3.6327      1.00000
    129      -3.5868      1.00000
    130      -3.5563      1.00000
    131      -3.5194      1.00000
    132      -3.4661      1.00000
    133      -3.3589      1.00000
    134      -3.1252      1.00000
    135      -3.0671      1.00000
    136      -3.0078      1.00000
    137      -2.9670      1.00000
    138      -2.9079      1.00000
    139      -2.8862      1.00000
    140      -2.7638      1.00000
    141      -2.4906      1.00000
    142      -2.3812      1.00000
    143      -2.3070      1.00000
    144      -2.2611      1.00000
    145      -2.2255      1.00000
    146       0.5306      0.00000
    147       0.5776      0.00000
    148       0.6367      0.00000
    149       0.6667      0.00000
    150       0.7028      0.00000
    151       0.7634      0.00000
    152       1.8531      0.00000
    153       2.1660      0.00000
    154       2.2090      0.00000
    155       2.2551      0.00000
    156       2.3109      0.00000
    157       2.5478      0.00000
    158       2.6347      0.00000
    159       2.7723      0.00000
    160       3.2901      0.00000
    161       3.5734      0.00000
    162       3.6094      0.00000
    163       3.7102      0.00000
    164       3.7559      0.00000
    165       3.8738      0.00000
    166       3.9691      0.00000
    167       4.1404      0.00000
    168       4.2570      0.00000
    169       4.4839      0.00000
    170       4.6064      0.00000
    171       4.7780      0.00000
    172       4.8369      0.00000
    173       4.9887      0.00000
    174       5.1239      0.00000
    175       5.2385      0.00000
    176       5.2722      0.00000
    177       5.3160      0.00000
    178       5.4258      0.00000
    179       5.6243      0.00000
    180       5.6742      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8460      1.00000
      2     -24.8071      1.00000
      3     -24.7666      1.00000
      4     -24.7035      1.00000
      5     -24.6521      1.00000
      6     -24.4322      1.00000
      7     -23.0180      1.00000
      8     -22.9145      1.00000
      9     -22.8778      1.00000
     10     -22.8427      1.00000
     11     -22.7850      1.00000
     12     -22.7239      1.00000
     13     -22.4511      1.00000
     14     -22.4324      1.00000
     15     -22.4161      1.00000
     16     -22.4049      1.00000
     17     -22.3498      1.00000
     18     -22.1022      1.00000
     19     -20.8114      1.00000
     20     -18.4736      1.00000
     21     -18.4338      1.00000
     22     -18.3462      1.00000
     23     -16.1662      1.00000
     24     -16.1098      1.00000
     25     -16.0203      1.00000
     26     -15.9454      1.00000
     27     -15.9006      1.00000
     28     -15.8195      1.00000
     29     -13.3317      1.00000
     30     -13.2401      1.00000
     31     -13.0130      1.00000
     32     -12.9385      1.00000
     33     -12.9304      1.00000
     34     -12.8158      1.00000
     35     -12.0741      1.00000
     36     -12.0364      1.00000
     37     -11.9609      1.00000
     38     -11.7147      1.00000
     39     -11.5357      1.00000
     40     -11.2618      1.00000
     41     -10.8659      1.00000
     42     -10.6655      1.00000
     43     -10.5716      1.00000
     44     -10.3639      1.00000
     45     -10.2640      1.00000
     46     -10.1846      1.00000
     47     -10.0135      1.00000
     48      -9.9079      1.00000
     49      -9.6852      1.00000
     50      -9.6216      1.00000
     51      -9.5519      1.00000
     52      -9.4989      1.00000
     53      -9.4044      1.00000
     54      -9.2205      1.00000
     55      -9.1364      1.00000
     56      -9.0143      1.00000
     57      -8.9077      1.00000
     58      -8.8883      1.00000
     59      -8.8121      1.00000
     60      -8.7295      1.00000
     61      -8.5900      1.00000
     62      -8.5107      1.00000
     63      -8.3649      1.00000
     64      -8.2695      1.00000
     65      -8.1174      1.00000
     66      -8.0781      1.00000
     67      -7.9853      1.00000
     68      -7.8609      1.00000
     69      -7.8321      1.00000
     70      -7.7908      1.00000
     71      -7.6613      1.00000
     72      -7.6278      1.00000
     73      -7.5774      1.00000
     74      -7.5452      1.00000
     75      -7.3833      1.00000
     76      -7.2292      1.00000
     77      -7.1389      1.00000
     78      -7.0800      1.00000
     79      -6.9875      1.00000
     80      -6.9244      1.00000
     81      -6.8195      1.00000
     82      -6.7597      1.00000
     83      -6.7203      1.00000
     84      -6.6232      1.00000
     85      -6.5758      1.00000
     86      -6.4816      1.00000
     87      -6.3780      1.00000
     88      -6.1571      1.00000
     89      -5.9952      1.00000
     90      -5.8848      1.00000
     91      -5.8204      1.00000
     92      -5.6538      1.00000
     93      -5.6207      1.00000
     94      -5.5827      1.00000
     95      -5.5583      1.00000
     96      -5.5015      1.00000
     97      -5.4488      1.00000
     98      -5.4213      1.00000
     99      -5.3476      1.00000
    100      -5.3090      1.00000
    101      -5.1843      1.00000
    102      -5.1103      1.00000
    103      -5.0639      1.00000
    104      -4.9130      1.00000
    105      -4.7828      1.00000
    106      -4.7570      1.00000
    107      -4.7084      1.00000
    108      -4.5397      1.00000
    109      -4.5162      1.00000
    110      -4.4452      1.00000
    111      -4.3972      1.00000
    112      -4.3319      1.00000
    113      -4.3170      1.00000
    114      -4.2128      1.00000
    115      -4.1408      1.00000
    116      -4.1030      1.00000
    117      -4.0687      1.00000
    118      -3.9953      1.00000
    119      -3.9652      1.00000
    120      -3.9446      1.00000
    121      -3.9319      1.00000
    122      -3.8883      1.00000
    123      -3.8542      1.00000
    124      -3.8263      1.00000
    125      -3.8053      1.00000
    126      -3.7702      1.00000
    127      -3.6912      1.00000
    128      -3.6034      1.00000
    129      -3.5461      1.00000
    130      -3.5079      1.00000
    131      -3.4574      1.00000
    132      -3.4304      1.00000
    133      -3.2865      1.00000
    134      -3.1164      1.00000
    135      -3.0742      1.00000
    136      -3.0359      1.00000
    137      -2.9828      1.00000
    138      -2.9515      1.00000
    139      -2.9178      1.00000
    140      -2.7542      1.00000
    141      -2.6114      1.00000
    142      -2.5339      1.00000
    143      -2.4210      1.00000
    144      -2.3438      1.00000
    145      -2.1902      1.00000
    146       0.4640      0.00000
    147       0.5643      0.00000
    148       0.6069      0.00000
    149       0.7234      0.00000
    150       0.7960      0.00000
    151       0.8467      0.00000
    152       2.1154      0.00000
    153       2.2674      0.00000
    154       2.3382      0.00000
    155       2.4051      0.00000
    156       2.4660      0.00000
    157       2.5576      0.00000
    158       2.7768      0.00000
    159       2.9530      0.00000
    160       3.3850      0.00000
    161       3.4446      0.00000
    162       3.5519      0.00000
    163       3.6614      0.00000
    164       3.7095      0.00000
    165       3.7786      0.00000
    166       3.8651      0.00000
    167       4.0634      0.00000
    168       4.2220      0.00000
    169       4.2863      0.00000
    170       4.3727      0.00000
    171       4.5327      0.00000
    172       4.7316      0.00000
    173       4.7913      0.00000
    174       4.8779      0.00000
    175       4.9753      0.00000
    176       5.0233      0.00000
    177       5.1144      0.00000
    178       5.3066      0.00000
    179       5.4214      0.00000
    180       5.6200      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8460      1.00000
      2     -24.8071      1.00000
      3     -24.7666      1.00000
      4     -24.7035      1.00000
      5     -24.6522      1.00000
      6     -24.4322      1.00000
      7     -23.0180      1.00000
      8     -22.9139      1.00000
      9     -22.8799      1.00000
     10     -22.8395      1.00000
     11     -22.7877      1.00000
     12     -22.7229      1.00000
     13     -22.4513      1.00000
     14     -22.4320      1.00000
     15     -22.4171      1.00000
     16     -22.4041      1.00000
     17     -22.3498      1.00000
     18     -22.1022      1.00000
     19     -20.8114      1.00000
     20     -18.4733      1.00000
     21     -18.4342      1.00000
     22     -18.3461      1.00000
     23     -16.1639      1.00000
     24     -16.1146      1.00000
     25     -16.0171      1.00000
     26     -15.9465      1.00000
     27     -15.8986      1.00000
     28     -15.8211      1.00000
     29     -13.3387      1.00000
     30     -13.2350      1.00000
     31     -13.0050      1.00000
     32     -12.9454      1.00000
     33     -12.8844      1.00000
     34     -12.8637      1.00000
     35     -12.0784      1.00000
     36     -12.0319      1.00000
     37     -11.9728      1.00000
     38     -11.6918      1.00000
     39     -11.5302      1.00000
     40     -11.2727      1.00000
     41     -10.8609      1.00000
     42     -10.6877      1.00000
     43     -10.5710      1.00000
     44     -10.3590      1.00000
     45     -10.2649      1.00000
     46     -10.1738      1.00000
     47      -9.9946      1.00000
     48      -9.9245      1.00000
     49      -9.6854      1.00000
     50      -9.6310      1.00000
     51      -9.5440      1.00000
     52      -9.5181      1.00000
     53      -9.3816      1.00000
     54      -9.2068      1.00000
     55      -9.1572      1.00000
     56      -9.0071      1.00000
     57      -8.9254      1.00000
     58      -8.8742      1.00000
     59      -8.8154      1.00000
     60      -8.7320      1.00000
     61      -8.5937      1.00000
     62      -8.4917      1.00000
     63      -8.3901      1.00000
     64      -8.2520      1.00000
     65      -8.1284      1.00000
     66      -8.0575      1.00000
     67      -7.9844      1.00000
     68      -7.8729      1.00000
     69      -7.8293      1.00000
     70      -7.7891      1.00000
     71      -7.6821      1.00000
     72      -7.6447      1.00000
     73      -7.5931      1.00000
     74      -7.4939      1.00000
     75      -7.3780      1.00000
     76      -7.2487      1.00000
     77      -7.1315      1.00000
     78      -7.0673      1.00000
     79      -6.9993      1.00000
     80      -6.9321      1.00000
     81      -6.8034      1.00000
     82      -6.7721      1.00000
     83      -6.6919      1.00000
     84      -6.6416      1.00000
     85      -6.5802      1.00000
     86      -6.4771      1.00000
     87      -6.3816      1.00000
     88      -6.1564      1.00000
     89      -5.9942      1.00000
     90      -5.9074      1.00000
     91      -5.8001      1.00000
     92      -5.6639      1.00000
     93      -5.6243      1.00000
     94      -5.5772      1.00000
     95      -5.5669      1.00000
     96      -5.5204      1.00000
     97      -5.4422      1.00000
     98      -5.3755      1.00000
     99      -5.3452      1.00000
    100      -5.2712      1.00000
    101      -5.2552      1.00000
    102      -5.0879      1.00000
    103      -5.0740      1.00000
    104      -4.9024      1.00000
    105      -4.7955      1.00000
    106      -4.7511      1.00000
    107      -4.7091      1.00000
    108      -4.5382      1.00000
    109      -4.5107      1.00000
    110      -4.4440      1.00000
    111      -4.4054      1.00000
    112      -4.3336      1.00000
    113      -4.3195      1.00000
    114      -4.1906      1.00000
    115      -4.1620      1.00000
    116      -4.1135      1.00000
    117      -4.0706      1.00000
    118      -3.9955      1.00000
    119      -3.9778      1.00000
    120      -3.9370      1.00000
    121      -3.9165      1.00000
    122      -3.8827      1.00000
    123      -3.8644      1.00000
    124      -3.8278      1.00000
    125      -3.8010      1.00000
    126      -3.7577      1.00000
    127      -3.6935      1.00000
    128      -3.6026      1.00000
    129      -3.5386      1.00000
    130      -3.5100      1.00000
    131      -3.4698      1.00000
    132      -3.4272      1.00000
    133      -3.2962      1.00000
    134      -3.1240      1.00000
    135      -3.0839      1.00000
    136      -3.0288      1.00000
    137      -2.9784      1.00000
    138      -2.9393      1.00000
    139      -2.9049      1.00000
    140      -2.7440      1.00000
    141      -2.6297      1.00000
    142      -2.5423      1.00000
    143      -2.4361      1.00000
    144      -2.3115      1.00000
    145      -2.2021      1.00000
    146       0.4677      0.00000
    147       0.5578      0.00000
    148       0.6087      0.00000
    149       0.7248      0.00000
    150       0.7947      0.00000
    151       0.8478      0.00000
    152       2.1157      0.00000
    153       2.2565      0.00000
    154       2.3692      0.00000
    155       2.3901      0.00000
    156       2.4709      0.00000
    157       2.5470      0.00000
    158       2.7733      0.00000
    159       2.9526      0.00000
    160       3.3625      0.00000
    161       3.4582      0.00000
    162       3.5668      0.00000
    163       3.6678      0.00000
    164       3.7021      0.00000
    165       3.7837      0.00000
    166       3.8730      0.00000
    167       4.0449      0.00000
    168       4.2156      0.00000
    169       4.3085      0.00000
    170       4.4053      0.00000
    171       4.5542      0.00000
    172       4.6195      0.00000
    173       4.7794      0.00000
    174       4.9323      0.00000
    175       4.9775      0.00000
    176       5.0581      0.00000
    177       5.1552      0.00000
    178       5.2583      0.00000
    179       5.3632      0.00000
    180       5.5489      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8960      1.00000
      2     -24.8413      1.00000
      3     -24.7134      1.00000
      4     -24.6794      1.00000
      5     -24.6606      1.00000
      6     -24.4278      1.00000
      7     -22.9927      1.00000
      8     -22.8904      1.00000
      9     -22.8439      1.00000
     10     -22.8039      1.00000
     11     -22.7890      1.00000
     12     -22.7143      1.00000
     13     -22.4584      1.00000
     14     -22.4484      1.00000
     15     -22.4382      1.00000
     16     -22.4266      1.00000
     17     -22.3811      1.00000
     18     -22.1190      1.00000
     19     -20.8115      1.00000
     20     -18.4891      1.00000
     21     -18.4391      1.00000
     22     -18.3539      1.00000
     23     -16.2113      1.00000
     24     -16.0985      1.00000
     25     -16.0180      1.00000
     26     -15.9306      1.00000
     27     -15.8810      1.00000
     28     -15.8005      1.00000
     29     -13.3926      1.00000
     30     -13.1119      1.00000
     31     -13.0273      1.00000
     32     -12.9679      1.00000
     33     -12.8861      1.00000
     34     -12.8268      1.00000
     35     -12.0744      1.00000
     36     -12.0123      1.00000
     37     -11.9779      1.00000
     38     -11.7661      1.00000
     39     -11.4454      1.00000
     40     -11.3287      1.00000
     41     -10.9045      1.00000
     42     -10.7878      1.00000
     43     -10.6038      1.00000
     44     -10.2795      1.00000
     45     -10.1851      1.00000
     46     -10.0875      1.00000
     47      -9.9863      1.00000
     48      -9.8353      1.00000
     49      -9.7153      1.00000
     50      -9.6871      1.00000
     51      -9.6095      1.00000
     52      -9.4966      1.00000
     53      -9.3084      1.00000
     54      -9.2773      1.00000
     55      -9.1481      1.00000
     56      -9.0964      1.00000
     57      -8.9880      1.00000
     58      -8.8919      1.00000
     59      -8.8199      1.00000
     60      -8.7704      1.00000
     61      -8.6069      1.00000
     62      -8.5541      1.00000
     63      -8.3593      1.00000
     64      -8.1802      1.00000
     65      -8.0410      1.00000
     66      -8.0210      1.00000
     67      -7.9179      1.00000
     68      -7.8116      1.00000
     69      -7.7835      1.00000
     70      -7.6894      1.00000
     71      -7.6493      1.00000
     72      -7.6368      1.00000
     73      -7.6039      1.00000
     74      -7.4984      1.00000
     75      -7.4255      1.00000
     76      -7.3481      1.00000
     77      -7.1806      1.00000
     78      -7.0584      1.00000
     79      -6.9866      1.00000
     80      -6.9032      1.00000
     81      -6.8546      1.00000
     82      -6.8106      1.00000
     83      -6.7654      1.00000
     84      -6.6506      1.00000
     85      -6.6272      1.00000
     86      -6.4427      1.00000
     87      -6.3806      1.00000
     88      -6.0672      1.00000
     89      -6.0332      1.00000
     90      -5.8938      1.00000
     91      -5.8450      1.00000
     92      -5.7842      1.00000
     93      -5.7554      1.00000
     94      -5.6372      1.00000
     95      -5.6007      1.00000
     96      -5.5278      1.00000
     97      -5.3646      1.00000
     98      -5.3273      1.00000
     99      -5.2782      1.00000
    100      -5.2532      1.00000
    101      -5.2019      1.00000
    102      -5.1674      1.00000
    103      -5.0824      1.00000
    104      -4.9512      1.00000
    105      -4.9065      1.00000
    106      -4.8167      1.00000
    107      -4.7619      1.00000
    108      -4.5068      1.00000
    109      -4.4373      1.00000
    110      -4.3632      1.00000
    111      -4.3391      1.00000
    112      -4.3278      1.00000
    113      -4.2657      1.00000
    114      -4.2171      1.00000
    115      -4.1895      1.00000
    116      -4.1113      1.00000
    117      -4.0870      1.00000
    118      -3.9848      1.00000
    119      -3.9489      1.00000
    120      -3.9293      1.00000
    121      -3.8826      1.00000
    122      -3.8696      1.00000
    123      -3.8219      1.00000
    124      -3.8019      1.00000
    125      -3.7629      1.00000
    126      -3.7309      1.00000
    127      -3.6917      1.00000
    128      -3.6272      1.00000
    129      -3.5802      1.00000
    130      -3.5665      1.00000
    131      -3.5227      1.00000
    132      -3.4723      1.00000
    133      -3.3594      1.00000
    134      -3.1335      1.00000
    135      -3.0402      1.00000
    136      -3.0255      1.00000
    137      -2.9821      1.00000
    138      -2.9020      1.00000
    139      -2.8713      1.00000
    140      -2.7606      1.00000
    141      -2.5011      1.00000
    142      -2.3750      1.00000
    143      -2.3117      1.00000
    144      -2.2643      1.00000
    145      -2.2205      1.00000
    146       0.5338      0.00000
    147       0.5862      0.00000
    148       0.6096      0.00000
    149       0.6721      0.00000
    150       0.7242      0.00000
    151       0.7518      0.00000
    152       1.8533      0.00000
    153       2.1590      0.00000
    154       2.2241      0.00000
    155       2.2523      0.00000
    156       2.3086      0.00000
    157       2.5611      0.00000
    158       2.6018      0.00000
    159       2.7877      0.00000
    160       3.2842      0.00000
    161       3.5633      0.00000
    162       3.6419      0.00000
    163       3.6923      0.00000
    164       3.7423      0.00000
    165       3.9071      0.00000
    166       3.9775      0.00000
    167       4.1263      0.00000
    168       4.2816      0.00000
    169       4.4677      0.00000
    170       4.5539      0.00000
    171       4.7333      0.00000
    172       4.9147      0.00000
    173       5.0265      0.00000
    174       5.1125      0.00000
    175       5.2217      0.00000
    176       5.2576      0.00000
    177       5.3428      0.00000
    178       5.3806      0.00000
    179       5.6083      0.00000
    180       5.7217      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7439      1.00000
      2     -24.6667      1.00000
      3     -24.5655      1.00000
      4     -24.5136      1.00000
      5     -24.5064      1.00000
      6     -24.3040      1.00000
      7     -22.7699      1.00000
      8     -22.6922      1.00000
      9     -22.6651      1.00000
     10     -22.6346      1.00000
     11     -22.5827      1.00000
     12     -22.5452      1.00000
     13     -22.2773      1.00000
     14     -22.2576      1.00000
     15     -22.2378      1.00000
     16     -22.2233      1.00000
     17     -22.2043      1.00000
     18     -21.9677      1.00000
     19     -18.7283      1.00000
     20     -18.4271      1.00000
     21     -18.3841      1.00000
     22     -18.3079      1.00000
     23     -16.0976      1.00000
     24     -16.0589      1.00000
     25     -15.9505      1.00000
     26     -15.8581      1.00000
     27     -15.8008      1.00000
     28     -15.7392      1.00000
     29     -13.1743      1.00000
     30     -13.1330      1.00000
     31     -12.9318      1.00000
     32     -12.8897      1.00000
     33     -12.7970      1.00000
     34     -12.7116      1.00000
     35     -12.0110      1.00000
     36     -11.9723      1.00000
     37     -11.8795      1.00000
     38     -11.4114      1.00000
     39     -11.3581      1.00000
     40     -11.1333      1.00000
     41     -10.7091      1.00000
     42     -10.6494      1.00000
     43     -10.5360      1.00000
     44     -10.0497      1.00000
     45     -10.0111      1.00000
     46      -9.9418      1.00000
     47      -9.7144      1.00000
     48      -9.6365      1.00000
     49      -9.5986      1.00000
     50      -9.4669      1.00000
     51      -9.3926      1.00000
     52      -9.2525      1.00000
     53      -9.0911      1.00000
     54      -9.0597      1.00000
     55      -9.0350      1.00000
     56      -8.9223      1.00000
     57      -8.8837      1.00000
     58      -8.7921      1.00000
     59      -8.6409      1.00000
     60      -8.6184      1.00000
     61      -8.5885      1.00000
     62      -8.4052      1.00000
     63      -8.2340      1.00000
     64      -8.1197      1.00000
     65      -7.7855      1.00000
     66      -7.6726      1.00000
     67      -7.6509      1.00000
     68      -7.6149      1.00000
     69      -7.5925      1.00000
     70      -7.5597      1.00000
     71      -7.5139      1.00000
     72      -7.4907      1.00000
     73      -7.4500      1.00000
     74      -7.0782      1.00000
     75      -6.9922      1.00000
     76      -6.9339      1.00000
     77      -6.7421      1.00000
     78      -6.7045      1.00000
     79      -6.6384      1.00000
     80      -6.3197      1.00000
     81      -6.3054      1.00000
     82      -6.2314      1.00000
     83      -5.9883      1.00000
     84      -5.9113      1.00000
     85      -5.8557      1.00000
     86      -5.7583      1.00000
     87      -5.6679      1.00000
     88      -5.6102      1.00000
     89      -5.4763      1.00000
     90      -5.3677      1.00000
     91      -5.2517      1.00000
     92      -5.1829      1.00000
     93      -5.1599      1.00000
     94      -5.0686      1.00000
     95      -5.0305      1.00000
     96      -4.9594      1.00000
     97      -4.9051      1.00000
     98      -4.8635      1.00000
     99      -4.8384      1.00000
    100      -4.7403      1.00000
    101      -4.7146      1.00000
    102      -4.6117      1.00000
    103      -4.4966      1.00000
    104      -4.4494      1.00000
    105      -4.3931      1.00000
    106      -4.2723      1.00000
    107      -4.2173      1.00000
    108      -3.9626      1.00000
    109      -3.8930      1.00000
    110      -3.6771      1.00000
    111      -3.4965      1.00000
    112      -3.4419      1.00000
    113      -3.3817      1.00000
    114      -3.3257      1.00000
    115      -3.2721      1.00000
    116      -3.1868      1.00000
    117      -3.1006      1.00000
    118      -3.0514      1.00000
    119      -2.9931      1.00000
    120      -2.9470      1.00000
    121      -2.8968      1.00000
    122      -2.8463      1.00000
    123      -2.8298      1.00000
    124      -2.8000      1.00000
    125      -2.7824      1.00000
    126      -2.6303      1.00000
    127      -2.5288      1.00000
    128      -2.4816      1.00000
    129      -2.4357      1.00000
    130      -2.3530      1.00000
    131      -2.3181      1.00000
    132      -2.1132      0.00000
    133      -2.0637      0.00000
    134      -1.7288      0.00000
    135      -1.6160      0.00000
    136      -1.5955      0.00000
    137      -1.5362      0.00000
    138      -1.5186      0.00000
    139      -1.4799      0.00000
    140      -1.1364      0.00000
    141      -0.6964      0.00000
    142      -0.6650      0.00000
    143      -0.6247      0.00000
    144      -0.6131      0.00000
    145      -0.5742      0.00000
    146       0.6458      0.00000
    147       0.6813      0.00000
    148       0.7236      0.00000
    149       0.7677      0.00000
    150       0.8339      0.00000
    151       0.8799      0.00000
    152       2.1328      0.00000
    153       2.2835      0.00000
    154       2.3171      0.00000
    155       2.3515      0.00000
    156       2.3809      0.00000
    157       2.6235      0.00000
    158       2.9496      0.00000
    159       3.0715      0.00000
    160       3.4570      0.00000
    161       3.7089      0.00000
    162       3.7601      0.00000
    163       3.8077      0.00000
    164       3.9311      0.00000
    165       4.0235      0.00000
    166       4.0990      0.00000
    167       4.2017      0.00000
    168       4.3845      0.00000
    169       4.5772      0.00000
    170       4.6552      0.00000
    171       4.6901      0.00000
    172       4.9079      0.00000
    173       5.0349      0.00000
    174       5.1987      0.00000
    175       5.2393      0.00000
    176       5.3859      0.00000
    177       5.4330      0.00000
    178       5.4980      0.00000
    179       5.7291      0.00000
    180       5.8966      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6950      1.00000
      2     -24.6312      1.00000
      3     -24.6171      1.00000
      4     -24.5326      1.00000
      5     -24.5045      1.00000
      6     -24.3076      1.00000
      7     -22.7963      1.00000
      8     -22.7284      1.00000
      9     -22.6948      1.00000
     10     -22.6553      1.00000
     11     -22.5979      1.00000
     12     -22.5519      1.00000
     13     -22.2637      1.00000
     14     -22.2410      1.00000
     15     -22.2209      1.00000
     16     -22.1990      1.00000
     17     -22.1726      1.00000
     18     -21.9497      1.00000
     19     -18.7274      1.00000
     20     -18.4160      1.00000
     21     -18.3736      1.00000
     22     -18.3006      1.00000
     23     -16.0774      1.00000
     24     -16.0286      1.00000
     25     -15.9617      1.00000
     26     -15.8796      1.00000
     27     -15.8207      1.00000
     28     -15.7597      1.00000
     29     -13.1504      1.00000
     30     -13.0585      1.00000
     31     -13.0326      1.00000
     32     -12.9480      1.00000
     33     -12.7898      1.00000
     34     -12.7225      1.00000
     35     -12.0008      1.00000
     36     -11.9616      1.00000
     37     -11.8975      1.00000
     38     -11.3805      1.00000
     39     -11.3387      1.00000
     40     -11.1821      1.00000
     41     -10.6360      1.00000
     42     -10.5671      1.00000
     43     -10.4926      1.00000
     44     -10.1474      1.00000
     45     -10.1222      1.00000
     46     -10.0107      1.00000
     47      -9.7688      1.00000
     48      -9.6348      1.00000
     49      -9.5273      1.00000
     50      -9.4224      1.00000
     51      -9.3787      1.00000
     52      -9.2541      1.00000
     53      -9.1259      1.00000
     54      -9.0990      1.00000
     55      -8.9558      1.00000
     56      -8.8858      1.00000
     57      -8.8357      1.00000
     58      -8.7192      1.00000
     59      -8.6406      1.00000
     60      -8.5841      1.00000
     61      -8.4943      1.00000
     62      -8.3470      1.00000
     63      -8.2894      1.00000
     64      -8.1937      1.00000
     65      -7.9164      1.00000
     66      -7.8511      1.00000
     67      -7.7912      1.00000
     68      -7.7483      1.00000
     69      -7.6418      1.00000
     70      -7.5856      1.00000
     71      -7.5047      1.00000
     72      -7.4286      1.00000
     73      -7.3753      1.00000
     74      -7.0097      1.00000
     75      -6.9327      1.00000
     76      -6.8362      1.00000
     77      -6.5947      1.00000
     78      -6.5642      1.00000
     79      -6.4998      1.00000
     80      -6.3968      1.00000
     81      -6.3587      1.00000
     82      -6.2894      1.00000
     83      -6.0405      1.00000
     84      -5.9651      1.00000
     85      -5.9128      1.00000
     86      -5.6724      1.00000
     87      -5.6000      1.00000
     88      -5.4636      1.00000
     89      -5.3949      1.00000
     90      -5.3276      1.00000
     91      -5.2601      1.00000
     92      -5.2440      1.00000
     93      -5.2029      1.00000
     94      -5.1203      1.00000
     95      -5.0870      1.00000
     96      -4.9930      1.00000
     97      -4.9774      1.00000
     98      -4.8940      1.00000
     99      -4.7987      1.00000
    100      -4.7446      1.00000
    101      -4.6890      1.00000
    102      -4.6388      1.00000
    103      -4.5337      1.00000
    104      -4.3249      1.00000
    105      -4.2995      1.00000
    106      -4.2338      1.00000
    107      -4.1500      1.00000
    108      -4.0544      1.00000
    109      -3.9900      1.00000
    110      -3.6719      1.00000
    111      -3.5227      1.00000
    112      -3.4486      1.00000
    113      -3.4132      1.00000
    114      -3.3297      1.00000
    115      -3.2946      1.00000
    116      -3.1892      1.00000
    117      -3.1433      1.00000
    118      -3.0250      1.00000
    119      -2.9848      1.00000
    120      -2.9562      1.00000
    121      -2.9263      1.00000
    122      -2.8738      1.00000
    123      -2.8098      1.00000
    124      -2.7581      1.00000
    125      -2.7256      1.00000
    126      -2.6280      1.00000
    127      -2.5939      1.00000
    128      -2.5455      1.00000
    129      -2.5144      1.00000
    130      -2.3753      1.00000
    131      -2.2851      1.00000
    132      -2.1026      0.00000
    133      -2.0711      0.00000
    134      -1.7225      0.00000
    135      -1.5878      0.00000
    136      -1.5479      0.00000
    137      -1.5301      0.00000
    138      -1.5092      0.00000
    139      -1.4966      0.00000
    140      -1.1243      0.00000
    141      -0.8100      0.00000
    142      -0.7768      0.00000
    143      -0.7388      0.00000
    144      -0.6350      0.00000
    145      -0.5785      0.00000
    146       0.5830      0.00000
    147       0.6120      0.00000
    148       0.6728      0.00000
    149       0.9007      0.00000
    150       0.9464      0.00000
    151       1.0214      0.00000
    152       2.3976      0.00000
    153       2.4283      0.00000
    154       2.4636      0.00000
    155       2.5096      0.00000
    156       2.5729      0.00000
    157       2.7638      0.00000
    158       3.1231      0.00000
    159       3.2179      0.00000
    160       3.3406      0.00000
    161       3.5750      0.00000
    162       3.7360      0.00000
    163       3.7622      0.00000
    164       3.8279      0.00000
    165       3.8441      0.00000
    166       4.0912      0.00000
    167       4.1882      0.00000
    168       4.2707      0.00000
    169       4.3406      0.00000
    170       4.4267      0.00000
    171       4.5418      0.00000
    172       4.6257      0.00000
    173       4.8180      0.00000
    174       5.0319      0.00000
    175       5.0990      0.00000
    176       5.2020      0.00000
    177       5.3088      0.00000
    178       5.3624      0.00000
    179       5.4284      0.00000
    180       5.6103      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6951      1.00000
      2     -24.6313      1.00000
      3     -24.6169      1.00000
      4     -24.5326      1.00000
      5     -24.5046      1.00000
      6     -24.3076      1.00000
      7     -22.7961      1.00000
      8     -22.7285      1.00000
      9     -22.6972      1.00000
     10     -22.6481      1.00000
     11     -22.6067      1.00000
     12     -22.5479      1.00000
     13     -22.2634      1.00000
     14     -22.2420      1.00000
     15     -22.2207      1.00000
     16     -22.1985      1.00000
     17     -22.1727      1.00000
     18     -21.9497      1.00000
     19     -18.7274      1.00000
     20     -18.4164      1.00000
     21     -18.3737      1.00000
     22     -18.2999      1.00000
     23     -16.0841      1.00000
     24     -16.0326      1.00000
     25     -15.9500      1.00000
     26     -15.8773      1.00000
     27     -15.8207      1.00000
     28     -15.7622      1.00000
     29     -13.2005      1.00000
     30     -13.1172      1.00000
     31     -12.9734      1.00000
     32     -12.8654      1.00000
     33     -12.7926      1.00000
     34     -12.7270      1.00000
     35     -12.0007      1.00000
     36     -11.9582      1.00000
     37     -11.8862      1.00000
     38     -11.5272      1.00000
     39     -11.3713      1.00000
     40     -11.0787      1.00000
     41     -10.6299      1.00000
     42     -10.5458      1.00000
     43     -10.3718      1.00000
     44     -10.1985      1.00000
     45     -10.1347      1.00000
     46     -10.0010      1.00000
     47      -9.8260      1.00000
     48      -9.6937      1.00000
     49      -9.4820      1.00000
     50      -9.4087      1.00000
     51      -9.3559      1.00000
     52      -9.2688      1.00000
     53      -9.1765      1.00000
     54      -9.0684      1.00000
     55      -8.9901      1.00000
     56      -8.8811      1.00000
     57      -8.8138      1.00000
     58      -8.6950      1.00000
     59      -8.6689      1.00000
     60      -8.6203      1.00000
     61      -8.4218      1.00000
     62      -8.3737      1.00000
     63      -8.3212      1.00000
     64      -8.1323      1.00000
     65      -7.8808      1.00000
     66      -7.8567      1.00000
     67      -7.7989      1.00000
     68      -7.7661      1.00000
     69      -7.6919      1.00000
     70      -7.5786      1.00000
     71      -7.5057      1.00000
     72      -7.4163      1.00000
     73      -7.3488      1.00000
     74      -7.0266      1.00000
     75      -6.9349      1.00000
     76      -6.8273      1.00000
     77      -6.5936      1.00000
     78      -6.5666      1.00000
     79      -6.5075      1.00000
     80      -6.4121      1.00000
     81      -6.3532      1.00000
     82      -6.2618      1.00000
     83      -6.0559      1.00000
     84      -5.9476      1.00000
     85      -5.9230      1.00000
     86      -5.6926      1.00000
     87      -5.6183      1.00000
     88      -5.4730      1.00000
     89      -5.4002      1.00000
     90      -5.3013      1.00000
     91      -5.2600      1.00000
     92      -5.2478      1.00000
     93      -5.1799      1.00000
     94      -5.1097      1.00000
     95      -5.0776      1.00000
     96      -5.0152      1.00000
     97      -4.9723      1.00000
     98      -4.8619      1.00000
     99      -4.8508      1.00000
    100      -4.7468      1.00000
    101      -4.6585      1.00000
    102      -4.6465      1.00000
    103      -4.5318      1.00000
    104      -4.3387      1.00000
    105      -4.2697      1.00000
    106      -4.2379      1.00000
    107      -4.1668      1.00000
    108      -4.0581      1.00000
    109      -3.9786      1.00000
    110      -3.6773      1.00000
    111      -3.5128      1.00000
    112      -3.4545      1.00000
    113      -3.3985      1.00000
    114      -3.3255      1.00000
    115      -3.2861      1.00000
    116      -3.2244      1.00000
    117      -3.1664      1.00000
    118      -3.0243      1.00000
    119      -2.9848      1.00000
    120      -2.9511      1.00000
    121      -2.9130      1.00000
    122      -2.8807      1.00000
    123      -2.8091      1.00000
    124      -2.7652      1.00000
    125      -2.7079      1.00000
    126      -2.6296      1.00000
    127      -2.6229      1.00000
    128      -2.5366      1.00000
    129      -2.4711      1.00000
    130      -2.3866      1.00000
    131      -2.2949      1.00000
    132      -2.1018      0.00000
    133      -2.0716      0.00000
    134      -1.7229      0.00000
    135      -1.5815      0.00000
    136      -1.5527      0.00000
    137      -1.5389      0.00000
    138      -1.5203      0.00000
    139      -1.4798      0.00000
    140      -1.1229      0.00000
    141      -0.8315      0.00000
    142      -0.7955      0.00000
    143      -0.7394      0.00000
    144      -0.6189      0.00000
    145      -0.5421      0.00000
    146       0.5629      0.00000
    147       0.6032      0.00000
    148       0.6873      0.00000
    149       0.8729      0.00000
    150       0.9468      0.00000
    151       1.0543      0.00000
    152       2.3056      0.00000
    153       2.4263      0.00000
    154       2.4742      0.00000
    155       2.5203      0.00000
    156       2.7179      0.00000
    157       2.8187      0.00000
    158       3.0126      0.00000
    159       3.1736      0.00000
    160       3.4536      0.00000
    161       3.5448      0.00000
    162       3.6365      0.00000
    163       3.7248      0.00000
    164       3.7732      0.00000
    165       3.8229      0.00000
    166       3.9643      0.00000
    167       4.2464      0.00000
    168       4.3285      0.00000
    169       4.3912      0.00000
    170       4.5136      0.00000
    171       4.6566      0.00000
    172       4.7090      0.00000
    173       4.8801      0.00000
    174       5.0012      0.00000
    175       5.0482      0.00000
    176       5.1568      0.00000
    177       5.2396      0.00000
    178       5.3697      0.00000
    179       5.5333      0.00000
    180       5.6894      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7440      1.00000
      2     -24.6667      1.00000
      3     -24.5654      1.00000
      4     -24.5134      1.00000
      5     -24.5066      1.00000
      6     -24.3040      1.00000
      7     -22.7699      1.00000
      8     -22.6929      1.00000
      9     -22.6646      1.00000
     10     -22.6286      1.00000
     11     -22.5940      1.00000
     12     -22.5393      1.00000
     13     -22.2770      1.00000
     14     -22.2587      1.00000
     15     -22.2378      1.00000
     16     -22.2228      1.00000
     17     -22.2043      1.00000
     18     -21.9677      1.00000
     19     -18.7283      1.00000
     20     -18.4279      1.00000
     21     -18.3836      1.00000
     22     -18.3076      1.00000
     23     -16.1116      1.00000
     24     -16.0478      1.00000
     25     -15.9461      1.00000
     26     -15.8575      1.00000
     27     -15.7998      1.00000
     28     -15.7415      1.00000
     29     -13.2438      1.00000
     30     -13.1052      1.00000
     31     -12.9050      1.00000
     32     -12.8558      1.00000
     33     -12.7932      1.00000
     34     -12.7087      1.00000
     35     -12.0121      1.00000
     36     -11.9704      1.00000
     37     -11.8650      1.00000
     38     -11.5590      1.00000
     39     -11.3583      1.00000
     40     -11.0649      1.00000
     41     -10.6978      1.00000
     42     -10.6284      1.00000
     43     -10.4344      1.00000
     44     -10.1271      1.00000
     45     -10.0153      1.00000
     46      -9.9257      1.00000
     47      -9.7690      1.00000
     48      -9.6755      1.00000
     49      -9.5666      1.00000
     50      -9.4146      1.00000
     51      -9.3673      1.00000
     52      -9.3013      1.00000
     53      -9.1513      1.00000
     54      -9.0374      1.00000
     55      -9.0120      1.00000
     56      -8.9536      1.00000
     57      -8.8272      1.00000
     58      -8.7794      1.00000
     59      -8.6815      1.00000
     60      -8.6533      1.00000
     61      -8.5108      1.00000
     62      -8.4405      1.00000
     63      -8.2611      1.00000
     64      -8.0801      1.00000
     65      -7.7815      1.00000
     66      -7.6988      1.00000
     67      -7.6581      1.00000
     68      -7.5869      1.00000
     69      -7.5709      1.00000
     70      -7.5615      1.00000
     71      -7.5198      1.00000
     72      -7.4958      1.00000
     73      -7.4398      1.00000
     74      -7.0868      1.00000
     75      -7.0049      1.00000
     76      -6.9229      1.00000
     77      -6.7395      1.00000
     78      -6.7062      1.00000
     79      -6.6397      1.00000
     80      -6.3329      1.00000
     81      -6.2991      1.00000
     82      -6.2249      1.00000
     83      -5.9816      1.00000
     84      -5.9049      1.00000
     85      -5.8739      1.00000
     86      -5.7935      1.00000
     87      -5.6838      1.00000
     88      -5.5565      1.00000
     89      -5.4988      1.00000
     90      -5.3537      1.00000
     91      -5.2512      1.00000
     92      -5.1937      1.00000
     93      -5.1322      1.00000
     94      -5.0760      1.00000
     95      -5.0418      1.00000
     96      -4.9529      1.00000
     97      -4.9252      1.00000
     98      -4.8702      1.00000
     99      -4.8318      1.00000
    100      -4.7437      1.00000
    101      -4.6746      1.00000
    102      -4.6153      1.00000
    103      -4.5335      1.00000
    104      -4.4464      1.00000
    105      -4.3640      1.00000
    106      -4.2795      1.00000
    107      -4.1840      1.00000
    108      -3.9808      1.00000
    109      -3.9016      1.00000
    110      -3.6815      1.00000
    111      -3.4798      1.00000
    112      -3.4430      1.00000
    113      -3.3974      1.00000
    114      -3.3323      1.00000
    115      -3.2925      1.00000
    116      -3.2152      1.00000
    117      -3.0546      1.00000
    118      -3.0390      1.00000
    119      -2.9862      1.00000
    120      -2.9459      1.00000
    121      -2.8961      1.00000
    122      -2.8576      1.00000
    123      -2.8334      1.00000
    124      -2.7916      1.00000
    125      -2.7859      1.00000
    126      -2.6329      1.00000
    127      -2.5471      1.00000
    128      -2.4628      1.00000
    129      -2.4158      1.00000
    130      -2.4006      1.00000
    131      -2.2959      1.00000
    132      -2.1094      0.00000
    133      -2.0645      0.00000
    134      -1.7288      0.00000
    135      -1.6196      0.00000
    136      -1.5928      0.00000
    137      -1.5472      0.00000
    138      -1.5088      0.00000
    139      -1.4799      0.00000
    140      -1.1351      0.00000
    141      -0.7299      0.00000
    142      -0.6803      0.00000
    143      -0.6413      0.00000
    144      -0.5712      0.00000
    145      -0.5410      0.00000
    146       0.6289      0.00000
    147       0.6668      0.00000
    148       0.7303      0.00000
    149       0.7487      0.00000
    150       0.8384      0.00000
    151       0.9127      0.00000
    152       2.0806      0.00000
    153       2.2854      0.00000
    154       2.3303      0.00000
    155       2.3710      0.00000
    156       2.4249      0.00000
    157       2.7073      0.00000
    158       2.8314      0.00000
    159       3.0471      0.00000
    160       3.4626      0.00000
    161       3.6855      0.00000
    162       3.7597      0.00000
    163       3.8503      0.00000
    164       3.9346      0.00000
    165       3.9913      0.00000
    166       4.0424      0.00000
    167       4.2285      0.00000
    168       4.4180      0.00000
    169       4.5682      0.00000
    170       4.6237      0.00000
    171       4.8140      0.00000
    172       4.9887      0.00000
    173       5.0386      0.00000
    174       5.1642      0.00000
    175       5.2490      0.00000
    176       5.3284      0.00000
    177       5.4074      0.00000
    178       5.6644      0.00000
    179       5.7362      0.00000
    180       5.7947      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7440      1.00000
      2     -24.6665      1.00000
      3     -24.5657      1.00000
      4     -24.5137      1.00000
      5     -24.5062      1.00000
      6     -24.3040      1.00000
      7     -22.7699      1.00000
      8     -22.6918      1.00000
      9     -22.6644      1.00000
     10     -22.6364      1.00000
     11     -22.5832      1.00000
     12     -22.5440      1.00000
     13     -22.2776      1.00000
     14     -22.2575      1.00000
     15     -22.2377      1.00000
     16     -22.2231      1.00000
     17     -22.2045      1.00000
     18     -21.9677      1.00000
     19     -18.7283      1.00000
     20     -18.4321      1.00000
     21     -18.3784      1.00000
     22     -18.3083      1.00000
     23     -16.1341      1.00000
     24     -16.0144      1.00000
     25     -15.9563      1.00000
     26     -15.8577      1.00000
     27     -15.8020      1.00000
     28     -15.7395      1.00000
     29     -13.2934      1.00000
     30     -13.0028      1.00000
     31     -12.9444      1.00000
     32     -12.8621      1.00000
     33     -12.8122      1.00000
     34     -12.6915      1.00000
     35     -12.0092      1.00000
     36     -11.9377      1.00000
     37     -11.8908      1.00000
     38     -11.6425      1.00000
     39     -11.2554      1.00000
     40     -11.1156      1.00000
     41     -10.7068      1.00000
     42     -10.5772      1.00000
     43     -10.4381      1.00000
     44     -10.1360      1.00000
     45     -10.0286      1.00000
     46      -9.9223      1.00000
     47      -9.7770      1.00000
     48      -9.6434      1.00000
     49      -9.5538      1.00000
     50      -9.4654      1.00000
     51      -9.3874      1.00000
     52      -9.2866      1.00000
     53      -9.1371      1.00000
     54      -9.0822      1.00000
     55      -8.9832      1.00000
     56      -8.9344      1.00000
     57      -8.8780      1.00000
     58      -8.7569      1.00000
     59      -8.6812      1.00000
     60      -8.6502      1.00000
     61      -8.4932      1.00000
     62      -8.4378      1.00000
     63      -8.2466      1.00000
     64      -8.0807      1.00000
     65      -7.7466      1.00000
     66      -7.7194      1.00000
     67      -7.6745      1.00000
     68      -7.5977      1.00000
     69      -7.5834      1.00000
     70      -7.5571      1.00000
     71      -7.5157      1.00000
     72      -7.4893      1.00000
     73      -7.4471      1.00000
     74      -7.1033      1.00000
     75      -6.9812      1.00000
     76      -6.9165      1.00000
     77      -6.7420      1.00000
     78      -6.7023      1.00000
     79      -6.6418      1.00000
     80      -6.3378      1.00000
     81      -6.2932      1.00000
     82      -6.2315      1.00000
     83      -5.9813      1.00000
     84      -5.8988      1.00000
     85      -5.8812      1.00000
     86      -5.8137      1.00000
     87      -5.6530      1.00000
     88      -5.5880      1.00000
     89      -5.4890      1.00000
     90      -5.3670      1.00000
     91      -5.2325      1.00000
     92      -5.2011      1.00000
     93      -5.1328      1.00000
     94      -5.0807      1.00000
     95      -5.0208      1.00000
     96      -4.9479      1.00000
     97      -4.9156      1.00000
     98      -4.8732      1.00000
     99      -4.8344      1.00000
    100      -4.7421      1.00000
    101      -4.6719      1.00000
    102      -4.6204      1.00000
    103      -4.5352      1.00000
    104      -4.4662      1.00000
    105      -4.3394      1.00000
    106      -4.2666      1.00000
    107      -4.2166      1.00000
    108      -3.9849      1.00000
    109      -3.8836      1.00000
    110      -3.6960      1.00000
    111      -3.4704      1.00000
    112      -3.4515      1.00000
    113      -3.4115      1.00000
    114      -3.3471      1.00000
    115      -3.2778      1.00000
    116      -3.1712      1.00000
    117      -3.0889      1.00000
    118      -3.0458      1.00000
    119      -2.9725      1.00000
    120      -2.9220      1.00000
    121      -2.8979      1.00000
    122      -2.8808      1.00000
    123      -2.8225      1.00000
    124      -2.8008      1.00000
    125      -2.7858      1.00000
    126      -2.6340      1.00000
    127      -2.5493      1.00000
    128      -2.4565      1.00000
    129      -2.4365      1.00000
    130      -2.3731      1.00000
    131      -2.3041      1.00000
    132      -2.1081      0.00000
    133      -2.0647      0.00000
    134      -1.7327      0.00000
    135      -1.6210      0.00000
    136      -1.5982      0.00000
    137      -1.5239      0.00000
    138      -1.5206      0.00000
    139      -1.4820      0.00000
    140      -1.1368      0.00000
    141      -0.7182      0.00000
    142      -0.6641      0.00000
    143      -0.6330      0.00000
    144      -0.5987      0.00000
    145      -0.5477      0.00000
    146       0.6166      0.00000
    147       0.6686      0.00000
    148       0.7272      0.00000
    149       0.7583      0.00000
    150       0.8579      0.00000
    151       0.8976      0.00000
    152       2.0643      0.00000
    153       2.2878      0.00000
    154       2.3207      0.00000
    155       2.3637      0.00000
    156       2.4466      0.00000
    157       2.7503      0.00000
    158       2.8760      0.00000
    159       3.0207      0.00000
    160       3.4205      0.00000
    161       3.6664      0.00000
    162       3.6974      0.00000
    163       3.8007      0.00000
    164       3.8793      0.00000
    165       4.0322      0.00000
    166       4.0615      0.00000
    167       4.2625      0.00000
    168       4.4005      0.00000
    169       4.5727      0.00000
    170       4.7013      0.00000
    171       4.9087      0.00000
    172       4.9798      0.00000
    173       5.0883      0.00000
    174       5.2044      0.00000
    175       5.3016      0.00000
    176       5.3503      0.00000
    177       5.4392      0.00000
    178       5.5263      0.00000
    179       5.7167      0.00000
    180       5.7903      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6951      1.00000
      2     -24.6310      1.00000
      3     -24.6171      1.00000
      4     -24.5329      1.00000
      5     -24.5043      1.00000
      6     -24.3076      1.00000
      7     -22.7973      1.00000
      8     -22.7234      1.00000
      9     -22.6969      1.00000
     10     -22.6578      1.00000
     11     -22.6003      1.00000
     12     -22.5487      1.00000
     13     -22.2656      1.00000
     14     -22.2386      1.00000
     15     -22.2216      1.00000
     16     -22.1990      1.00000
     17     -22.1726      1.00000
     18     -21.9497      1.00000
     19     -18.7274      1.00000
     20     -18.4161      1.00000
     21     -18.3737      1.00000
     22     -18.3003      1.00000
     23     -16.0871      1.00000
     24     -16.0279      1.00000
     25     -15.9564      1.00000
     26     -15.8731      1.00000
     27     -15.8208      1.00000
     28     -15.7606      1.00000
     29     -13.2329      1.00000
     30     -13.1384      1.00000
     31     -12.9118      1.00000
     32     -12.8291      1.00000
     33     -12.8218      1.00000
     34     -12.7278      1.00000
     35     -12.0063      1.00000
     36     -11.9564      1.00000
     37     -11.8907      1.00000
     38     -11.5556      1.00000
     39     -11.3658      1.00000
     40     -11.0569      1.00000
     41     -10.6801      1.00000
     42     -10.4823      1.00000
     43     -10.3987      1.00000
     44     -10.2194      1.00000
     45     -10.0769      1.00000
     46     -10.0183      1.00000
     47      -9.8099      1.00000
     48      -9.7224      1.00000
     49      -9.4947      1.00000
     50      -9.4045      1.00000
     51      -9.3331      1.00000
     52      -9.2828      1.00000
     53      -9.2417      1.00000
     54      -9.0070      1.00000
     55      -8.9674      1.00000
     56      -8.8941      1.00000
     57      -8.7564      1.00000
     58      -8.7426      1.00000
     59      -8.6680      1.00000
     60      -8.5796      1.00000
     61      -8.4725      1.00000
     62      -8.4065      1.00000
     63      -8.2581      1.00000
     64      -8.1541      1.00000
     65      -7.9193      1.00000
     66      -7.8801      1.00000
     67      -7.7941      1.00000
     68      -7.7561      1.00000
     69      -7.7076      1.00000
     70      -7.5983      1.00000
     71      -7.4300      1.00000
     72      -7.4026      1.00000
     73      -7.3467      1.00000
     74      -7.0728      1.00000
     75      -6.8807      1.00000
     76      -6.8523      1.00000
     77      -6.5986      1.00000
     78      -6.5662      1.00000
     79      -6.5021      1.00000
     80      -6.4332      1.00000
     81      -6.3272      1.00000
     82      -6.2772      1.00000
     83      -6.0504      1.00000
     84      -5.9703      1.00000
     85      -5.8787      1.00000
     86      -5.7653      1.00000
     87      -5.5940      1.00000
     88      -5.4465      1.00000
     89      -5.3825      1.00000
     90      -5.2953      1.00000
     91      -5.2803      1.00000
     92      -5.2413      1.00000
     93      -5.1861      1.00000
     94      -5.1201      1.00000
     95      -5.0752      1.00000
     96      -5.0172      1.00000
     97      -4.9599      1.00000
     98      -4.8880      1.00000
     99      -4.8273      1.00000
    100      -4.7493      1.00000
    101      -4.6708      1.00000
    102      -4.6282      1.00000
    103      -4.5186      1.00000
    104      -4.3455      1.00000
    105      -4.3025      1.00000
    106      -4.2307      1.00000
    107      -4.1572      1.00000
    108      -4.0610      1.00000
    109      -3.9730      1.00000
    110      -3.7002      1.00000
    111      -3.5086      1.00000
    112      -3.4542      1.00000
    113      -3.3858      1.00000
    114      -3.3083      1.00000
    115      -3.2934      1.00000
    116      -3.2120      1.00000
    117      -3.1916      1.00000
    118      -3.0301      1.00000
    119      -2.9838      1.00000
    120      -2.9341      1.00000
    121      -2.9124      1.00000
    122      -2.8704      1.00000
    123      -2.8315      1.00000
    124      -2.7634      1.00000
    125      -2.6896      1.00000
    126      -2.6457      1.00000
    127      -2.6009      1.00000
    128      -2.5355      1.00000
    129      -2.4842      1.00000
    130      -2.3924      1.00000
    131      -2.2938      1.00000
    132      -2.1014      0.00000
    133      -2.0718      0.00000
    134      -1.7321      0.00000
    135      -1.5805      0.00000
    136      -1.5653      0.00000
    137      -1.5370      0.00000
    138      -1.5089      0.00000
    139      -1.4821      0.00000
    140      -1.1253      0.00000
    141      -0.8322      0.00000
    142      -0.7858      0.00000
    143      -0.7095      0.00000
    144      -0.6485      0.00000
    145      -0.5410      0.00000
    146       0.5432      0.00000
    147       0.6321      0.00000
    148       0.6772      0.00000
    149       0.8639      0.00000
    150       0.9560      0.00000
    151       1.0531      0.00000
    152       2.3483      0.00000
    153       2.4406      0.00000
    154       2.4551      0.00000
    155       2.5097      0.00000
    156       2.6102      0.00000
    157       2.8549      0.00000
    158       3.0258      0.00000
    159       3.2148      0.00000
    160       3.4693      0.00000
    161       3.5330      0.00000
    162       3.6385      0.00000
    163       3.7329      0.00000
    164       3.7774      0.00000
    165       3.8785      0.00000
    166       3.9731      0.00000
    167       4.1680      0.00000
    168       4.2801      0.00000
    169       4.3866      0.00000
    170       4.4748      0.00000
    171       4.6386      0.00000
    172       4.8293      0.00000
    173       4.8943      0.00000
    174       4.9853      0.00000
    175       5.0653      0.00000
    176       5.1195      0.00000
    177       5.1965      0.00000
    178       5.4005      0.00000
    179       5.5116      0.00000
    180       5.7110      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.6951      1.00000
      2     -24.6310      1.00000
      3     -24.6171      1.00000
      4     -24.5329      1.00000
      5     -24.5043      1.00000
      6     -24.3076      1.00000
      7     -22.7974      1.00000
      8     -22.7216      1.00000
      9     -22.7008      1.00000
     10     -22.6529      1.00000
     11     -22.6046      1.00000
     12     -22.5471      1.00000
     13     -22.2654      1.00000
     14     -22.2395      1.00000
     15     -22.2210      1.00000
     16     -22.1990      1.00000
     17     -22.1726      1.00000
     18     -21.9497      1.00000
     19     -18.7274      1.00000
     20     -18.4158      1.00000
     21     -18.3741      1.00000
     22     -18.3002      1.00000
     23     -16.0844      1.00000
     24     -16.0340      1.00000
     25     -15.9519      1.00000
     26     -15.8745      1.00000
     27     -15.8185      1.00000
     28     -15.7626      1.00000
     29     -13.2388      1.00000
     30     -13.1341      1.00000
     31     -12.9046      1.00000
     32     -12.8365      1.00000
     33     -12.7798      1.00000
     34     -12.7690      1.00000
     35     -12.0085      1.00000
     36     -11.9552      1.00000
     37     -11.8989      1.00000
     38     -11.5423      1.00000
     39     -11.3550      1.00000
     40     -11.0701      1.00000
     41     -10.6762      1.00000
     42     -10.4980      1.00000
     43     -10.3991      1.00000
     44     -10.2115      1.00000
     45     -10.0846      1.00000
     46     -10.0081      1.00000
     47      -9.7890      1.00000
     48      -9.7406      1.00000
     49      -9.4913      1.00000
     50      -9.4158      1.00000
     51      -9.3216      1.00000
     52      -9.3105      1.00000
     53      -9.2108      1.00000
     54      -9.0113      1.00000
     55      -8.9727      1.00000
     56      -8.8864      1.00000
     57      -8.7756      1.00000
     58      -8.7291      1.00000
     59      -8.6702      1.00000
     60      -8.5810      1.00000
     61      -8.4772      1.00000
     62      -8.3913      1.00000
     63      -8.2751      1.00000
     64      -8.1450      1.00000
     65      -7.9189      1.00000
     66      -7.8776      1.00000
     67      -7.8048      1.00000
     68      -7.7480      1.00000
     69      -7.7087      1.00000
     70      -7.5952      1.00000
     71      -7.4400      1.00000
     72      -7.3970      1.00000
     73      -7.3446      1.00000
     74      -7.0680      1.00000
     75      -6.8969      1.00000
     76      -6.8407      1.00000
     77      -6.5993      1.00000
     78      -6.5661      1.00000
     79      -6.5031      1.00000
     80      -6.4320      1.00000
     81      -6.3322      1.00000
     82      -6.2685      1.00000
     83      -6.0596      1.00000
     84      -5.9649      1.00000
     85      -5.8765      1.00000
     86      -5.7652      1.00000
     87      -5.5971      1.00000
     88      -5.4399      1.00000
     89      -5.3880      1.00000
     90      -5.3017      1.00000
     91      -5.2718      1.00000
     92      -5.2453      1.00000
     93      -5.1883      1.00000
     94      -5.1139      1.00000
     95      -5.0817      1.00000
     96      -5.0173      1.00000
     97      -4.9659      1.00000
     98      -4.8722      1.00000
     99      -4.8224      1.00000
    100      -4.7586      1.00000
    101      -4.6696      1.00000
    102      -4.6293      1.00000
    103      -4.5264      1.00000
    104      -4.3502      1.00000
    105      -4.2847      1.00000
    106      -4.2275      1.00000
    107      -4.1595      1.00000
    108      -4.0697      1.00000
    109      -3.9678      1.00000
    110      -3.7066      1.00000
    111      -3.5023      1.00000
    112      -3.4566      1.00000
    113      -3.3835      1.00000
    114      -3.3303      1.00000
    115      -3.2680      1.00000
    116      -3.2441      1.00000
    117      -3.1695      1.00000
    118      -3.0273      1.00000
    119      -2.9571      1.00000
    120      -2.9489      1.00000
    121      -2.9186      1.00000
    122      -2.8689      1.00000
    123      -2.8319      1.00000
    124      -2.7522      1.00000
    125      -2.7093      1.00000
    126      -2.6423      1.00000
    127      -2.6110      1.00000
    128      -2.5197      1.00000
    129      -2.5102      1.00000
    130      -2.3702      1.00000
    131      -2.2987      1.00000
    132      -2.1005      0.00000
    133      -2.0719      0.00000
    134      -1.7319      0.00000
    135      -1.5824      0.00000
    136      -1.5639      0.00000
    137      -1.5423      0.00000
    138      -1.4984      0.00000
    139      -1.4847      0.00000
    140      -1.1249      0.00000
    141      -0.8202      0.00000
    142      -0.7997      0.00000
    143      -0.7249      0.00000
    144      -0.6236      0.00000
    145      -0.5512      0.00000
    146       0.5467      0.00000
    147       0.6280      0.00000
    148       0.6766      0.00000
    149       0.8711      0.00000
    150       0.9469      0.00000
    151       1.0570      0.00000
    152       2.3513      0.00000
    153       2.4117      0.00000
    154       2.4823      0.00000
    155       2.5059      0.00000
    156       2.6290      0.00000
    157       2.8366      0.00000
    158       3.0190      0.00000
    159       3.2144      0.00000
    160       3.4529      0.00000
    161       3.5409      0.00000
    162       3.6594      0.00000
    163       3.7425      0.00000
    164       3.7724      0.00000
    165       3.8790      0.00000
    166       3.9713      0.00000
    167       4.1502      0.00000
    168       4.2816      0.00000
    169       4.4117      0.00000
    170       4.5055      0.00000
    171       4.6590      0.00000
    172       4.7365      0.00000
    173       4.8892      0.00000
    174       5.0006      0.00000
    175       5.0493      0.00000
    176       5.1506      0.00000
    177       5.2517      0.00000
    178       5.3845      0.00000
    179       5.4690      0.00000
    180       5.6344      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.7440      1.00000
      2     -24.6665      1.00000
      3     -24.5657      1.00000
      4     -24.5137      1.00000
      5     -24.5062      1.00000
      6     -24.3040      1.00000
      7     -22.7698      1.00000
      8     -22.6921      1.00000
      9     -22.6674      1.00000
     10     -22.6275      1.00000
     11     -22.5925      1.00000
     12     -22.5403      1.00000
     13     -22.2773      1.00000
     14     -22.2585      1.00000
     15     -22.2372      1.00000
     16     -22.2233      1.00000
     17     -22.2043      1.00000
     18     -21.9677      1.00000
     19     -18.7283      1.00000
     20     -18.4319      1.00000
     21     -18.3788      1.00000
     22     -18.3082      1.00000
     23     -16.1333      1.00000
     24     -16.0177      1.00000
     25     -15.9536      1.00000
     26     -15.8579      1.00000
     27     -15.8002      1.00000
     28     -15.7412      1.00000
     29     -13.2942      1.00000
     30     -13.0123      1.00000
     31     -12.9320      1.00000
     32     -12.8655      1.00000
     33     -12.7876      1.00000
     34     -12.7156      1.00000
     35     -12.0093      1.00000
     36     -11.9395      1.00000
     37     -11.9004      1.00000
     38     -11.6269      1.00000
     39     -11.2354      1.00000
     40     -11.1380      1.00000
     41     -10.7020      1.00000
     42     -10.5847      1.00000
     43     -10.4449      1.00000
     44     -10.1336      1.00000
     45     -10.0231      1.00000
     46      -9.9199      1.00000
     47      -9.7666      1.00000
     48      -9.6656      1.00000
     49      -9.5222      1.00000
     50      -9.4788      1.00000
     51      -9.4012      1.00000
     52      -9.2828      1.00000
     53      -9.1284      1.00000
     54      -9.0872      1.00000
     55      -8.9952      1.00000
     56      -8.9399      1.00000
     57      -8.8470      1.00000
     58      -8.7616      1.00000
     59      -8.6932      1.00000
     60      -8.6540      1.00000
     61      -8.4855      1.00000
     62      -8.4311      1.00000
     63      -8.2627      1.00000
     64      -8.0746      1.00000
     65      -7.7708      1.00000
     66      -7.6962      1.00000
     67      -7.6623      1.00000
     68      -7.6035      1.00000
     69      -7.5803      1.00000
     70      -7.5644      1.00000
     71      -7.5177      1.00000
     72      -7.4922      1.00000
     73      -7.4417      1.00000
     74      -7.0986      1.00000
     75      -6.9909      1.00000
     76      -6.9119      1.00000
     77      -6.7423      1.00000
     78      -6.7028      1.00000
     79      -6.6410      1.00000
     80      -6.3376      1.00000
     81      -6.2978      1.00000
     82      -6.2254      1.00000
     83      -5.9870      1.00000
     84      -5.9005      1.00000
     85      -5.8671      1.00000
     86      -5.8136      1.00000
     87      -5.6835      1.00000
     88      -5.5610      1.00000
     89      -5.5013      1.00000
     90      -5.3504      1.00000
     91      -5.2459      1.00000
     92      -5.1826      1.00000
     93      -5.1583      1.00000
     94      -5.0568      1.00000
     95      -5.0325      1.00000
     96      -4.9455      1.00000
     97      -4.9185      1.00000
     98      -4.8901      1.00000
     99      -4.8141      1.00000
    100      -4.7572      1.00000
    101      -4.6805      1.00000
    102      -4.6105      1.00000
    103      -4.5203      1.00000
    104      -4.4504      1.00000
    105      -4.3576      1.00000
    106      -4.2858      1.00000
    107      -4.1896      1.00000
    108      -3.9904      1.00000
    109      -3.8907      1.00000
    110      -3.6970      1.00000
    111      -3.5077      1.00000
    112      -3.4467      1.00000
    113      -3.3937      1.00000
    114      -3.3294      1.00000
    115      -3.2526      1.00000
    116      -3.1694      1.00000
    117      -3.1091      1.00000
    118      -3.0418      1.00000
    119      -2.9817      1.00000
    120      -2.9259      1.00000
    121      -2.9089      1.00000
    122      -2.8751      1.00000
    123      -2.8170      1.00000
    124      -2.8084      1.00000
    125      -2.7800      1.00000
    126      -2.6270      1.00000
    127      -2.5523      1.00000
    128      -2.4676      1.00000
    129      -2.4326      1.00000
    130      -2.3671      1.00000
    131      -2.3030      1.00000
    132      -2.1089      0.00000
    133      -2.0646      0.00000
    134      -1.7345      0.00000
    135      -1.6150      0.00000
    136      -1.6042      0.00000
    137      -1.5331      0.00000
    138      -1.5073      0.00000
    139      -1.4827      0.00000
    140      -1.1365      0.00000
    141      -0.7105      0.00000
    142      -0.6750      0.00000
    143      -0.6390      0.00000
    144      -0.5907      0.00000
    145      -0.5479      0.00000
    146       0.6208      0.00000
    147       0.6668      0.00000
    148       0.7163      0.00000
    149       0.7694      0.00000
    150       0.8497      0.00000
    151       0.9036      0.00000
    152       2.0647      0.00000
    153       2.2818      0.00000
    154       2.3240      0.00000
    155       2.3674      0.00000
    156       2.4504      0.00000
    157       2.7531      0.00000
    158       2.8509      0.00000
    159       3.0366      0.00000
    160       3.4124      0.00000
    161       3.6589      0.00000
    162       3.7254      0.00000
    163       3.8038      0.00000
    164       3.8455      0.00000
    165       4.0371      0.00000
    166       4.1225      0.00000
    167       4.2376      0.00000
    168       4.4108      0.00000
    169       4.5645      0.00000
    170       4.6586      0.00000
    171       4.8513      0.00000
    172       5.0190      0.00000
    173       5.1570      0.00000
    174       5.2042      0.00000
    175       5.3076      0.00000
    176       5.3374      0.00000
    177       5.4537      0.00000
    178       5.5041      0.00000
    179       5.6836      0.00000
    180       5.7605      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
-10.473   0.091   0.251   0.135   0.005 -10.726   0.087   0.239
  0.091 -10.490   0.086   0.002  -0.127   0.087 -10.743   0.082
  0.251   0.086 -10.239   0.067  -0.174   0.239   0.082 -10.503
  0.135   0.002   0.067 -10.538  -0.080   0.129   0.002   0.064
  0.005  -0.127  -0.174  -0.080 -10.518   0.004  -0.121  -0.166
-10.726   0.087   0.239   0.129   0.004 -10.927   0.083   0.229
  0.087 -10.743   0.082   0.002  -0.121   0.083 -10.942   0.078
  0.239   0.082 -10.503   0.064  -0.166   0.229   0.078 -10.714
  0.129   0.002   0.064 -10.789  -0.077   0.123   0.002   0.062
  0.004  -0.121  -0.166  -0.077 -10.770   0.004  -0.116  -0.159
  0.038  -0.040  -0.016  -0.006  -0.023   0.037  -0.039  -0.016
  0.066  -0.070  -0.029  -0.011  -0.040   0.065  -0.068  -0.028
 -0.010   0.008   0.005   0.003   0.007  -0.011   0.008   0.005
  0.003  -0.003   0.004  -0.003  -0.001   0.003  -0.003   0.003
 -0.005   0.003   0.004   0.005   0.001  -0.005   0.003   0.004
 -0.015   0.011   0.010   0.004   0.014  -0.015   0.011   0.010
  0.004  -0.009   0.005  -0.005  -0.002   0.004  -0.009   0.005
 -0.012   0.004   0.006   0.008  -0.001  -0.012   0.004   0.006
 pseudopotential strength for first ion, spin component:           2
 -8.906  -0.028  -0.014   0.051  -0.005  -9.236  -0.027  -0.014
 -0.028  -8.856   0.021  -0.130  -0.055  -0.027  -9.187   0.020
 -0.014   0.021  -8.898  -0.029   0.019  -0.014   0.020  -9.228
  0.051  -0.130  -0.029  -8.654   0.081   0.049  -0.126  -0.028
 -0.005  -0.055   0.019   0.081  -8.867  -0.005  -0.052   0.018
 -9.236  -0.027  -0.014   0.049  -0.005  -9.509  -0.026  -0.013
 -0.027  -9.187   0.020  -0.126  -0.052  -0.026  -9.461   0.019
 -0.014   0.020  -9.228  -0.028   0.018  -0.013   0.019  -9.501
  0.049  -0.126  -0.028  -8.993   0.078   0.047  -0.121  -0.027
 -0.005  -0.052   0.018   0.078  -9.198  -0.004  -0.050   0.018
  0.007  -0.008  -0.003  -0.001  -0.004   0.007  -0.008  -0.003
  0.010  -0.013  -0.005  -0.001  -0.006   0.010  -0.013  -0.005
  0.010  -0.005  -0.013  -0.003  -0.021   0.009  -0.004  -0.012
 -0.003   0.018   0.001   0.003   0.000  -0.003   0.017   0.001
  0.020  -0.003  -0.005  -0.004   0.001   0.019  -0.003  -0.004
  0.013  -0.006  -0.016  -0.004  -0.024   0.012  -0.005  -0.014
 -0.004   0.020   0.002   0.003   0.001  -0.004   0.019   0.002
  0.023  -0.004  -0.006  -0.004  -0.000   0.021  -0.004  -0.005
 total augmentation occupancy for first ion, spin component:           1
  8.130  -1.806  -1.461  -0.800  -2.023  -5.973   2.013   1.898   0.967   2.068  -0.888   0.075   0.744  -0.312   0.322  -0.103
 -1.806   6.894   1.162  -0.377   0.977   2.018  -4.726  -1.100   0.447  -1.143   0.761  -0.099  -0.347   0.143  -0.345   0.040
 -1.461   1.162   6.552   0.691   1.002   1.898  -1.095  -3.984  -0.559  -1.297   0.325  -0.043  -0.344   0.327  -0.298   0.026
 -0.800  -0.377   0.691   8.237   1.417   0.955   0.458  -0.558  -6.293  -1.618   0.014   0.004  -0.322  -0.045  -0.137   0.038
 -2.023   0.977   1.002   1.417   6.663   2.062  -1.140  -1.297  -1.614  -4.568   0.327  -0.031  -0.411   0.093  -0.309   0.029
 -5.973   2.018   1.898   0.955   2.062   5.533  -2.157  -2.180  -1.076  -2.112   0.981  -0.119  -0.814   0.339  -0.398   0.124
  2.013  -4.726  -1.095   0.458  -1.140  -2.157   4.225   1.077  -0.441   1.268  -0.805   0.131   0.389  -0.205   0.359  -0.055
  1.898  -1.100  -3.984  -0.558  -1.297  -2.180   1.077   3.266   0.488   1.480  -0.379   0.053   0.405  -0.321   0.321  -0.049
  0.967   0.447  -0.559  -6.293  -1.614  -1.076  -0.441   0.488   5.865   1.720  -0.060  -0.002   0.349   0.030   0.162  -0.048
  2.068  -1.143  -1.297  -1.618  -4.568  -2.112   1.268   1.480   1.720   4.138  -0.388   0.048   0.499  -0.108   0.317  -0.059
 -0.888   0.761   0.325   0.014   0.327   0.981  -0.805  -0.379  -0.060  -0.388   2.191  -0.420  -0.327   0.047  -0.147   0.068
  0.075  -0.099  -0.043   0.004  -0.031  -0.119   0.131   0.053  -0.002   0.048  -0.420   0.120   0.058  -0.007   0.030  -0.021
  0.744  -0.347  -0.344  -0.322  -0.411  -0.814   0.389   0.405   0.349   0.499  -0.327   0.058   0.426  -0.068   0.083  -0.070
 -0.312   0.143   0.327  -0.045   0.093   0.339  -0.205  -0.321   0.030  -0.108   0.047  -0.007  -0.068   0.347  -0.004   0.013
  0.322  -0.345  -0.298  -0.137  -0.309  -0.398   0.359   0.321   0.162   0.317  -0.147   0.030   0.083  -0.004   0.368  -0.014
 -0.103   0.040   0.026   0.038   0.029   0.124  -0.055  -0.049  -0.048  -0.059   0.068  -0.021  -0.070   0.013  -0.014   0.017
  0.040   0.012  -0.041   0.017  -0.017  -0.049   0.011   0.044  -0.015   0.019  -0.009   0.004   0.013  -0.055  -0.000  -0.004
 -0.009   0.042   0.040   0.001   0.047   0.038  -0.051  -0.049  -0.011  -0.051   0.032  -0.011  -0.014  -0.000  -0.059   0.005
 total augmentation occupancy for first ion, spin component:           2
  4.888  -1.377  -2.217  -0.938  -0.909  -3.474   1.073   1.615   0.709   0.798  -0.172  -0.087   0.281  -0.126   0.188   0.022
 -1.377   4.555   0.068  -0.387   1.119   1.066  -3.100  -0.148   0.206  -0.880   0.114   0.055  -0.150   0.113  -0.090  -0.015
 -2.217   0.068   2.926  -0.339   1.579   1.617  -0.153  -2.028   0.172  -1.149   0.103   0.043  -0.186   0.056  -0.103  -0.019
 -0.938  -0.387  -0.339   5.907   1.298   0.723   0.194   0.172  -4.011  -0.957   0.071   0.032  -0.132   0.007  -0.088  -0.009
 -0.909   1.119   1.579   1.298   4.908   0.804  -0.884  -1.148  -0.962  -3.383   0.125   0.055  -0.231   0.067  -0.106  -0.029
 -3.474   1.066   1.617   0.723   0.804   2.383  -0.830  -1.172  -0.542  -0.688   0.120   0.065  -0.208   0.094  -0.133  -0.014
  1.073  -3.100  -0.153   0.194  -0.884  -0.830   2.023   0.186  -0.103   0.685  -0.081  -0.043   0.114  -0.074   0.070   0.009
  1.615  -0.148  -2.028   0.172  -1.148  -1.172   0.186   1.324  -0.068   0.834  -0.074  -0.030   0.134  -0.046   0.076   0.011
  0.709   0.206   0.172  -4.011  -0.962  -0.542  -0.103  -0.068   2.651   0.719  -0.052  -0.019   0.098  -0.005   0.063   0.006
  0.798  -0.880  -1.149  -0.957  -3.383  -0.688   0.685   0.834   0.719   2.240  -0.092  -0.039   0.164  -0.053   0.086   0.018
 -0.172   0.114   0.103   0.071   0.125   0.120  -0.081  -0.074  -0.052  -0.092  -0.189   0.073  -0.004   0.009  -0.007   0.001
 -0.087   0.055   0.043   0.032   0.055   0.065  -0.043  -0.030  -0.019  -0.039   0.073  -0.014  -0.009   0.001  -0.003  -0.001
  0.281  -0.150  -0.186  -0.132  -0.231  -0.208   0.114   0.134   0.098   0.164  -0.004  -0.009   0.021  -0.012   0.019   0.004
 -0.126   0.113   0.056   0.007   0.067   0.094  -0.074  -0.046  -0.005  -0.053   0.009   0.001  -0.012  -0.007  -0.008  -0.000
  0.188  -0.090  -0.103  -0.088  -0.106  -0.133   0.070   0.076   0.063   0.086  -0.007  -0.003   0.019  -0.008  -0.001  -0.000
  0.022  -0.015  -0.019  -0.009  -0.029  -0.014   0.009   0.011   0.006   0.018   0.001  -0.001   0.004  -0.000  -0.000  -0.000
 -0.009   0.018   0.004   0.001   0.003   0.006  -0.010  -0.004   0.000  -0.002  -0.001   0.001  -0.000   0.005   0.001  -0.000
  0.025  -0.010  -0.012  -0.013  -0.008  -0.015   0.007   0.008   0.009   0.007   0.001  -0.001   0.000   0.000   0.005   0.001


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.409   0.551   8.124   9.083
  2        0.342   0.426   8.209   8.977
  3        0.340   0.427   8.206   8.974
  4        0.335   0.416   8.213   8.964
  5        0.336   0.417   8.214   8.967
  6        0.339   0.422   8.215   8.977
  7        0.637   0.047   0.000   0.684
  8        0.637   0.047   0.000   0.684
  9        0.637   0.047   0.000   0.684
 10        0.638   0.049   0.000   0.687
 11        0.637   0.049   0.000   0.687
 12        0.637   0.050   0.000   0.687
 13        0.856   1.700   0.000   2.556
 14        0.855   1.700   0.000   2.555
 15        0.856   1.702   0.000   2.558
 16        0.855   1.701   0.000   2.556
 17        0.855   1.700   0.000   2.555
 18        0.854   1.698   0.000   2.552
 19        0.869   1.790   0.000   2.658
 20        0.870   1.788   0.000   2.658
 21        0.870   1.786   0.000   2.656
 22        0.858   1.801   0.000   2.659
 23        0.859   1.800   0.000   2.659
 24        0.859   1.802   0.000   2.662
 25        0.859   1.800   0.000   2.659
 26        0.859   1.802   0.000   2.660
 27        0.858   1.802   0.000   2.660
 28        0.861   1.695   0.000   2.556
 29        0.862   1.696   0.000   2.558
 30        0.863   1.702   0.000   2.566
 31        0.862   1.697   0.000   2.559
 32        0.862   1.699   0.000   2.561
 33        0.862   1.696   0.000   2.558
 34        0.879   1.767   0.000   2.646
 35        0.879   1.769   0.000   2.648
 36        0.880   1.769   0.000   2.648
 37        1.554   3.546   0.000   5.100
 38        1.555   3.541   0.000   5.096
 39        1.562   3.519   0.000   5.081
 40        1.553   3.549   0.000   5.102
 41        1.553   3.548   0.000   5.101
 42        1.552   3.546   0.000   5.098
 43        1.565   3.583   0.000   5.148
 44        1.566   3.576   0.000   5.142
 45        1.563   3.592   0.000   5.155
 46        1.562   3.592   0.000   5.154
 47        1.562   3.591   0.000   5.154
 48        1.562   3.590   0.000   5.152
 49        1.571   3.563   0.000   5.134
 50        1.571   3.561   0.000   5.133
 51        1.575   3.560   0.000   5.135
 52        1.571   3.564   0.000   5.134
 53        1.571   3.566   0.000   5.136
 54        1.570   3.564   0.000   5.135
 55        1.606   3.173   0.000   4.778
------------------------------------------------
tot       56.370 112.133  49.181 217.683
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   0.028   1.800   1.831
  2        0.009   0.015   1.533   1.557
  3        0.008   0.015   1.538   1.561
  4        0.009   0.014   1.521   1.543
  5        0.009   0.014   1.520   1.543
  6        0.009   0.014   1.520   1.543
  7       -0.000   0.000   0.000  -0.000
  8       -0.001   0.000   0.000  -0.000
  9       -0.001   0.001   0.000  -0.000
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001  -0.000   0.000   0.000
 13        0.001   0.001   0.000   0.001
 14        0.000  -0.001   0.000  -0.001
 15       -0.001  -0.006   0.000  -0.007
 16        0.000  -0.002   0.000  -0.002
 17        0.001   0.000   0.000   0.001
 18        0.001   0.001   0.000   0.002
 19        0.003   0.026   0.000   0.030
 20        0.004   0.034   0.000   0.038
 21        0.004   0.041   0.000   0.045
 22        0.002   0.018   0.000   0.020
 23        0.003   0.027   0.000   0.030
 24        0.004   0.028   0.000   0.032
 25        0.003   0.028   0.000   0.031
 26        0.003   0.026   0.000   0.030
 27        0.003   0.020   0.000   0.023
 28        0.000  -0.001   0.000  -0.001
 29       -0.001  -0.001   0.000  -0.002
 30        0.000   0.002   0.000   0.002
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.001
 34        0.000  -0.002   0.000  -0.002
 35        0.000  -0.004   0.000  -0.003
 36        0.000  -0.004   0.000  -0.004
 37        0.013   0.108   0.000   0.120
 38        0.014   0.154   0.000   0.168
 39        0.012   0.168   0.000   0.179
 40        0.013   0.103   0.000   0.116
 41        0.013   0.103   0.000   0.116
 42        0.013   0.104   0.000   0.116
 43        0.011   0.086   0.000   0.096
 44        0.016   0.164   0.000   0.181
 45        0.015   0.126   0.000   0.141
 46        0.015   0.124   0.000   0.139
 47        0.015   0.123   0.000   0.138
 48        0.015   0.124   0.000   0.140
 49        0.004   0.077   0.000   0.081
 50        0.004   0.081   0.000   0.085
 51        0.007   0.096   0.000   0.103
 52        0.004   0.069   0.000   0.073
 53        0.004   0.069   0.000   0.073
 54        0.004   0.069   0.000   0.073
 55        0.013   1.072   0.000   1.085
------------------------------------------------
tot        0.284   3.351   9.432  13.067
 
    FORLOC:  cpu time    0.0159: real time    0.0160
    FORNL :  cpu time    4.3977: real time    4.4018
    STRESS:  cpu time    5.0105: real time    5.0166
    FORCOR:  cpu time    0.1246: real time    0.1252
    OFIELD:  cpu time    0.0004: real time    0.0004

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

         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)   -4.30808

 E6    (eV) :    -2.9307
 E8    (eV) :    -1.3774
 % E8        : 31.97
    FORVDW:  cpu time    0.2073: real time    0.2079

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   265.83604   265.83604   265.83604
  Ewald   24621.64869 -4612.46217 -4392.26867   170.38782   496.97970   -97.23136
  Hartree 28408.41911  1889.54473  2202.96593    89.53872   520.78404   -72.74589
  E(xc)   -1273.42166 -1279.92646 -1280.46946     0.40173    -0.19686    -0.07846
  Local  -57029.58022 -1379.91647 -1921.75849  -255.47991 -1019.92605   170.26214
  n-local  -612.26519  -599.20115  -600.73872     0.42328    -0.72606    -0.36667
  augment  1193.20492  1179.89400  1183.87993    -2.56906     1.44043     0.31981
  Kinetic  4430.00650  4538.56046  4545.68349    -2.22786     2.24265     0.36993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.87966    -2.68085    -2.69713     0.02272    -0.01278     0.01244
  -------------------------------------------------------------------------------------
  Total      -0.03149    -0.35187     0.43293     0.49744     0.58507     0.54194
  in kB      -0.03877    -0.43318     0.53297     0.61239     0.72026     0.66718
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1301.44
      direct lattice vectors                 reciprocal lattice vectors
     6.734370000  0.000000000  0.000000000     0.148491990  0.022329807  0.038667621
    -2.246281670 14.937649414  0.000000000     0.000000000  0.066944937  0.038639325
    -2.246020958 -7.467198800 12.937367711     0.000000000  0.000000000  0.077295476

  length of vectors
     6.734370000 15.105600000 15.105600000     0.155060234  0.077295679  0.077295476


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.552E+02 0.357E+03 -.302E+03   0.551E+02 -.361E+03 0.303E+03   0.336E+00 0.382E+01 -.111E+01
   0.745E+02 -.611E+03 -.225E+03   -.715E+02 0.609E+03 0.224E+03   -.311E+01 0.203E+01 0.153E+01
   0.694E+02 0.264E+02 0.613E+03   -.673E+02 -.260E+02 -.610E+03   -.221E+01 -.483E+00 -.333E+01
   0.611E+02 0.794E+02 -.606E+03   -.586E+02 -.796E+02 0.603E+03   -.261E+01 0.176E+00 0.282E+01
   0.607E+02 0.498E+03 0.357E+03   -.582E+02 -.495E+03 -.355E+03   -.255E+01 -.247E+01 -.149E+01
   0.631E+02 -.552E+03 0.236E+03   -.605E+02 0.550E+03 -.235E+03   -.266E+01 0.249E+01 -.137E+01
   -.570E+02 0.200E+02 0.370E+02   0.626E+02 -.209E+02 -.385E+02   -.553E+01 0.907E+00 0.158E+01
   -.577E+02 0.226E+02 -.314E+02   0.633E+02 -.235E+02 0.330E+02   -.554E+01 0.912E+00 -.163E+01
   -.579E+02 -.457E+02 -.324E+01   0.634E+02 0.475E+02 0.326E+01   -.556E+01 -.178E+01 -.188E-01
   0.531E+02 -.286E+02 -.463E+02   -.589E+02 0.294E+02 0.478E+02   0.576E+01 -.855E+00 -.152E+01
   0.540E+02 -.271E+02 0.511E+02   -.598E+02 0.279E+02 -.526E+02   0.577E+01 -.837E+00 0.148E+01
   0.523E+02 0.530E+02 -.486E+01   -.581E+02 -.548E+02 0.481E+01   0.575E+01 0.182E+01 0.542E-01
   -.522E+00 -.161E+03 0.600E+02   -.180E+01 0.166E+03 -.613E+02   0.232E+01 -.497E+01 0.136E+01
   -.124E+02 0.121E+03 0.149E+03   0.993E+01 -.125E+03 -.152E+03   0.242E+01 0.388E+01 0.362E+01
   0.803E+01 -.869E+01 -.181E+03   -.103E+02 0.728E+01 0.186E+03   0.227E+01 0.142E+01 -.476E+01
   0.214E+00 0.202E+02 0.151E+03   -.244E+01 -.214E+02 -.156E+03   0.222E+01 0.119E+01 0.495E+01
   -.274E+01 -.148E+03 -.400E+02   0.501E+00 0.153E+03 0.413E+02   0.224E+01 -.490E+01 -.134E+01
   -.114E+01 0.125E+03 -.104E+03   -.111E+01 -.128E+03 0.108E+03   0.224E+01 0.367E+01 -.359E+01
   -.111E+03 0.170E+02 0.371E+02   0.113E+03 -.174E+02 -.378E+02   -.200E+01 0.407E+00 0.723E+00
   -.117E+03 0.251E+02 -.876E+01   0.119E+03 -.256E+02 0.954E+01   -.207E+01 0.545E+00 -.781E+00
   -.110E+03 -.594E+02 -.166E+02   0.112E+03 0.601E+02 0.166E+02   -.209E+01 -.654E+00 0.500E-01
   0.122E+02 -.146E+03 -.269E+02   -.116E+02 0.147E+03 0.270E+02   -.616E+00 -.669E+00 -.137E+00
   0.156E+02 0.408E+02 0.175E+03   -.149E+02 -.412E+02 -.176E+03   -.693E+00 0.438E+00 0.552E+00
   0.222E+02 0.686E+02 -.123E+03   -.214E+02 -.690E+02 0.124E+03   -.799E+00 0.380E+00 -.659E+00
   0.139E+02 0.920E+02 0.957E+02   -.130E+02 -.925E+02 -.965E+02   -.881E+00 0.510E+00 0.761E+00
   0.121E+02 -.137E+03 0.458E+02   -.112E+02 0.138E+03 -.458E+02   -.856E+00 -.874E+00 0.540E-01
   0.124E+02 0.444E+02 -.136E+03   -.116E+02 -.448E+02 0.137E+03   -.860E+00 0.460E+00 -.833E+00
   -.479E+02 -.270E+03 0.545E+01   0.511E+02 0.274E+03 -.828E+01   -.321E+01 -.436E+01 0.283E+01
   -.303E+02 0.117E+03 0.258E+03   0.332E+02 -.122E+03 -.260E+03   -.288E+01 0.508E+01 0.247E+01
   -.345E+02 0.958E+02 -.230E+03   0.375E+02 -.955E+02 0.236E+03   -.298E+01 -.288E+00 -.560E+01
   -.416E+02 0.125E+03 0.221E+03   0.447E+02 -.125E+03 -.226E+03   -.307E+01 -.172E-01 0.571E+01
   -.413E+02 -.256E+03 0.261E+01   0.444E+02 0.261E+03 0.219E+00   -.307E+01 -.495E+01 -.282E+01
   -.408E+02 0.136E+03 -.222E+03   0.439E+02 -.141E+03 0.225E+03   -.310E+01 0.502E+01 -.288E+01
   0.880E+02 -.707E+02 -.113E+03   -.903E+02 0.710E+02 0.113E+03   0.230E+01 -.301E+00 -.742E+00
   0.920E+02 -.642E+02 0.138E+03   -.943E+02 0.646E+02 -.139E+03   0.231E+01 -.379E+00 0.631E+00
   0.903E+02 0.123E+03 -.167E+02   -.926E+02 -.124E+03 0.166E+02   0.234E+01 0.899E+00 0.970E-01
   -.869E+02 -.238E+03 0.256E+03   0.109E+03 0.213E+03 -.256E+03   -.224E+02 0.250E+02 0.181E+00
   -.125E+03 0.278E+03 0.135E+03   0.147E+03 -.265E+03 -.115E+03   -.222E+02 -.133E+02 -.205E+02
   -.104E+03 -.199E+03 -.323E+03   0.130E+03 0.213E+03 0.302E+03   -.255E+02 -.143E+02 0.212E+02
   -.916E+02 -.105E+03 0.307E+03   0.114E+03 0.117E+03 -.286E+03   -.223E+02 -.123E+02 -.217E+02
   -.914E+02 -.213E+03 -.235E+03   0.113E+03 0.188E+03 0.235E+03   -.219E+02 0.252E+02 -.164E+00
   -.917E+02 0.328E+03 -.698E+02   0.114E+03 -.316E+03 0.483E+02   -.221E+02 -.121E+02 0.215E+02
   -.218E+02 -.198E+03 -.413E+02   0.311E+02 0.165E+03 0.524E+02   -.930E+01 0.328E+02 -.111E+02
   -.317E+02 -.188E+00 0.251E+03   0.483E+02 0.230E+02 -.233E+03   -.166E+02 -.228E+02 -.185E+02
   -.699E+01 0.870E+02 -.155E+03   0.219E+02 -.805E+02 0.127E+03   -.149E+02 -.649E+01 0.283E+02
   -.188E+02 0.106E+03 0.164E+03   0.320E+02 -.978E+02 -.136E+03   -.132E+02 -.837E+01 -.281E+02
   -.205E+02 -.192E+03 0.491E+01   0.340E+02 0.164E+03 -.112E+02   -.135E+02 0.287E+02 0.625E+01
   -.193E+02 0.100E+03 -.175E+03   0.328E+02 -.805E+02 0.153E+03   -.135E+02 -.198E+02 0.213E+02
   0.909E+02 -.544E+03 -.163E+03   -.126E+03 0.568E+03 0.173E+03   0.352E+02 -.238E+02 -.963E+01
   0.109E+03 0.100E+03 0.559E+03   -.147E+03 -.102E+03 -.583E+03   0.376E+02 0.181E+01 0.237E+02
   0.614E+02 0.338E+03 -.376E+03   -.989E+02 -.358E+03 0.391E+03   0.375E+02 0.200E+02 -.152E+02
   0.959E+02 0.407E+03 0.354E+03   -.132E+03 -.428E+03 -.369E+03   0.365E+02 0.208E+02 0.144E+02
   0.964E+02 -.520E+03 0.180E+03   -.133E+03 0.542E+03 -.191E+03   0.363E+02 -.228E+02 0.110E+02
   0.957E+02 0.117E+03 -.535E+03   -.132E+03 -.118E+03 0.560E+03   0.363E+02 0.182E+01 -.252E+02
   0.133E+03 0.701E+03 -.323E+03   -.143E+03 -.718E+03 0.329E+03   0.910E+01 0.172E+02 -.646E+01
 -----------------------------------------------------------------------------------------------
   0.946E+01 -.245E+02 0.120E+02   0.568E-13 0.114E-12 -.227E-12   -.945E+01 0.245E+02 -.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -1.54597     -1.09668      9.34514        -0.003025      0.007157     -0.003588
      3.09119      0.99054      9.01623        -0.000727      0.001122     -0.002913
      0.78911     -0.14409      7.62041        -0.000268     -0.002145      0.002432
      3.06083      7.30481      5.37090         0.001588     -0.004773      0.005085
      0.82316      6.63283      3.66463        -0.001957      0.002130     -0.000300
     -1.42538      8.44585      3.94255        -0.001235      0.000278      0.004322
      2.79923      3.56658      6.20747        -0.000969     -0.006636     -0.004004
      0.54918     -3.87648      6.72959         0.001560      0.001119      0.004882
      0.56819      7.81031      0.02455        -0.004748      0.011310     -0.002621
     -1.93238      4.27598      7.45357         0.005348     -0.005493     -0.003945
      0.29635     11.76494      5.49626         0.002728     -0.005359      0.007031
      0.33035     -1.10730     12.93283         0.000199      0.008740     -0.000233
      1.10934      2.73919      7.24988         0.003438      0.000878     -0.004822
     -1.14216     -2.56329      6.91031         0.004150     -0.003828     -0.000593
      3.36695     -0.12238     11.71670         0.001763      0.008706      0.006203
     -1.12551      7.31181      1.25355        -0.001160      0.011784     -0.005102
      3.34727     10.22658      5.69095         0.004608     -0.000647      0.010690
      1.10959      4.88128      6.01354         0.001835     -0.010180     -0.001533
      1.76440      3.73600      6.50184         0.002447     -0.004737     -0.003069
     -0.48366     -3.70775      6.42895         0.000471      0.001476      0.005306
     -0.46881      7.47757      0.01955        -0.006386      0.007334     -0.000315
     -0.26549      2.95378      7.61548         0.000046     -0.002139     -0.000152
      4.21044     -2.36369      6.55183        -0.002304     -0.003009     -0.002700
      1.99391     -0.55245     11.72028        -0.004964     -0.001475      0.001502
      4.23405      6.88406      1.23463        -0.006187      0.005852     -0.002081
      1.96956     10.44819      5.33291        -0.002833      0.000301      0.008026
     -0.26826      5.08074      6.38717         0.003300     -0.007536     -0.004129
     -1.11654      1.98637      8.32376         0.002684      0.001996      0.002091
      3.36048     -1.27272      7.04014         0.008050      0.003290     -0.003743
      1.14432     -0.68715     10.53225         0.000898     -0.003281     -0.001843
      3.37098      6.75637      2.41294         0.001872      0.010674     -0.002612
      1.11415      9.47588      4.65033         0.000599     -0.002120      0.010794
     -1.12493      6.16219      5.89731         0.000930     -0.010197     -0.000996
     -0.88859      4.12263      7.18633         0.000206     -0.003170     -0.003819
      3.58856     -3.32091      5.75842         0.004482     -0.003982      0.005291
      3.61656      6.67972      0.00283        -0.005059      0.006547      0.001797
      1.76577      1.60607      7.52458         0.003524     -0.007844     -0.000316
     -0.48061     -1.74904      7.74107         0.002616      0.005375     -0.002521
     -2.69313      0.22790     10.61527        -0.000636      0.004982     -0.003244
     -0.46671      7.62511      2.37437        -0.000340      0.005238      0.002551
     -2.73195      9.09277      5.42559         0.003504     -0.009158      0.010044
      1.76964      5.68691      5.17034         0.001961     -0.003750     -0.005869
     -0.68580      0.78754      8.54585         0.006278     -0.003427      0.011452
      3.86628     -0.47920      7.94047         0.007044      0.012999     -0.013630
      1.62810     -0.28729      9.39550         0.004474     -0.009253     -0.005101
      3.82915      7.19797      3.54606        -0.003750      0.003210      0.002206
      1.57771      8.27433      4.48159        -0.000335     -0.008847      0.007447
     -0.66043      6.91765      4.94585        -0.003644     -0.002765     -0.004589
     -2.29415      2.34235      8.66944        -0.001299      0.000925      0.000872
      2.17657     -1.12360      6.60607        -0.007155     -0.003677     -0.003053
     -0.02329     -1.16176     10.64800         0.000026     -0.004257     -0.004596
      2.19902      6.27355      2.31191        -0.004001      0.003681      0.000053
     -0.05922      9.79907      4.28040        -0.000557      0.000029      0.008894
     -2.29842      6.32500      6.36159         0.000242     -0.005463     -0.000838
      4.39938     -2.52592      9.84337        -0.019328      0.012015     -0.020102
 -----------------------------------------------------------------------------------
    total drift:                                0.009081     -0.002825      0.003976


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -398.01793391 eV

  energy  without entropy=     -398.01793390  energy(sigma->0) =     -398.01793390
 


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


    POTLOK:  cpu time    0.1372: real time    0.1373


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


 stress matrix after NEB project (eV)
     -0.03149      0.49744      0.54194
      0.49744     -0.35187      0.58507
      0.54194      0.58507      0.43293
  FORCES: max atom, RMS     0.030365    0.009414
  FORCE total and by dimension    0.069818    0.020102
  Stress total and by dimension    1.441923    0.585068
 writing wavefunctions
     LOOP+:  cpu time   43.1691: real time   43.3287
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.409   0.551   8.124   9.083
  2        0.342   0.426   8.209   8.977
  3        0.340   0.427   8.206   8.974
  4        0.335   0.416   8.213   8.964
  5        0.336   0.417   8.214   8.967
  6        0.339   0.422   8.215   8.977
  7        0.637   0.047   0.000   0.684
  8        0.637   0.047   0.000   0.684
  9        0.637   0.047   0.000   0.684
 10        0.638   0.049   0.000   0.687
 11        0.637   0.049   0.000   0.687
 12        0.637   0.050   0.000   0.687
 13        0.856   1.700   0.000   2.556
 14        0.855   1.700   0.000   2.555
 15        0.856   1.702   0.000   2.558
 16        0.855   1.701   0.000   2.556
 17        0.855   1.700   0.000   2.555
 18        0.854   1.698   0.000   2.552
 19        0.869   1.790   0.000   2.658
 20        0.870   1.788   0.000   2.658
 21        0.870   1.786   0.000   2.656
 22        0.858   1.801   0.000   2.659
 23        0.859   1.800   0.000   2.659
 24        0.859   1.802   0.000   2.662
 25        0.859   1.800   0.000   2.659
 26        0.859   1.802   0.000   2.660
 27        0.858   1.802   0.000   2.660
 28        0.861   1.695   0.000   2.556
 29        0.862   1.696   0.000   2.558
 30        0.863   1.702   0.000   2.566
 31        0.862   1.697   0.000   2.559
 32        0.862   1.699   0.000   2.561
 33        0.862   1.696   0.000   2.558
 34        0.879   1.767   0.000   2.646
 35        0.879   1.769   0.000   2.648
 36        0.880   1.769   0.000   2.648
 37        1.554   3.546   0.000   5.100
 38        1.555   3.541   0.000   5.096
 39        1.562   3.519   0.000   5.081
 40        1.553   3.549   0.000   5.102
 41        1.553   3.548   0.000   5.101
 42        1.552   3.546   0.000   5.098
 43        1.565   3.583   0.000   5.148
 44        1.566   3.576   0.000   5.142
 45        1.563   3.592   0.000   5.155
 46        1.562   3.592   0.000   5.154
 47        1.562   3.591   0.000   5.154
 48        1.562   3.590   0.000   5.152
 49        1.571   3.563   0.000   5.134
 50        1.571   3.561   0.000   5.133
 51        1.575   3.560   0.000   5.135
 52        1.571   3.564   0.000   5.134
 53        1.571   3.566   0.000   5.136
 54        1.570   3.564   0.000   5.135
 55        1.606   3.173   0.000   4.778
------------------------------------------------
tot       56.370 112.133  49.181 217.683
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   0.028   1.800   1.831
  2        0.009   0.015   1.533   1.557
  3        0.008   0.015   1.538   1.561
  4        0.009   0.014   1.521   1.543
  5        0.009   0.014   1.520   1.543
  6        0.009   0.014   1.520   1.543
  7       -0.000   0.000   0.000  -0.000
  8       -0.001   0.000   0.000  -0.000
  9       -0.001   0.001   0.000  -0.000
 10        0.001   0.000   0.000   0.001
 11        0.001   0.000   0.000   0.001
 12        0.001  -0.000   0.000   0.000
 13        0.001   0.001   0.000   0.001
 14        0.000  -0.001   0.000  -0.001
 15       -0.001  -0.006   0.000  -0.007
 16        0.000  -0.002   0.000  -0.002
 17        0.001   0.000   0.000   0.001
 18        0.001   0.001   0.000   0.002
 19        0.003   0.026   0.000   0.030
 20        0.004   0.034   0.000   0.038
 21        0.004   0.041   0.000   0.045
 22        0.002   0.018   0.000   0.020
 23        0.003   0.027   0.000   0.030
 24        0.004   0.028   0.000   0.032
 25        0.003   0.028   0.000   0.031
 26        0.003   0.026   0.000   0.030
 27        0.003   0.020   0.000   0.023
 28        0.000  -0.001   0.000  -0.001
 29       -0.001  -0.001   0.000  -0.002
 30        0.000   0.002   0.000   0.002
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.001
 34        0.000  -0.002   0.000  -0.002
 35        0.000  -0.004   0.000  -0.003
 36        0.000  -0.004   0.000  -0.004
 37        0.013   0.108   0.000   0.120
 38        0.014   0.154   0.000   0.168
 39        0.012   0.168   0.000   0.179
 40        0.013   0.103   0.000   0.116
 41        0.013   0.103   0.000   0.116
 42        0.013   0.104   0.000   0.116
 43        0.011   0.086   0.000   0.096
 44        0.016   0.164   0.000   0.181
 45        0.015   0.126   0.000   0.141
 46        0.015   0.124   0.000   0.139
 47        0.015   0.123   0.000   0.138
 48        0.015   0.124   0.000   0.140
 49        0.004   0.077   0.000   0.081
 50        0.004   0.081   0.000   0.085
 51        0.007   0.096   0.000   0.103
 52        0.004   0.069   0.000   0.073
 53        0.004   0.069   0.000   0.073
 54        0.004   0.069   0.000   0.073
 55        0.013   1.072   0.000   1.085
------------------------------------------------
tot        0.284   3.351   9.432  13.067
 

 total amount of memory used by VASP on root node   112706. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19372. kBytes
   fftplans  :       3620. kBytes
   grid      :       9902. kBytes
   one-center:        186. kBytes
   wavefun   :      49626. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       84.033
                            User time (sec):       82.701
                          System time (sec):        1.332
                         Elapsed time (sec):       86.036
  
                   Maximum memory used (kb):      243952.
                   Average memory used (kb):           0.
  
                          Minor page faults:        53859
                          Major page faults:            8
                 Voluntary context switches:         7086
