 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.29  19:42:35
 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 Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (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: Fe  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: Fe  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.207  0.327  0.224-  49 2.02  37 2.02  45 2.05  41 2.09  51 2.12   5 2.73   3 2.73
   2  0.793  0.673  0.776-  50 2.02  38 2.02  46 2.05  42 2.09  52 2.12   6 2.73   4 2.73
   3  0.880  0.397  0.173-  51 2.02  39 2.02  47 2.05  37 2.09  53 2.12   5 2.72   1 2.73
   4  0.120  0.603  0.827-  52 2.02  40 2.02  48 2.05  38 2.09  54 2.12   6 2.72   2 2.73
   5  0.483  0.276  0.103-  53 2.02  41 2.02  43 2.05  39 2.09  49 2.12   3 2.72   1 2.73
   6  0.517  0.724  0.897-  54 2.02  42 2.02  44 2.05  40 2.09  50 2.12   4 2.72   2 2.73
   7  0.380  0.022  0.058-  25 1.09
   8  0.620  0.978  0.942-  26 1.09
   9  0.358  0.536  0.478-  27 1.09
  10  0.642  0.464  0.522-  28 1.09
  11  0.178  0.558  0.036-  29 1.09
  12  0.822  0.442  0.964-  30 1.09
  13  0.911  0.085  0.038-  26 1.40  19 1.44  31 1.47
  14  0.089  0.915  0.962-  25 1.40  20 1.44  32 1.47
  15  0.174  0.547  0.585-  27 1.40  22 1.44  34 1.47
  16  0.826  0.453  0.415-  28 1.40  21 1.44  33 1.47
  17  0.373  0.462  0.046-  29 1.40  23 1.44  35 1.47
  18  0.627  0.538  0.954-  30 1.40  24 1.44  36 1.47
  19  0.132  0.099  0.073-  49 1.35  25 1.40  13 1.44
  20  0.868  0.901  0.927-  50 1.35  26 1.40  14 1.44
  21  0.033  0.473  0.401-  51 1.35  27 1.40  16 1.44
  22  0.967  0.527  0.599-  52 1.35  28 1.40  15 1.44
  23  0.560  0.427  0.027-  53 1.35  30 1.40  17 1.44
  24  0.440  0.573  0.973-  54 1.35  29 1.40  18 1.44
  25  0.213  0.013  0.033-   7 1.09  19 1.40  14 1.40
  26  0.787  0.987  0.967-   8 1.09  20 1.40  13 1.40
  27  0.200  0.520  0.487-   9 1.09  21 1.40  15 1.40
  28  0.800  0.480  0.513-  10 1.09  22 1.40  16 1.40
  29  0.320  0.533  0.020-  11 1.09  24 1.40  17 1.40
  30  0.680  0.467  0.980-  12 1.09  23 1.40  18 1.40
  31  0.803  0.167  0.075-  43 1.27  37 1.31  13 1.47
  32  0.197  0.833  0.925-  44 1.27  38 1.31  14 1.47
  33  0.635  0.408  0.333-  45 1.27  39 1.31  16 1.47
  34  0.365  0.592  0.667-  46 1.27  40 1.31  15 1.47
  35  0.228  0.424  0.092-  47 1.27  41 1.31  17 1.47
  36  0.772  0.576  0.908-  48 1.27  42 1.31  18 1.47
  37  0.901  0.255  0.156-  31 1.31   1 2.02   3 2.09
  38  0.099  0.745  0.844-  32 1.31   2 2.02   4 2.09
  39  0.646  0.401  0.245-  33 1.31   3 2.02   5 2.09
  40  0.354  0.599  0.755-  34 1.31   4 2.02   6 2.09
  41  0.245  0.344  0.099-  35 1.31   5 2.02   1 2.09
  42  0.755  0.656  0.901-  36 1.31   6 2.02   2 2.09
  43  0.614  0.156  0.033-  31 1.27   5 2.05
  44  0.386  0.844  0.967-  32 1.27   6 2.05
  45  0.458  0.377  0.344-  33 1.27   1 2.05
  46  0.542  0.623  0.656-  34 1.27   2 2.05
  47  0.081  0.467  0.123-  35 1.27   3 2.05
  48  0.919  0.533  0.877-  36 1.27   4 2.05
  49  0.267  0.190  0.139-  19 1.35   1 2.02   5 2.12
  50  0.733  0.810  0.861-  20 1.35   2 2.02   6 2.12
  51  0.077  0.449  0.310-  21 1.35   3 2.02   1 2.12
  52  0.923  0.551  0.690-  22 1.35   4 2.02   2 2.12
  53  0.628  0.361  0.051-  23 1.35   5 2.02   3 2.12
  54  0.372  0.639  0.949-  24 1.35   6 2.02   4 2.12
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.250000  0.250000      2.000000
  0.375000  0.250000  0.250000      2.000000
 -0.375000  0.250000  0.250000      2.000000
 -0.125000  0.250000  0.250000      2.000000
  0.125000 -0.250000  0.250000      2.000000
  0.375000 -0.250000  0.250000      2.000000
 -0.375000 -0.250000  0.250000      2.000000
 -0.125000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.021474  0.033271  0.016321      2.000000
  0.059497  0.042775  0.016183      2.000000
 -0.054571  0.014263  0.016598      2.000000
 -0.016548  0.023767  0.016460      2.000000
  0.021458 -0.004811  0.016212      2.000000
  0.059480  0.004693  0.016073      2.000000
 -0.054587 -0.023819  0.016489      2.000000
 -0.016565 -0.014315  0.016350      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    170
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 720000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19589
   dimension x,y,z NGX =    50 NGY =  120 NGZ =  120
   dimension x,y,z NGXF=   100 NGYF=  240 NGZF=  240
   support grid    NGXF=   100 NGYF=  240 NGZF=  240
   ions per type =               6   6  24  18
 NGX,Y,Z   is equivalent  to a cutoff of  12.51, 13.02, 13.02 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.02, 26.04, 26.04 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    49 NGY =  114 NGZ =  114
 SYSTEM =  unknown system                          
 POSCAR =  Fe  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.  12.36 28.49 28.48*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.101E-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 =  55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   8.00  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 =     258.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.15E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.49       165.29
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.949445  1.794191 12.264920  0.901446
  Thomas-Fermi vector in A             =   2.077729
 
 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           41
 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 :     1322.62
      direct lattice vectors                 reciprocal lattice vectors
     6.571453927  0.000000000 -0.987541000     0.152090073  0.038016067 -0.000553992
    -3.313244082 13.151287184 -7.132441000     0.000032864  0.076165067  0.000218688
     0.066803446 -0.044014680 15.319491197     0.009819489  0.037911525  0.065342424

  length of vectors
     6.645242203 15.323369589 15.319700080     0.156770274  0.076165388  0.076179646


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     1322.62
      direct lattice vectors                 reciprocal lattice vectors
     6.571453927  0.000000000 -0.987541000     0.152090073  0.038016067 -0.000553992
    -3.313244082 13.151287184 -7.132441000     0.000032864  0.076165067  0.000218688
     0.066803446 -0.044014680 15.319491197     0.009819489  0.037911525  0.065342424

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02147435  0.03327116  0.01632103       0.125
   0.05949687  0.04277517  0.01618253       0.125
  -0.05457069  0.01426312  0.01659802       0.125
  -0.01654817  0.02376714  0.01645953       0.125
   0.02145792 -0.00481138  0.01621169       0.125
   0.05948043  0.00469264  0.01607319       0.125
  -0.05458712 -0.02381941  0.01648868       0.125
  -0.01656460 -0.01431539  0.01635018       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) 
   0.20699793  0.32683808  0.22359570
   0.79300260  0.67316097  0.77640526
   0.88012600  0.39674525  0.17314038
   0.11987339  0.60325456  0.82686085
   0.48342473  0.27635937  0.10317892
   0.51657657  0.72364121  0.89682213
   0.38006803  0.02212025  0.05838406
   0.61993294  0.97787954  0.94161139
   0.35793450  0.53618707  0.47779835
   0.64206451  0.46381198  0.52220316
   0.17776234  0.55798341  0.03589945
   0.82223364  0.44201564  0.96410055
   0.91123567  0.08487684  0.03838846
   0.08876416  0.91512372  0.96160662
   0.17367431  0.54652623  0.58488082
   0.82632546  0.45347130  0.41511937
   0.37276402  0.46150248  0.04638659
   0.62723386  0.53849733  0.95361324
   0.13248502  0.09936671  0.07270552
   0.86751670  0.90063461  0.92729200
   0.03310160  0.47329381  0.40061183
   0.96689854  0.52670448  0.59938940
   0.55994323  0.42737157  0.02672278
   0.44005313  0.57262825  0.97327760
   0.21288193  0.01285332  0.03311828
   0.78711980  0.98714800  0.96687728
   0.20003060  0.52024342  0.48712414
   0.79996651  0.47975487  0.51287689
   0.31993231  0.53290093  0.02006468
   0.68006405  0.46709888  0.97993505
   0.80303534  0.16747556  0.07540981
   0.19696636  0.83252577  0.92458836
   0.63547417  0.40790050  0.33253800
   0.36452597  0.59209780  0.66746388
   0.22755568  0.42446171  0.09196445
   0.77244295  0.57553963  0.90803744
   0.90124290  0.25509515  0.15607407
   0.09875765  0.74490390  0.84392426
   0.64610384  0.40089756  0.24489536
   0.35389669  0.59910149  0.75510625
   0.24520253  0.34384356  0.09895443
   0.75479989  0.65615930  0.90104973
   0.61443457  0.15586691  0.03318131
   0.38556600  0.84413518  0.96681648
   0.45845839  0.37735842  0.34417939
   0.54154251  0.62263835  0.65582183
   0.08113743  0.46666958  0.12258826
   0.91886120  0.53333175  0.87741298
   0.26683233  0.18995124  0.13889194
   0.73316708  0.81004857  0.86110733
   0.07691314  0.44892910  0.31002173
   0.92308435  0.55106995  0.68997902
   0.62808615  0.36116907  0.05107662
   0.37191211  0.63883151  0.94892424
 
 position of ions in cartesian coordinates  (Angst):
   0.29232000  4.28850000  0.88980000
   3.03270000  8.81876000  6.30973000
   4.48076000  5.21009000 -1.04650000
  -1.15575000  7.89718000  8.24603000
   2.26805000  3.62994000 -0.86787000
   1.05697000  9.47734000  8.06739000
   2.42821000  0.28834000  0.36131000
   0.89681000 12.81893000  6.83813000
   0.60755000  7.03052000  3.14183000
   2.71746000  6.07674000  4.05771000
  -0.67818000  7.33662000 -3.60537000
   4.00317000  5.77064000 10.80489000
   5.70949000  1.11455000 -0.91717000
  -2.38448000 11.99273000  8.11660000
  -0.63041000  7.16178000  4.89050000
   3.95543000  5.94546000  2.30903000
   0.92363000  6.06731000 -2.94914000
   2.40137000  7.03996000 10.14865000
   0.54625000  1.30360000  0.27425000
   2.77877000 11.80369000  6.92521000
  -1.32385000  6.20679000  2.72874000
   4.64887000  6.90046000  4.47080000
   2.26544000  5.61931000 -3.19179000
   1.05955000  7.48796000 10.39131000
   1.35857000  0.16758000  0.20545000
   1.96645000 12.93971000  6.99398000
  -0.37666000  6.82043000  3.55435000
   3.70166000  6.28682000  3.64519000
   0.33813000  7.00745000 -3.80945000
   2.98686000  6.09982000 11.00896000
   4.72726000  2.19920000 -0.83230000
  -1.40224000 10.90809000  8.03177000
   2.84673000  5.34978000  1.55743000
   0.47829000  7.75747000  5.64212000
   0.09517000  5.57817000 -1.84332000
   3.22983000  7.52912000  9.04285000
   5.08771000  3.34796000 -0.31849000
  -1.76269000  9.75930000  7.51798000
   2.93393000  5.26154000  0.25424000
   0.39109000  7.84572000  6.94530000
   0.47871000  4.51763000 -1.17866000
   2.84631000  8.58968000  8.37821000
   3.52352000  2.04839000 -1.21017000
  -0.19851000 11.05891000  8.40963000
   1.78545000  4.94760000  2.12842000
   1.53958000  8.15963000  5.07113000
  -1.00481000  6.13191000 -1.53063000
   4.32981000  6.97538000  8.73015000
   1.13340000  2.49199000  0.50943000
   2.19161000 10.61528000  6.69007000
  -0.96127000  5.89035000  1.47146000
   4.28627000  7.21691000  5.72807000
   2.93421000  4.74759000 -2.41381000
   0.39079000  8.35969000  9.61333000
 


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


 k-point  1 :   0.1250 0.2500 0.2500  plane waves:   35631
 k-point  2 :   0.3750 0.2500 0.2500  plane waves:   35552
 k-point  3 :  -0.3750 0.2500 0.2500  plane waves:   35601
 k-point  4 :  -0.1250 0.2500 0.2500  plane waves:   35626
 k-point  5 :   0.1250-0.2500 0.2500  plane waves:   35629
 k-point  6 :   0.3750-0.2500 0.2500  plane waves:   35603
 k-point  7 :  -0.3750-0.2500 0.2500  plane waves:   35610
 k-point  8 :  -0.1250-0.2500 0.2500  plane waves:   35631

 maximum and minimum number of plane-waves per node :      3586     3528

 maximum number of plane-waves:     35631
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   28   IZMAX=   28
   IXMIN=  -12   IYMIN=  -28   IZMIN=  -28

 NGX is ok and might be reduce to  50
 NGY is ok and might be reduce to 114
 NGZ is ok and might be reduce to 114

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


 total amount of memory used by VASP on root node   112608. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19535. kBytes
   fftplans  :       4140. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      47391. kBytes
 
     INWAV:  cpu time    6.5665: real time    6.5839
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 57   NGZ = 57
  (NGX  =100   NGY  =240   NGZ  =240)
  gives a total of  81225 points

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


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


 Maximum index for augmentation-charges          386 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0036: real time    0.0059


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


    POTLOK:  cpu time    0.1681: real time    0.1777
    SETDIJ:  cpu time    0.0309: real time    0.0370
    TRIAL :  cpu time    5.5026: real time    5.5508
    CORREC:  cpu time    1.7713: real time    1.7744
    CHARGE:  cpu time    0.2879: real time    0.2881
    --------------------------------------------
      LOOP:  cpu time    7.7812: real time    7.8486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4102645E+03  (-0.5945944E-06)
 number of electron     257.9999972 magnetization      23.9999998
 augmentation part       39.4779628 magnetization      16.9150704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       281.42680533
  Ewald energy   TEWEN  =     14547.99624046
  -Hartree energ DENC   =    -28393.37247959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       892.94282707
  PAW double counting   =     23173.63519418   -23284.78022732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2582.92794638
  atomic energy  EATOM  =     14954.81510640
  ---------------------------------------------------
  free energy    TOTEN  =      -410.26447984 eV

  energy without entropy =     -410.26447984  energy(sigma->0) =     -410.26447984


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




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


    POTLOK:  cpu time    0.1629: real time    0.1632
    SETDIJ:  cpu time    0.0124: real time    0.0124
    TRIAL :  cpu time    5.4905: real time    5.4920
    CORREC:  cpu time    1.7391: real time    1.7395
    CHARGE:  cpu time    0.3177: real time    0.3178
    --------------------------------------------
      LOOP:  cpu time    7.7236: real time    7.7269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5951606E-06  (-0.2808890E-06)
 number of electron     257.9999972 magnetization      23.9999998
 augmentation part       39.4779416 magnetization      16.9150687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       281.42680533
  Ewald energy   TEWEN  =     14547.99624046
  -Hartree energ DENC   =    -28393.38925605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       892.94318503
  PAW double counting   =     23173.70876809   -23284.85890241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2582.90642729
  atomic energy  EATOM  =     14954.81510640
  ---------------------------------------------------
  free energy    TOTEN  =      -410.26448044 eV

  energy without entropy =     -410.26448044  energy(sigma->0) =     -410.26448044


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


  average scaling for gradient   0.9912


 average (electrostatic) potential at core
  the test charge radii are     1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -51.5899       2 -51.5912       3 -51.5929       4 -51.5915       5 -51.5919
       6 -51.5915       7 -39.4154       8 -39.4155       9 -39.4151      10 -39.4152
      11 -39.4160      12 -39.4160      13 -56.7418      14 -56.7418      15 -56.7420
      16 -56.7420      17 -56.7419      18 -56.7417      19 -57.6743      20 -57.6744
      21 -57.6745      22 -57.6746      23 -57.6748      24 -57.6745      25 -56.2189
      26 -56.2190      27 -56.2185      28 -56.2187      29 -56.2190      30 -56.2191
      31 -59.4459      32 -59.4459      33 -59.4462      34 -59.4463      35 -59.4465
      36 -59.4463      37 -78.6857      38 -78.6857      39 -78.6863      40 -78.6861
      41 -78.6867      42 -78.6866      43 -78.1417      44 -78.1415      45 -78.1408
      46 -78.1410      47 -78.1419      48 -78.1417      49 -77.8565      50 -77.8567
      51 -77.8579      52 -77.8578      53 -77.8573      54 -77.8570
 
 
 
 E-fermi :  -1.4663     XC(G=0):  -4.7138     alpha+bet : -3.6662


 spin component 1

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9921      1.00000
      2     -24.9912      1.00000
      3     -24.8879      1.00000
      4     -24.8834      1.00000
      5     -24.8777      1.00000
      6     -24.8770      1.00000
      7     -22.8993      1.00000
      8     -22.8953      1.00000
      9     -22.8880      1.00000
     10     -22.8512      1.00000
     11     -22.8225      1.00000
     12     -22.8173      1.00000
     13     -22.4700      1.00000
     14     -22.4692      1.00000
     15     -22.4673      1.00000
     16     -22.4548      1.00000
     17     -22.4519      1.00000
     18     -22.4510      1.00000
     19     -18.5487      1.00000
     20     -18.5415      1.00000
     21     -18.5229      1.00000
     22     -16.7737      1.00000
     23     -16.7693      1.00000
     24     -16.7545      1.00000
     25     -15.2922      1.00000
     26     -15.2726      1.00000
     27     -15.2432      1.00000
     28     -14.2801      1.00000
     29     -14.2770      1.00000
     30     -14.2759      1.00000
     31     -12.4154      1.00000
     32     -12.3972      1.00000
     33     -12.3752      1.00000
     34     -12.2286      1.00000
     35     -12.2174      1.00000
     36     -12.1768      1.00000
     37     -11.6738      1.00000
     38     -11.5886      1.00000
     39     -11.4316      1.00000
     40     -10.8759      1.00000
     41     -10.7937      1.00000
     42     -10.7768      1.00000
     43     -10.4981      1.00000
     44     -10.3987      1.00000
     45     -10.3665      1.00000
     46     -10.0536      1.00000
     47     -10.0226      1.00000
     48      -9.9868      1.00000
     49      -9.7320      1.00000
     50      -9.6811      1.00000
     51      -9.6704      1.00000
     52      -9.4580      1.00000
     53      -9.4231      1.00000
     54      -9.4085      1.00000
     55      -9.2585      1.00000
     56      -9.2156      1.00000
     57      -9.1959      1.00000
     58      -8.8421      1.00000
     59      -8.8289      1.00000
     60      -8.7566      1.00000
     61      -8.7286      1.00000
     62      -8.5929      1.00000
     63      -8.5854      1.00000
     64      -8.2197      1.00000
     65      -8.0295      1.00000
     66      -8.0195      1.00000
     67      -7.7526      1.00000
     68      -7.7459      1.00000
     69      -7.7398      1.00000
     70      -7.6594      1.00000
     71      -7.6489      1.00000
     72      -7.6033      1.00000
     73      -7.4162      1.00000
     74      -7.4099      1.00000
     75      -7.4036      1.00000
     76      -6.9752      1.00000
     77      -6.9576      1.00000
     78      -6.9494      1.00000
     79      -6.7559      1.00000
     80      -6.7176      1.00000
     81      -6.7112      1.00000
     82      -6.6592      1.00000
     83      -6.5714      1.00000
     84      -6.5566      1.00000
     85      -6.2842      1.00000
     86      -6.2687      1.00000
     87      -6.0960      1.00000
     88      -6.0081      1.00000
     89      -5.9951      1.00000
     90      -5.9825      1.00000
     91      -5.7208      1.00000
     92      -5.6908      1.00000
     93      -5.5726      1.00000
     94      -5.5129      1.00000
     95      -5.4129      1.00000
     96      -5.4092      1.00000
     97      -5.3940      1.00000
     98      -5.3899      1.00000
     99      -5.3282      1.00000
    100      -5.1567      1.00000
    101      -5.1415      1.00000
    102      -5.1244      1.00000
    103      -5.1172      1.00000
    104      -4.8029      1.00000
    105      -4.7974      1.00000
    106      -4.7130      1.00000
    107      -4.6294      1.00000
    108      -4.5954      1.00000
    109      -4.4499      1.00000
    110      -4.4389      1.00000
    111      -4.3835      1.00000
    112      -4.3552      1.00000
    113      -4.3468      1.00000
    114      -4.3075      1.00000
    115      -4.2956      1.00000
    116      -4.2859      1.00000
    117      -4.1314      1.00000
    118      -4.0009      1.00000
    119      -3.9886      1.00000
    120      -3.9770      1.00000
    121      -3.7357      1.00000
    122      -3.7184      1.00000
    123      -3.7027      1.00000
    124      -3.6336      1.00000
    125      -3.6160      1.00000
    126      -3.5687      1.00000
    127      -3.4821      1.00000
    128      -3.4768      1.00000
    129      -3.4517      1.00000
    130      -3.4254      1.00000
    131      -3.2900      1.00000
    132      -3.2816      1.00000
    133      -2.7424      1.00000
    134      -2.7223      1.00000
    135      -2.7209      1.00000
    136      -2.3183      1.00000
    137      -2.2866      1.00000
    138      -2.2426      1.00000
    139      -1.9587      1.00000
    140      -1.9091      1.00000
    141      -1.8884      1.00000
    142      -0.3154      0.00000
    143      -0.2998      0.00000
    144      -0.2981      0.00000
    145       1.3477      0.00000
    146       1.3584      0.00000
    147       1.3615      0.00000
    148       1.7655      0.00000
    149       1.7695      0.00000
    150       1.7839      0.00000
    151       1.9603      0.00000
    152       2.0125      0.00000
    153       2.4241      0.00000
    154       2.8067      0.00000
    155       2.8979      0.00000
    156       3.1687      0.00000
    157       3.3251      0.00000
    158       3.3348      0.00000
    159       3.3574      0.00000
    160       3.5638      0.00000
    161       3.7031      0.00000
    162       3.7354      0.00000
    163       3.7805      0.00000
    164       3.9730      0.00000
    165       4.0905      0.00000
    166       4.1232      0.00000
    167       4.2541      0.00000
    168       4.3039      0.00000
    169       4.3744      0.00000
    170       4.7666      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9565      1.00000
      2     -24.9561      1.00000
      3     -24.9131      1.00000
      4     -24.9116      1.00000
      5     -24.8767      1.00000
      6     -24.8763      1.00000
      7     -22.9386      1.00000
      8     -22.9295      1.00000
      9     -22.9252      1.00000
     10     -22.9079      1.00000
     11     -22.8228      1.00000
     12     -22.8161      1.00000
     13     -22.4540      1.00000
     14     -22.4480      1.00000
     15     -22.4451      1.00000
     16     -22.4352      1.00000
     17     -22.4198      1.00000
     18     -22.4192      1.00000
     19     -18.5347      1.00000
     20     -18.5314      1.00000
     21     -18.5267      1.00000
     22     -16.7617      1.00000
     23     -16.7605      1.00000
     24     -16.7525      1.00000
     25     -15.2949      1.00000
     26     -15.2851      1.00000
     27     -15.2681      1.00000
     28     -14.2560      1.00000
     29     -14.2545      1.00000
     30     -14.2518      1.00000
     31     -12.4188      1.00000
     32     -12.4106      1.00000
     33     -12.3893      1.00000
     34     -12.2622      1.00000
     35     -12.2165      1.00000
     36     -12.2156      1.00000
     37     -11.6431      1.00000
     38     -11.6238      1.00000
     39     -11.5562      1.00000
     40     -10.8518      1.00000
     41     -10.7353      1.00000
     42     -10.7157      1.00000
     43     -10.5293      1.00000
     44     -10.4380      1.00000
     45     -10.4332      1.00000
     46     -10.0911      1.00000
     47     -10.0627      1.00000
     48     -10.0258      1.00000
     49      -9.6817      1.00000
     50      -9.6030      1.00000
     51      -9.5984      1.00000
     52      -9.4330      1.00000
     53      -9.4013      1.00000
     54      -9.3552      1.00000
     55      -9.2123      1.00000
     56      -9.1005      1.00000
     57      -9.0775      1.00000
     58      -8.9455      1.00000
     59      -8.9165      1.00000
     60      -8.7595      1.00000
     61      -8.6544      1.00000
     62      -8.6487      1.00000
     63      -8.6341      1.00000
     64      -8.3085      1.00000
     65      -8.0460      1.00000
     66      -7.9977      1.00000
     67      -7.9671      1.00000
     68      -7.9155      1.00000
     69      -7.8935      1.00000
     70      -7.6064      1.00000
     71      -7.6052      1.00000
     72      -7.5405      1.00000
     73      -7.3251      1.00000
     74      -7.3143      1.00000
     75      -7.2877      1.00000
     76      -6.8963      1.00000
     77      -6.8900      1.00000
     78      -6.8827      1.00000
     79      -6.8257      1.00000
     80      -6.7675      1.00000
     81      -6.7477      1.00000
     82      -6.7198      1.00000
     83      -6.5764      1.00000
     84      -6.5450      1.00000
     85      -6.3269      1.00000
     86      -6.3068      1.00000
     87      -5.9709      1.00000
     88      -5.9288      1.00000
     89      -5.7797      1.00000
     90      -5.7266      1.00000
     91      -5.7147      1.00000
     92      -5.6744      1.00000
     93      -5.6448      1.00000
     94      -5.5806      1.00000
     95      -5.5634      1.00000
     96      -5.4263      1.00000
     97      -5.3641      1.00000
     98      -5.3510      1.00000
     99      -5.2658      1.00000
    100      -5.1460      1.00000
    101      -5.0888      1.00000
    102      -5.0595      1.00000
    103      -5.0411      1.00000
    104      -4.8590      1.00000
    105      -4.8433      1.00000
    106      -4.7550      1.00000
    107      -4.7383      1.00000
    108      -4.7027      1.00000
    109      -4.5054      1.00000
    110      -4.4954      1.00000
    111      -4.3938      1.00000
    112      -4.3675      1.00000
    113      -4.3304      1.00000
    114      -4.3020      1.00000
    115      -4.2917      1.00000
    116      -4.1991      1.00000
    117      -4.1304      1.00000
    118      -4.0745      1.00000
    119      -4.0712      1.00000
    120      -3.9947      1.00000
    121      -3.8690      1.00000
    122      -3.7711      1.00000
    123      -3.7649      1.00000
    124      -3.6466      1.00000
    125      -3.6175      1.00000
    126      -3.5980      1.00000
    127      -3.4403      1.00000
    128      -3.4327      1.00000
    129      -3.4052      1.00000
    130      -3.3339      1.00000
    131      -3.2393      1.00000
    132      -3.2315      1.00000
    133      -2.7797      1.00000
    134      -2.7320      1.00000
    135      -2.7230      1.00000
    136      -2.3873      1.00000
    137      -2.3375      1.00000
    138      -2.2931      1.00000
    139      -2.0223      1.00000
    140      -1.8902      1.00000
    141      -1.8641      1.00000
    142      -0.4033      0.00000
    143      -0.3788      0.00000
    144      -0.3688      0.00000
    145       1.4246      0.00000
    146       1.4584      0.00000
    147       1.4667      0.00000
    148       1.8337      0.00000
    149       1.8444      0.00000
    150       1.8622      0.00000
    151       2.2855      0.00000
    152       2.3283      0.00000
    153       2.5820      0.00000
    154       2.9548      0.00000
    155       3.0411      0.00000
    156       3.1392      0.00000
    157       3.2031      0.00000
    158       3.2473      0.00000
    159       3.3691      0.00000
    160       3.3758      0.00000
    161       3.6734      0.00000
    162       3.7254      0.00000
    163       3.7780      0.00000
    164       3.9533      0.00000
    165       3.9801      0.00000
    166       4.0692      0.00000
    167       4.1568      0.00000
    168       4.2158      0.00000
    169       4.4282      0.00000
    170       4.4488      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9575      1.00000
      2     -24.9551      1.00000
      3     -24.9126      1.00000
      4     -24.9122      1.00000
      5     -24.8770      1.00000
      6     -24.8760      1.00000
      7     -22.9386      1.00000
      8     -22.9330      1.00000
      9     -22.9185      1.00000
     10     -22.9106      1.00000
     11     -22.8303      1.00000
     12     -22.8092      1.00000
     13     -22.4556      1.00000
     14     -22.4498      1.00000
     15     -22.4408      1.00000
     16     -22.4358      1.00000
     17     -22.4212      1.00000
     18     -22.4185      1.00000
     19     -18.5439      1.00000
     20     -18.5271      1.00000
     21     -18.5217      1.00000
     22     -16.7643      1.00000
     23     -16.7557      1.00000
     24     -16.7549      1.00000
     25     -15.3262      1.00000
     26     -15.2787      1.00000
     27     -15.2413      1.00000
     28     -14.2578      1.00000
     29     -14.2560      1.00000
     30     -14.2503      1.00000
     31     -12.4867      1.00000
     32     -12.3637      1.00000
     33     -12.3267      1.00000
     34     -12.2626      1.00000
     35     -12.2356      1.00000
     36     -12.2074      1.00000
     37     -11.8114      1.00000
     38     -11.6118      1.00000
     39     -11.4433      1.00000
     40     -10.7708      1.00000
     41     -10.6695      1.00000
     42     -10.6394      1.00000
     43     -10.5849      1.00000
     44     -10.5609      1.00000
     45     -10.4627      1.00000
     46     -10.1139      1.00000
     47     -10.0815      1.00000
     48     -10.0211      1.00000
     49      -9.6592      1.00000
     50      -9.6275      1.00000
     51      -9.6025      1.00000
     52      -9.4948      1.00000
     53      -9.3686      1.00000
     54      -9.3214      1.00000
     55      -9.1672      1.00000
     56      -9.1493      1.00000
     57      -9.0630      1.00000
     58      -8.9599      1.00000
     59      -8.8713      1.00000
     60      -8.7022      1.00000
     61      -8.6881      1.00000
     62      -8.6499      1.00000
     63      -8.6303      1.00000
     64      -8.2465      1.00000
     65      -8.1671      1.00000
     66      -7.9965      1.00000
     67      -7.9402      1.00000
     68      -7.9263      1.00000
     69      -7.8706      1.00000
     70      -7.6081      1.00000
     71      -7.5875      1.00000
     72      -7.5695      1.00000
     73      -7.3544      1.00000
     74      -7.3212      1.00000
     75      -7.2988      1.00000
     76      -6.9211      1.00000
     77      -6.8650      1.00000
     78      -6.8534      1.00000
     79      -6.8189      1.00000
     80      -6.7732      1.00000
     81      -6.7369      1.00000
     82      -6.6811      1.00000
     83      -6.6126      1.00000
     84      -6.5225      1.00000
     85      -6.3379      1.00000
     86      -6.2822      1.00000
     87      -6.0364      1.00000
     88      -5.8958      1.00000
     89      -5.7968      1.00000
     90      -5.7475      1.00000
     91      -5.7242      1.00000
     92      -5.6705      1.00000
     93      -5.6166      1.00000
     94      -5.5463      1.00000
     95      -5.5057      1.00000
     96      -5.4673      1.00000
     97      -5.3512      1.00000
     98      -5.3386      1.00000
     99      -5.2629      1.00000
    100      -5.2046      1.00000
    101      -5.1947      1.00000
    102      -5.0177      1.00000
    103      -4.9882      1.00000
    104      -4.9044      1.00000
    105      -4.8047      1.00000
    106      -4.7770      1.00000
    107      -4.7356      1.00000
    108      -4.6518      1.00000
    109      -4.5200      1.00000
    110      -4.4861      1.00000
    111      -4.4138      1.00000
    112      -4.4003      1.00000
    113      -4.2987      1.00000
    114      -4.2982      1.00000
    115      -4.2382      1.00000
    116      -4.1930      1.00000
    117      -4.1621      1.00000
    118      -4.0879      1.00000
    119      -4.0718      1.00000
    120      -4.0435      1.00000
    121      -3.8167      1.00000
    122      -3.7746      1.00000
    123      -3.7731      1.00000
    124      -3.6779      1.00000
    125      -3.6250      1.00000
    126      -3.5718      1.00000
    127      -3.4566      1.00000
    128      -3.4006      1.00000
    129      -3.3876      1.00000
    130      -3.3134      1.00000
    131      -3.2963      1.00000
    132      -3.2359      1.00000
    133      -2.7535      1.00000
    134      -2.7109      1.00000
    135      -2.7000      1.00000
    136      -2.4669      1.00000
    137      -2.3577      1.00000
    138      -2.2427      1.00000
    139      -1.9980      1.00000
    140      -1.9372      1.00000
    141      -1.8428      1.00000
    142      -0.4059      0.00000
    143      -0.3888      0.00000
    144      -0.3583      0.00000
    145       1.4391      0.00000
    146       1.4429      0.00000
    147       1.4772      0.00000
    148       1.8176      0.00000
    149       1.8511      0.00000
    150       1.8645      0.00000
    151       2.1798      0.00000
    152       2.4359      0.00000
    153       2.7197      0.00000
    154       2.8461      0.00000
    155       3.0418      0.00000
    156       3.0948      0.00000
    157       3.1935      0.00000
    158       3.2965      0.00000
    159       3.3921      0.00000
    160       3.4442      0.00000
    161       3.4671      0.00000
    162       3.5390      0.00000
    163       3.7350      0.00000
    164       3.8777      0.00000
    165       4.0384      0.00000
    166       4.1205      0.00000
    167       4.2863      0.00000
    168       4.4894      0.00000
    169       4.5451      0.00000
    170       4.5514      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9931      1.00000
      2     -24.9903      1.00000
      3     -24.8864      1.00000
      4     -24.8852      1.00000
      5     -24.8790      1.00000
      6     -24.8754      1.00000
      7     -22.9047      1.00000
      8     -22.8961      1.00000
      9     -22.8669      1.00000
     10     -22.8649      1.00000
     11     -22.8362      1.00000
     12     -22.8048      1.00000
     13     -22.4736      1.00000
     14     -22.4698      1.00000
     15     -22.4618      1.00000
     16     -22.4553      1.00000
     17     -22.4539      1.00000
     18     -22.4500      1.00000
     19     -18.5563      1.00000
     20     -18.5339      1.00000
     21     -18.5228      1.00000
     22     -16.7778      1.00000
     23     -16.7621      1.00000
     24     -16.7578      1.00000
     25     -15.3166      1.00000
     26     -15.2665      1.00000
     27     -15.2229      1.00000
     28     -14.2812      1.00000
     29     -14.2786      1.00000
     30     -14.2748      1.00000
     31     -12.4362      1.00000
     32     -12.3876      1.00000
     33     -12.3492      1.00000
     34     -12.2465      1.00000
     35     -12.2177      1.00000
     36     -12.1481      1.00000
     37     -11.7929      1.00000
     38     -11.5607      1.00000
     39     -11.3816      1.00000
     40     -10.8278      1.00000
     41     -10.7387      1.00000
     42     -10.7079      1.00000
     43     -10.5329      1.00000
     44     -10.5173      1.00000
     45     -10.3792      1.00000
     46     -10.0952      1.00000
     47     -10.0200      1.00000
     48      -9.9518      1.00000
     49      -9.7630      1.00000
     50      -9.7084      1.00000
     51      -9.6558      1.00000
     52      -9.4853      1.00000
     53      -9.3839      1.00000
     54      -9.3416      1.00000
     55      -9.2786      1.00000
     56      -9.2341      1.00000
     57      -9.2033      1.00000
     58      -8.8653      1.00000
     59      -8.8032      1.00000
     60      -8.7330      1.00000
     61      -8.7044      1.00000
     62      -8.5981      1.00000
     63      -8.5697      1.00000
     64      -8.1664      1.00000
     65      -8.1172      1.00000
     66      -8.0159      1.00000
     67      -7.7627      1.00000
     68      -7.7328      1.00000
     69      -7.7299      1.00000
     70      -7.6728      1.00000
     71      -7.6400      1.00000
     72      -7.6103      1.00000
     73      -7.4470      1.00000
     74      -7.4206      1.00000
     75      -7.4088      1.00000
     76      -6.9842      1.00000
     77      -6.9516      1.00000
     78      -6.9305      1.00000
     79      -6.7474      1.00000
     80      -6.7116      1.00000
     81      -6.6787      1.00000
     82      -6.6282      1.00000
     83      -6.6189      1.00000
     84      -6.5315      1.00000
     85      -6.3420      1.00000
     86      -6.2559      1.00000
     87      -6.0497      1.00000
     88      -6.0328      1.00000
     89      -5.9982      1.00000
     90      -5.9601      1.00000
     91      -5.7981      1.00000
     92      -5.6342      1.00000
     93      -5.5068      1.00000
     94      -5.4880      1.00000
     95      -5.4587      1.00000
     96      -5.4195      1.00000
     97      -5.4128      1.00000
     98      -5.3960      1.00000
     99      -5.3879      1.00000
    100      -5.1616      1.00000
    101      -5.1330      1.00000
    102      -5.1275      1.00000
    103      -5.0618      1.00000
    104      -4.8113      1.00000
    105      -4.7909      1.00000
    106      -4.7579      1.00000
    107      -4.6299      1.00000
    108      -4.5137      1.00000
    109      -4.4873      1.00000
    110      -4.4417      1.00000
    111      -4.4063      1.00000
    112      -4.3711      1.00000
    113      -4.3403      1.00000
    114      -4.3166      1.00000
    115      -4.2952      1.00000
    116      -4.1884      1.00000
    117      -4.1735      1.00000
    118      -4.0512      1.00000
    119      -3.9979      1.00000
    120      -3.9518      1.00000
    121      -3.7513      1.00000
    122      -3.6949      1.00000
    123      -3.6805      1.00000
    124      -3.6664      1.00000
    125      -3.6158      1.00000
    126      -3.5606      1.00000
    127      -3.4903      1.00000
    128      -3.4678      1.00000
    129      -3.4604      1.00000
    130      -3.3738      1.00000
    131      -3.3404      1.00000
    132      -3.2876      1.00000
    133      -2.7388      1.00000
    134      -2.7001      1.00000
    135      -2.6754      1.00000
    136      -2.3853      1.00000
    137      -2.3004      1.00000
    138      -2.2118      1.00000
    139      -1.9761      1.00000
    140      -1.9393      1.00000
    141      -1.8403      1.00000
    142      -0.3108      0.00000
    143      -0.3089      0.00000
    144      -0.2974      0.00000
    145       1.3486      0.00000
    146       1.3510      0.00000
    147       1.3767      0.00000
    148       1.7492      0.00000
    149       1.7823      0.00000
    150       1.7838      0.00000
    151       1.8993      0.00000
    152       2.0654      0.00000
    153       2.5551      0.00000
    154       2.6765      0.00000
    155       2.8727      0.00000
    156       3.1619      0.00000
    157       3.3089      0.00000
    158       3.3288      0.00000
    159       3.3453      0.00000
    160       3.5877      0.00000
    161       3.6379      0.00000
    162       3.7086      0.00000
    163       3.8237      0.00000
    164       4.0064      0.00000
    165       4.1228      0.00000
    166       4.2488      0.00000
    167       4.2705      0.00000
    168       4.3533      0.00000
    169       4.5341      0.00000
    170       4.5651      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9936      1.00000
      2     -24.9896      1.00000
      3     -24.8868      1.00000
      4     -24.8851      1.00000
      5     -24.8784      1.00000
      6     -24.8757      1.00000
      7     -22.9058      1.00000
      8     -22.8918      1.00000
      9     -22.8732      1.00000
     10     -22.8655      1.00000
     11     -22.8292      1.00000
     12     -22.8079      1.00000
     13     -22.4739      1.00000
     14     -22.4687      1.00000
     15     -22.4628      1.00000
     16     -22.4551      1.00000
     17     -22.4534      1.00000
     18     -22.4504      1.00000
     19     -18.5610      1.00000
     20     -18.5291      1.00000
     21     -18.5227      1.00000
     22     -16.7815      1.00000
     23     -16.7596      1.00000
     24     -16.7570      1.00000
     25     -15.3260      1.00000
     26     -15.2526      1.00000
     27     -15.2261      1.00000
     28     -14.2812      1.00000
     29     -14.2802      1.00000
     30     -14.2747      1.00000
     31     -12.4449      1.00000
     32     -12.3754      1.00000
     33     -12.3532      1.00000
     34     -12.2459      1.00000
     35     -12.1989      1.00000
     36     -12.1494      1.00000
     37     -11.8459      1.00000
     38     -11.5088      1.00000
     39     -11.4087      1.00000
     40     -10.8010      1.00000
     41     -10.7275      1.00000
     42     -10.6501      1.00000
     43     -10.5936      1.00000
     44     -10.5376      1.00000
     45     -10.3831      1.00000
     46     -10.0862      1.00000
     47     -10.0367      1.00000
     48      -9.9390      1.00000
     49      -9.7811      1.00000
     50      -9.7254      1.00000
     51      -9.6409      1.00000
     52      -9.5048      1.00000
     53      -9.3690      1.00000
     54      -9.3588      1.00000
     55      -9.2485      1.00000
     56      -9.2418      1.00000
     57      -9.1713      1.00000
     58      -8.8684      1.00000
     59      -8.8249      1.00000
     60      -8.7206      1.00000
     61      -8.6952      1.00000
     62      -8.6069      1.00000
     63      -8.5693      1.00000
     64      -8.1723      1.00000
     65      -8.1141      1.00000
     66      -8.0274      1.00000
     67      -7.7697      1.00000
     68      -7.7316      1.00000
     69      -7.7253      1.00000
     70      -7.6752      1.00000
     71      -7.6270      1.00000
     72      -7.6118      1.00000
     73      -7.4497      1.00000
     74      -7.4240      1.00000
     75      -7.4082      1.00000
     76      -6.9734      1.00000
     77      -6.9451      1.00000
     78      -6.9276      1.00000
     79      -6.7526      1.00000
     80      -6.7159      1.00000
     81      -6.6733      1.00000
     82      -6.6322      1.00000
     83      -6.6110      1.00000
     84      -6.5454      1.00000
     85      -6.3325      1.00000
     86      -6.2750      1.00000
     87      -6.0439      1.00000
     88      -6.0231      1.00000
     89      -6.0072      1.00000
     90      -5.9532      1.00000
     91      -5.7834      1.00000
     92      -5.6763      1.00000
     93      -5.4964      1.00000
     94      -5.4757      1.00000
     95      -5.4610      1.00000
     96      -5.4217      1.00000
     97      -5.4124      1.00000
     98      -5.3935      1.00000
     99      -5.3836      1.00000
    100      -5.1513      1.00000
    101      -5.1272      1.00000
    102      -5.1222      1.00000
    103      -5.0742      1.00000
    104      -4.8161      1.00000
    105      -4.7833      1.00000
    106      -4.7565      1.00000
    107      -4.6696      1.00000
    108      -4.5057      1.00000
    109      -4.4673      1.00000
    110      -4.4478      1.00000
    111      -4.4056      1.00000
    112      -4.3655      1.00000
    113      -4.3399      1.00000
    114      -4.3186      1.00000
    115      -4.2867      1.00000
    116      -4.2111      1.00000
    117      -4.1874      1.00000
    118      -4.0310      1.00000
    119      -4.0058      1.00000
    120      -3.9390      1.00000
    121      -3.7640      1.00000
    122      -3.6875      1.00000
    123      -3.6762      1.00000
    124      -3.6668      1.00000
    125      -3.5972      1.00000
    126      -3.5663      1.00000
    127      -3.4959      1.00000
    128      -3.4693      1.00000
    129      -3.4597      1.00000
    130      -3.3679      1.00000
    131      -3.3474      1.00000
    132      -3.2940      1.00000
    133      -2.7300      1.00000
    134      -2.6925      1.00000
    135      -2.6788      1.00000
    136      -2.4019      1.00000
    137      -2.2802      1.00000
    138      -2.2297      1.00000
    139      -1.9840      1.00000
    140      -1.9170      1.00000
    141      -1.8498      1.00000
    142      -0.3114      0.00000
    143      -0.3070      0.00000
    144      -0.2994      0.00000
    145       1.3524      0.00000
    146       1.3537      0.00000
    147       1.3731      0.00000
    148       1.7537      0.00000
    149       1.7784      0.00000
    150       1.7823      0.00000
    151       1.8659      0.00000
    152       2.1121      0.00000
    153       2.6231      0.00000
    154       2.6399      0.00000
    155       2.8745      0.00000
    156       3.0467      0.00000
    157       3.3047      0.00000
    158       3.3292      0.00000
    159       3.3464      0.00000
    160       3.4957      0.00000
    161       3.6278      0.00000
    162       3.7309      0.00000
    163       3.9100      0.00000
    164       4.0664      0.00000
    165       4.1769      0.00000
    166       4.2260      0.00000
    167       4.3057      0.00000
    168       4.4096      0.00000
    169       4.5521      0.00000
    170       4.7435      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9571      1.00000
      2     -24.9554      1.00000
      3     -24.9127      1.00000
      4     -24.9121      1.00000
      5     -24.8773      1.00000
      6     -24.8757      1.00000
      7     -22.9384      1.00000
      8     -22.9356      1.00000
      9     -22.9150      1.00000
     10     -22.9101      1.00000
     11     -22.8357      1.00000
     12     -22.8051      1.00000
     13     -22.4550      1.00000
     14     -22.4521      1.00000
     15     -22.4389      1.00000
     16     -22.4355      1.00000
     17     -22.4222      1.00000
     18     -22.4181      1.00000
     19     -18.5416      1.00000
     20     -18.5300      1.00000
     21     -18.5210      1.00000
     22     -16.7630      1.00000
     23     -16.7567      1.00000
     24     -16.7553      1.00000
     25     -15.3202      1.00000
     26     -15.2910      1.00000
     27     -15.2335      1.00000
     28     -14.2582      1.00000
     29     -14.2572      1.00000
     30     -14.2519      1.00000
     31     -12.4623      1.00000
     32     -12.3778      1.00000
     33     -12.3230      1.00000
     34     -12.2713      1.00000
     35     -12.2350      1.00000
     36     -12.2090      1.00000
     37     -11.7992      1.00000
     38     -11.6650      1.00000
     39     -11.3912      1.00000
     40     -10.7868      1.00000
     41     -10.6811      1.00000
     42     -10.6147      1.00000
     43     -10.5879      1.00000
     44     -10.5822      1.00000
     45     -10.4684      1.00000
     46     -10.1092      1.00000
     47     -10.0689      1.00000
     48     -10.0032      1.00000
     49      -9.6707      1.00000
     50      -9.6274      1.00000
     51      -9.6106      1.00000
     52      -9.4805      1.00000
     53      -9.3975      1.00000
     54      -9.3189      1.00000
     55      -9.1621      1.00000
     56      -9.1429      1.00000
     57      -9.0661      1.00000
     58      -8.9571      1.00000
     59      -8.8375      1.00000
     60      -8.7140      1.00000
     61      -8.6950      1.00000
     62      -8.6477      1.00000
     63      -8.6316      1.00000
     64      -8.2585      1.00000
     65      -8.1957      1.00000
     66      -7.9727      1.00000
     67      -7.9474      1.00000
     68      -7.9305      1.00000
     69      -7.8424      1.00000
     70      -7.6083      1.00000
     71      -7.5906      1.00000
     72      -7.5677      1.00000
     73      -7.3641      1.00000
     74      -7.3197      1.00000
     75      -7.3033      1.00000
     76      -6.9199      1.00000
     77      -6.8556      1.00000
     78      -6.8491      1.00000
     79      -6.8368      1.00000
     80      -6.7834      1.00000
     81      -6.7140      1.00000
     82      -6.6828      1.00000
     83      -6.6256      1.00000
     84      -6.5092      1.00000
     85      -6.3492      1.00000
     86      -6.2692      1.00000
     87      -6.0639      1.00000
     88      -5.8612      1.00000
     89      -5.7937      1.00000
     90      -5.7547      1.00000
     91      -5.7337      1.00000
     92      -5.6878      1.00000
     93      -5.6149      1.00000
     94      -5.5353      1.00000
     95      -5.5227      1.00000
     96      -5.4467      1.00000
     97      -5.3636      1.00000
     98      -5.3435      1.00000
     99      -5.2529      1.00000
    100      -5.1917      1.00000
    101      -5.1692      1.00000
    102      -5.0525      1.00000
    103      -4.9779      1.00000
    104      -4.8820      1.00000
    105      -4.8225      1.00000
    106      -4.7833      1.00000
    107      -4.7195      1.00000
    108      -4.6542      1.00000
    109      -4.5493      1.00000
    110      -4.4851      1.00000
    111      -4.4360      1.00000
    112      -4.3854      1.00000
    113      -4.3101      1.00000
    114      -4.2918      1.00000
    115      -4.2623      1.00000
    116      -4.1761      1.00000
    117      -4.1515      1.00000
    118      -4.0931      1.00000
    119      -4.0506      1.00000
    120      -4.0260      1.00000
    121      -3.8174      1.00000
    122      -3.7712      1.00000
    123      -3.7656      1.00000
    124      -3.6825      1.00000
    125      -3.6520      1.00000
    126      -3.5648      1.00000
    127      -3.4434      1.00000
    128      -3.4012      1.00000
    129      -3.3921      1.00000
    130      -3.3348      1.00000
    131      -3.2991      1.00000
    132      -3.2277      1.00000
    133      -2.7464      1.00000
    134      -2.7112      1.00000
    135      -2.6875      1.00000
    136      -2.4633      1.00000
    137      -2.3904      1.00000
    138      -2.2108      1.00000
    139      -2.0040      1.00000
    140      -1.9625      1.00000
    141      -1.8262      1.00000
    142      -0.4057      0.00000
    143      -0.3959      0.00000
    144      -0.3518      0.00000
    145       1.4327      0.00000
    146       1.4419      0.00000
    147       1.4859      0.00000
    148       1.8087      0.00000
    149       1.8577      0.00000
    150       1.8642      0.00000
    151       2.2104      0.00000
    152       2.3877      0.00000
    153       2.7184      0.00000
    154       2.8697      0.00000
    155       2.9890      0.00000
    156       3.1054      0.00000
    157       3.1842      0.00000
    158       3.3006      0.00000
    159       3.4398      0.00000
    160       3.4456      0.00000
    161       3.4759      0.00000
    162       3.6373      0.00000
    163       3.7771      0.00000
    164       3.8124      0.00000
    165       3.9609      0.00000
    166       4.1011      0.00000
    167       4.2653      0.00000
    168       4.4479      0.00000
    169       4.4887      0.00000
    170       4.5941      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9571      1.00000
      2     -24.9554      1.00000
      3     -24.9127      1.00000
      4     -24.9121      1.00000
      5     -24.8773      1.00000
      6     -24.8758      1.00000
      7     -22.9388      1.00000
      8     -22.9352      1.00000
      9     -22.9149      1.00000
     10     -22.9102      1.00000
     11     -22.8357      1.00000
     12     -22.8052      1.00000
     13     -22.4550      1.00000
     14     -22.4521      1.00000
     15     -22.4389      1.00000
     16     -22.4355      1.00000
     17     -22.4221      1.00000
     18     -22.4181      1.00000
     19     -18.5416      1.00000
     20     -18.5300      1.00000
     21     -18.5210      1.00000
     22     -16.7631      1.00000
     23     -16.7567      1.00000
     24     -16.7553      1.00000
     25     -15.3204      1.00000
     26     -15.2909      1.00000
     27     -15.2336      1.00000
     28     -14.2578      1.00000
     29     -14.2570      1.00000
     30     -14.2525      1.00000
     31     -12.4641      1.00000
     32     -12.3734      1.00000
     33     -12.3267      1.00000
     34     -12.2690      1.00000
     35     -12.2366      1.00000
     36     -12.2083      1.00000
     37     -11.8016      1.00000
     38     -11.6623      1.00000
     39     -11.3925      1.00000
     40     -10.7701      1.00000
     41     -10.6955      1.00000
     42     -10.6296      1.00000
     43     -10.6117      1.00000
     44     -10.5439      1.00000
     45     -10.4694      1.00000
     46     -10.0984      1.00000
     47     -10.0812      1.00000
     48     -10.0029      1.00000
     49      -9.6647      1.00000
     50      -9.6362      1.00000
     51      -9.6074      1.00000
     52      -9.4833      1.00000
     53      -9.3923      1.00000
     54      -9.3215      1.00000
     55      -9.1665      1.00000
     56      -9.1272      1.00000
     57      -9.0782      1.00000
     58      -8.9597      1.00000
     59      -8.8343      1.00000
     60      -8.7205      1.00000
     61      -8.6883      1.00000
     62      -8.6430      1.00000
     63      -8.6351      1.00000
     64      -8.2535      1.00000
     65      -8.2045      1.00000
     66      -7.9696      1.00000
     67      -7.9475      1.00000
     68      -7.9312      1.00000
     69      -7.8411      1.00000
     70      -7.6074      1.00000
     71      -7.5931      1.00000
     72      -7.5670      1.00000
     73      -7.3639      1.00000
     74      -7.3241      1.00000
     75      -7.2989      1.00000
     76      -6.9175      1.00000
     77      -6.8719      1.00000
     78      -6.8349      1.00000
     79      -6.8303      1.00000
     80      -6.7909      1.00000
     81      -6.7190      1.00000
     82      -6.6747      1.00000
     83      -6.6275      1.00000
     84      -6.5101      1.00000
     85      -6.3493      1.00000
     86      -6.2688      1.00000
     87      -6.0643      1.00000
     88      -5.8617      1.00000
     89      -5.7864      1.00000
     90      -5.7598      1.00000
     91      -5.7376      1.00000
     92      -5.6875      1.00000
     93      -5.6065      1.00000
     94      -5.5497      1.00000
     95      -5.5168      1.00000
     96      -5.4493      1.00000
     97      -5.3649      1.00000
     98      -5.3263      1.00000
     99      -5.2602      1.00000
    100      -5.1921      1.00000
    101      -5.1807      1.00000
    102      -5.0352      1.00000
    103      -4.9864      1.00000
    104      -4.8857      1.00000
    105      -4.8190      1.00000
    106      -4.7860      1.00000
    107      -4.7143      1.00000
    108      -4.6548      1.00000
    109      -4.5520      1.00000
    110      -4.4847      1.00000
    111      -4.4372      1.00000
    112      -4.3862      1.00000
    113      -4.3072      1.00000
    114      -4.2991      1.00000
    115      -4.2557      1.00000
    116      -4.1795      1.00000
    117      -4.1401      1.00000
    118      -4.0978      1.00000
    119      -4.0610      1.00000
    120      -4.0183      1.00000
    121      -3.8225      1.00000
    122      -3.7706      1.00000
    123      -3.7568      1.00000
    124      -3.6949      1.00000
    125      -3.6433      1.00000
    126      -3.5661      1.00000
    127      -3.4446      1.00000
    128      -3.4048      1.00000
    129      -3.3876      1.00000
    130      -3.3241      1.00000
    131      -3.3116      1.00000
    132      -3.2257      1.00000
    133      -2.7478      1.00000
    134      -2.7058      1.00000
    135      -2.6915      1.00000
    136      -2.4647      1.00000
    137      -2.3881      1.00000
    138      -2.2120      1.00000
    139      -2.0024      1.00000
    140      -1.9636      1.00000
    141      -1.8262      1.00000
    142      -0.4056      0.00000
    143      -0.3959      0.00000
    144      -0.3518      0.00000
    145       1.4349      0.00000
    146       1.4393      0.00000
    147       1.4864      0.00000
    148       1.8090      0.00000
    149       1.8566      0.00000
    150       1.8648      0.00000
    151       2.2107      0.00000
    152       2.3866      0.00000
    153       2.7234      0.00000
    154       2.8688      0.00000
    155       2.9833      0.00000
    156       3.0902      0.00000
    157       3.1982      0.00000
    158       3.3233      0.00000
    159       3.3915      0.00000
    160       3.4727      0.00000
    161       3.5060      0.00000
    162       3.5962      0.00000
    163       3.7917      0.00000
    164       3.8105      0.00000
    165       3.9746      0.00000
    166       4.0746      0.00000
    167       4.3185      0.00000
    168       4.4486      0.00000
    169       4.5323      0.00000
    170       4.6017      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.9936      1.00000
      2     -24.9896      1.00000
      3     -24.8867      1.00000
      4     -24.8853      1.00000
      5     -24.8783      1.00000
      6     -24.8757      1.00000
      7     -22.9060      1.00000
      8     -22.8913      1.00000
      9     -22.8732      1.00000
     10     -22.8661      1.00000
     11     -22.8288      1.00000
     12     -22.8081      1.00000
     13     -22.4740      1.00000
     14     -22.4685      1.00000
     15     -22.4632      1.00000
     16     -22.4551      1.00000
     17     -22.4530      1.00000
     18     -22.4506      1.00000
     19     -18.5610      1.00000
     20     -18.5291      1.00000
     21     -18.5227      1.00000
     22     -16.7815      1.00000
     23     -16.7596      1.00000
     24     -16.7570      1.00000
     25     -15.3259      1.00000
     26     -15.2531      1.00000
     27     -15.2257      1.00000
     28     -14.2809      1.00000
     29     -14.2799      1.00000
     30     -14.2753      1.00000
     31     -12.4443      1.00000
     32     -12.3778      1.00000
     33     -12.3515      1.00000
     34     -12.2462      1.00000
     35     -12.1971      1.00000
     36     -12.1512      1.00000
     37     -11.8456      1.00000
     38     -11.5077      1.00000
     39     -11.4096      1.00000
     40     -10.8047      1.00000
     41     -10.7274      1.00000
     42     -10.6484      1.00000
     43     -10.6035      1.00000
     44     -10.5105      1.00000
     45     -10.3994      1.00000
     46     -10.1039      1.00000
     47     -10.0120      1.00000
     48      -9.9421      1.00000
     49      -9.7908      1.00000
     50      -9.7140      1.00000
     51      -9.6462      1.00000
     52      -9.5052      1.00000
     53      -9.3769      1.00000
     54      -9.3444      1.00000
     55      -9.2710      1.00000
     56      -9.2216      1.00000
     57      -9.1746      1.00000
     58      -8.8655      1.00000
     59      -8.8256      1.00000
     60      -8.7261      1.00000
     61      -8.6922      1.00000
     62      -8.6074      1.00000
     63      -8.5687      1.00000
     64      -8.1774      1.00000
     65      -8.1006      1.00000
     66      -8.0363      1.00000
     67      -7.7690      1.00000
     68      -7.7292      1.00000
     69      -7.7275      1.00000
     70      -7.6751      1.00000
     71      -7.6274      1.00000
     72      -7.6117      1.00000
     73      -7.4477      1.00000
     74      -7.4265      1.00000
     75      -7.4075      1.00000
     76      -6.9754      1.00000
     77      -6.9478      1.00000
     78      -6.9219      1.00000
     79      -6.7545      1.00000
     80      -6.7173      1.00000
     81      -6.6669      1.00000
     82      -6.6362      1.00000
     83      -6.6125      1.00000
     84      -6.5441      1.00000
     85      -6.3297      1.00000
     86      -6.2789      1.00000
     87      -6.0430      1.00000
     88      -6.0245      1.00000
     89      -6.0048      1.00000
     90      -5.9524      1.00000
     91      -5.7864      1.00000
     92      -5.6733      1.00000
     93      -5.5090      1.00000
     94      -5.4698      1.00000
     95      -5.4533      1.00000
     96      -5.4261      1.00000
     97      -5.4120      1.00000
     98      -5.3914      1.00000
     99      -5.3837      1.00000
    100      -5.1534      1.00000
    101      -5.1261      1.00000
    102      -5.1188      1.00000
    103      -5.0773      1.00000
    104      -4.8158      1.00000
    105      -4.7879      1.00000
    106      -4.7481      1.00000
    107      -4.6747      1.00000
    108      -4.5010      1.00000
    109      -4.4737      1.00000
    110      -4.4416      1.00000
    111      -4.4107      1.00000
    112      -4.3613      1.00000
    113      -4.3433      1.00000
    114      -4.3178      1.00000
    115      -4.2873      1.00000
    116      -4.2170      1.00000
    117      -4.1775      1.00000
    118      -4.0402      1.00000
    119      -3.9996      1.00000
    120      -3.9391      1.00000
    121      -3.7641      1.00000
    122      -3.6857      1.00000
    123      -3.6811      1.00000
    124      -3.6632      1.00000
    125      -3.5959      1.00000
    126      -3.5675      1.00000
    127      -3.4974      1.00000
    128      -3.4650      1.00000
    129      -3.4613      1.00000
    130      -3.3826      1.00000
    131      -3.3279      1.00000
    132      -3.3005      1.00000
    133      -2.7316      1.00000
    134      -2.6932      1.00000
    135      -2.6766      1.00000
    136      -2.4011      1.00000
    137      -2.2815      1.00000
    138      -2.2295      1.00000
    139      -1.9819      1.00000
    140      -1.9199      1.00000
    141      -1.8488      1.00000
    142      -0.3109      0.00000
    143      -0.3075      0.00000
    144      -0.2994      0.00000
    145       1.3511      0.00000
    146       1.3551      0.00000
    147       1.3730      0.00000
    148       1.7551      0.00000
    149       1.7769      0.00000
    150       1.7818      0.00000
    151       1.8668      0.00000
    152       2.1120      0.00000
    153       2.6233      0.00000
    154       2.6374      0.00000
    155       2.8792      0.00000
    156       3.0477      0.00000
    157       3.3062      0.00000
    158       3.3137      0.00000
    159       3.3520      0.00000
    160       3.5002      0.00000
    161       3.6263      0.00000
    162       3.7270      0.00000
    163       3.9355      0.00000
    164       4.0865      0.00000
    165       4.1031      0.00000
    166       4.2857      0.00000
    167       4.3110      0.00000
    168       4.3585      0.00000
    169       4.5625      0.00000
    170       4.6005      0.00000

 spin component 2

 k-point     1 :       0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8788      1.00000
      2     -24.8779      1.00000
      3     -24.7801      1.00000
      4     -24.7754      1.00000
      5     -24.7694      1.00000
      6     -24.7686      1.00000
      7     -22.7107      1.00000
      8     -22.7066      1.00000
      9     -22.7008      1.00000
     10     -22.6620      1.00000
     11     -22.6311      1.00000
     12     -22.6253      1.00000
     13     -22.3291      1.00000
     14     -22.3267      1.00000
     15     -22.3257      1.00000
     16     -22.3094      1.00000
     17     -22.3090      1.00000
     18     -22.3070      1.00000
     19     -18.5009      1.00000
     20     -18.4939      1.00000
     21     -18.4753      1.00000
     22     -16.7442      1.00000
     23     -16.7401      1.00000
     24     -16.7265      1.00000
     25     -15.2223      1.00000
     26     -15.2044      1.00000
     27     -15.1763      1.00000
     28     -14.2324      1.00000
     29     -14.2227      1.00000
     30     -14.2210      1.00000
     31     -12.3414      1.00000
     32     -12.3304      1.00000
     33     -12.3254      1.00000
     34     -12.0986      1.00000
     35     -12.0871      1.00000
     36     -12.0428      1.00000
     37     -11.5023      1.00000
     38     -11.4112      1.00000
     39     -11.2426      1.00000
     40     -10.6860      1.00000
     41     -10.5844      1.00000
     42     -10.5609      1.00000
     43     -10.2820      1.00000
     44     -10.2245      1.00000
     45     -10.2033      1.00000
     46      -9.8962      1.00000
     47      -9.8735      1.00000
     48      -9.8340      1.00000
     49      -9.5388      1.00000
     50      -9.5067      1.00000
     51      -9.5031      1.00000
     52      -9.2784      1.00000
     53      -9.2199      1.00000
     54      -9.1891      1.00000
     55      -9.0906      1.00000
     56      -9.0554      1.00000
     57      -9.0001      1.00000
     58      -8.7054      1.00000
     59      -8.6938      1.00000
     60      -8.6339      1.00000
     61      -8.6062      1.00000
     62      -8.4848      1.00000
     63      -8.4777      1.00000
     64      -7.9918      1.00000
     65      -7.8246      1.00000
     66      -7.8161      1.00000
     67      -7.6846      1.00000
     68      -7.6557      1.00000
     69      -7.6519      1.00000
     70      -7.5016      1.00000
     71      -7.4875      1.00000
     72      -7.4344      1.00000
     73      -7.0852      1.00000
     74      -7.0604      1.00000
     75      -7.0515      1.00000
     76      -6.7807      1.00000
     77      -6.7673      1.00000
     78      -6.7635      1.00000
     79      -6.2649      1.00000
     80      -6.2587      1.00000
     81      -6.2344      1.00000
     82      -6.1208      1.00000
     83      -6.0636      1.00000
     84      -6.0575      1.00000
     85      -5.7180      1.00000
     86      -5.6985      1.00000
     87      -5.5310      1.00000
     88      -5.4519      1.00000
     89      -5.2021      1.00000
     90      -5.1869      1.00000
     91      -5.0782      1.00000
     92      -5.0684      1.00000
     93      -5.0381      1.00000
     94      -4.9750      1.00000
     95      -4.9603      1.00000
     96      -4.9105      1.00000
     97      -4.8986      1.00000
     98      -4.8857      1.00000
     99      -4.7454      1.00000
    100      -4.5855      1.00000
    101      -4.5091      1.00000
    102      -4.4846      1.00000
    103      -4.3319      1.00000
    104      -4.1962      1.00000
    105      -4.1818      1.00000
    106      -4.0017      1.00000
    107      -3.9735      1.00000
    108      -3.9680      1.00000
    109      -2.7833      1.00000
    110      -2.7257      1.00000
    111      -2.7214      1.00000
    112      -1.9974      1.00000
    113      -1.9803      1.00000
    114      -1.8124      1.00000
    115      -1.6677      1.00000
    116      -1.5698      1.00000
    117      -1.5511      1.00000
    118      -1.0372      0.00000
    119      -0.8872      0.00000
    120      -0.8591      0.00000
    121      -0.8516      0.00000
    122      -0.8032      0.00000
    123      -0.7861      0.00000
    124      -0.6960      0.00000
    125      -0.6937      0.00000
    126      -0.6616      0.00000
    127      -0.6340      0.00000
    128      -0.6201      0.00000
    129      -0.5947      0.00000
    130      -0.4087      0.00000
    131      -0.4018      0.00000
    132      -0.3172      0.00000
    133      -0.2817      0.00000
    134      -0.2700      0.00000
    135      -0.2181      0.00000
    136       0.0465      0.00000
    137       0.0714      0.00000
    138       0.0959      0.00000
    139       0.7169      0.00000
    140       0.7257      0.00000
    141       0.7350      0.00000
    142       0.8457      0.00000
    143       0.8653      0.00000
    144       0.8711      0.00000
    145       1.5271      0.00000
    146       1.5469      0.00000
    147       1.5497      0.00000
    148       1.9276      0.00000
    149       1.9298      0.00000
    150       1.9435      0.00000
    151       2.2318      0.00000
    152       2.3030      0.00000
    153       2.5445      0.00000
    154       3.0288      0.00000
    155       3.1311      0.00000
    156       3.3630      0.00000
    157       3.4375      0.00000
    158       3.4525      0.00000
    159       3.5751      0.00000
    160       3.7217      0.00000
    161       3.8993      0.00000
    162       3.9872      0.00000
    163       3.9898      0.00000
    164       4.2812      0.00000
    165       4.3622      0.00000
    166       4.4055      0.00000
    167       4.4682      0.00000
    168       4.5072      0.00000
    169       4.5797      0.00000
    170       5.0036      0.00000

 k-point     2 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8451      1.00000
      2     -24.8447      1.00000
      3     -24.8042      1.00000
      4     -24.8026      1.00000
      5     -24.7676      1.00000
      6     -24.7673      1.00000
      7     -22.7544      1.00000
      8     -22.7442      1.00000
      9     -22.7399      1.00000
     10     -22.7225      1.00000
     11     -22.6334      1.00000
     12     -22.6261      1.00000
     13     -22.3070      1.00000
     14     -22.3018      1.00000
     15     -22.2986      1.00000
     16     -22.2827      1.00000
     17     -22.2786      1.00000
     18     -22.2780      1.00000
     19     -18.4868      1.00000
     20     -18.4837      1.00000
     21     -18.4784      1.00000
     22     -16.7327      1.00000
     23     -16.7315      1.00000
     24     -16.7244      1.00000
     25     -15.2245      1.00000
     26     -15.2169      1.00000
     27     -15.2017      1.00000
     28     -14.2044      1.00000
     29     -14.2017      1.00000
     30     -14.2001      1.00000
     31     -12.3371      1.00000
     32     -12.3330      1.00000
     33     -12.3143      1.00000
     34     -12.1523      1.00000
     35     -12.1039      1.00000
     36     -12.0970      1.00000
     37     -11.4665      1.00000
     38     -11.4477      1.00000
     39     -11.3765      1.00000
     40     -10.6586      1.00000
     41     -10.5421      1.00000
     42     -10.5192      1.00000
     43     -10.2926      1.00000
     44     -10.2591      1.00000
     45     -10.2490      1.00000
     46      -9.9263      1.00000
     47      -9.9069      1.00000
     48      -9.8431      1.00000
     49      -9.5061      1.00000
     50      -9.4396      1.00000
     51      -9.4327      1.00000
     52      -9.2096      1.00000
     53      -9.1956      1.00000
     54      -9.1074      1.00000
     55      -9.0712      1.00000
     56      -8.9470      1.00000
     57      -8.9242      1.00000
     58      -8.8080      1.00000
     59      -8.7699      1.00000
     60      -8.6513      1.00000
     61      -8.5216      1.00000
     62      -8.5203      1.00000
     63      -8.4951      1.00000
     64      -8.0994      1.00000
     65      -7.9258      1.00000
     66      -7.9144      1.00000
     67      -7.9073      1.00000
     68      -7.8064      1.00000
     69      -7.7629      1.00000
     70      -7.4015      1.00000
     71      -7.3971      1.00000
     72      -7.3519      1.00000
     73      -6.9590      1.00000
     74      -6.9484      1.00000
     75      -6.9459      1.00000
     76      -6.6815      1.00000
     77      -6.6683      1.00000
     78      -6.6496      1.00000
     79      -6.3021      1.00000
     80      -6.2694      1.00000
     81      -6.2416      1.00000
     82      -6.1643      1.00000
     83      -6.1091      1.00000
     84      -6.0904      1.00000
     85      -5.6846      1.00000
     86      -5.6706      1.00000
     87      -5.3178      1.00000
     88      -5.2914      1.00000
     89      -5.2724      1.00000
     90      -5.2378      1.00000
     91      -5.1625      1.00000
     92      -5.1519      1.00000
     93      -5.1038      1.00000
     94      -5.0823      1.00000
     95      -5.0627      1.00000
     96      -4.8864      1.00000
     97      -4.8707      1.00000
     98      -4.8549      1.00000
     99      -4.7839      1.00000
    100      -4.4816      1.00000
    101      -4.4446      1.00000
    102      -4.4341      1.00000
    103      -4.2807      1.00000
    104      -4.2434      1.00000
    105      -4.2279      1.00000
    106      -4.0499      1.00000
    107      -4.0493      1.00000
    108      -4.0473      1.00000
    109      -2.7760      1.00000
    110      -2.6676      1.00000
    111      -2.6426      1.00000
    112      -2.1719      1.00000
    113      -2.1511      1.00000
    114      -1.7725      1.00000
    115      -1.7061      1.00000
    116      -1.6739      1.00000
    117      -1.5972      1.00000
    118      -1.0271      0.00000
    119      -0.8864      0.00000
    120      -0.8755      0.00000
    121      -0.8253      0.00000
    122      -0.8096      0.00000
    123      -0.8044      0.00000
    124      -0.6509      0.00000
    125      -0.6298      0.00000
    126      -0.6247      0.00000
    127      -0.5838      0.00000
    128      -0.5787      0.00000
    129      -0.5590      0.00000
    130      -0.4559      0.00000
    131      -0.4558      0.00000
    132      -0.3528      0.00000
    133      -0.2655      0.00000
    134      -0.2643      0.00000
    135      -0.2343      0.00000
    136      -0.0631      0.00000
    137       0.0709      0.00000
    138       0.1196      0.00000
    139       0.6979      0.00000
    140       0.7140      0.00000
    141       0.7185      0.00000
    142       0.8067      0.00000
    143       0.8427      0.00000
    144       0.8598      0.00000
    145       1.5997      0.00000
    146       1.6322      0.00000
    147       1.6431      0.00000
    148       1.9970      0.00000
    149       2.0089      0.00000
    150       2.0385      0.00000
    151       2.5818      0.00000
    152       2.6412      0.00000
    153       2.7763      0.00000
    154       3.1251      0.00000
    155       3.3808      0.00000
    156       3.4038      0.00000
    157       3.4658      0.00000
    158       3.4841      0.00000
    159       3.4986      0.00000
    160       3.5776      0.00000
    161       3.7912      0.00000
    162       3.8222      0.00000
    163       3.9868      0.00000
    164       4.0887      0.00000
    165       4.1386      0.00000
    166       4.1960      0.00000
    167       4.3101      0.00000
    168       4.4020      0.00000
    169       4.6461      0.00000
    170       4.6979      0.00000

 k-point     3 :      -0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8461      1.00000
      2     -24.8437      1.00000
      3     -24.8037      1.00000
      4     -24.8032      1.00000
      5     -24.7681      1.00000
      6     -24.7669      1.00000
      7     -22.7536      1.00000
      8     -22.7484      1.00000
      9     -22.7335      1.00000
     10     -22.7249      1.00000
     11     -22.6414      1.00000
     12     -22.6185      1.00000
     13     -22.3101      1.00000
     14     -22.3025      1.00000
     15     -22.2928      1.00000
     16     -22.2847      1.00000
     17     -22.2794      1.00000
     18     -22.2774      1.00000
     19     -18.4953      1.00000
     20     -18.4790      1.00000
     21     -18.4745      1.00000
     22     -16.7353      1.00000
     23     -16.7269      1.00000
     24     -16.7265      1.00000
     25     -15.2537      1.00000
     26     -15.2101      1.00000
     27     -15.1776      1.00000
     28     -14.2062      1.00000
     29     -14.2045      1.00000
     30     -14.1974      1.00000
     31     -12.3879      1.00000
     32     -12.3079      1.00000
     33     -12.2800      1.00000
     34     -12.1313      1.00000
     35     -12.1144      1.00000
     36     -12.0829      1.00000
     37     -11.6418      1.00000
     38     -11.4331      1.00000
     39     -11.2559      1.00000
     40     -10.5855      1.00000
     41     -10.4990      1.00000
     42     -10.4476      1.00000
     43     -10.4022      1.00000
     44     -10.3270      1.00000
     45     -10.2622      1.00000
     46      -9.9397      1.00000
     47      -9.8979      1.00000
     48      -9.8527      1.00000
     49      -9.4905      1.00000
     50      -9.4516      1.00000
     51      -9.4234      1.00000
     52      -9.2609      1.00000
     53      -9.1394      1.00000
     54      -9.1218      1.00000
     55      -9.0437      1.00000
     56      -9.0302      1.00000
     57      -8.9270      1.00000
     58      -8.8082      1.00000
     59      -8.6830      1.00000
     60      -8.5788      1.00000
     61      -8.5613      1.00000
     62      -8.5246      1.00000
     63      -8.5181      1.00000
     64      -8.0238      1.00000
     65      -7.9947      1.00000
     66      -7.9243      1.00000
     67      -7.8765      1.00000
     68      -7.8668      1.00000
     69      -7.7324      1.00000
     70      -7.4024      1.00000
     71      -7.3931      1.00000
     72      -7.3733      1.00000
     73      -6.9802      1.00000
     74      -6.9559      1.00000
     75      -6.9322      1.00000
     76      -6.6980      1.00000
     77      -6.6583      1.00000
     78      -6.6204      1.00000
     79      -6.3489      1.00000
     80      -6.2573      1.00000
     81      -6.1998      1.00000
     82      -6.1642      1.00000
     83      -6.1275      1.00000
     84      -6.0717      1.00000
     85      -5.6946      1.00000
     86      -5.6521      1.00000
     87      -5.3443      1.00000
     88      -5.2945      1.00000
     89      -5.2676      1.00000
     90      -5.2191      1.00000
     91      -5.2026      1.00000
     92      -5.1645      1.00000
     93      -5.0911      1.00000
     94      -5.0609      1.00000
     95      -5.0466      1.00000
     96      -4.9096      1.00000
     97      -4.8743      1.00000
     98      -4.8108      1.00000
     99      -4.7770      1.00000
    100      -4.5172      1.00000
    101      -4.4843      1.00000
    102      -4.3508      1.00000
    103      -4.3462      1.00000
    104      -4.2632      1.00000
    105      -4.1959      1.00000
    106      -4.0521      1.00000
    107      -4.0464      1.00000
    108      -4.0395      1.00000
    109      -2.7381      1.00000
    110      -2.7201      1.00000
    111      -2.6254      1.00000
    112      -2.1879      1.00000
    113      -2.1208      1.00000
    114      -1.8047      1.00000
    115      -1.7213      1.00000
    116      -1.6351      1.00000
    117      -1.5996      1.00000
    118      -0.9842      0.00000
    119      -0.9414      0.00000
    120      -0.8759      0.00000
    121      -0.8201      0.00000
    122      -0.8161      0.00000
    123      -0.7846      0.00000
    124      -0.6900      0.00000
    125      -0.6449      0.00000
    126      -0.5945      0.00000
    127      -0.5674      0.00000
    128      -0.5625      0.00000
    129      -0.5377      0.00000
    130      -0.4618      0.00000
    131      -0.4428      0.00000
    132      -0.4151      0.00000
    133      -0.2680      0.00000
    134      -0.2442      0.00000
    135      -0.2391      0.00000
    136      -0.0581      0.00000
    137       0.0255      0.00000
    138       0.1759      0.00000
    139       0.6932      0.00000
    140       0.7145      0.00000
    141       0.7181      0.00000
    142       0.7915      0.00000
    143       0.8251      0.00000
    144       0.8773      0.00000
    145       1.6137      0.00000
    146       1.6191      0.00000
    147       1.6573      0.00000
    148       1.9839      0.00000
    149       2.0244      0.00000
    150       2.0320      0.00000
    151       2.4322      0.00000
    152       2.8107      0.00000
    153       3.0099      0.00000
    154       3.1273      0.00000
    155       3.1941      0.00000
    156       3.3453      0.00000
    157       3.3790      0.00000
    158       3.4416      0.00000
    159       3.5336      0.00000
    160       3.5622      0.00000
    161       3.6172      0.00000
    162       3.6963      0.00000
    163       4.0163      0.00000
    164       4.0750      0.00000
    165       4.2292      0.00000
    166       4.3365      0.00000
    167       4.4752      0.00000
    168       4.6478      0.00000
    169       4.7441      0.00000
    170       4.7617      0.00000

 k-point     4 :      -0.1250    0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8798      1.00000
      2     -24.8769      1.00000
      3     -24.7785      1.00000
      4     -24.7773      1.00000
      5     -24.7708      1.00000
      6     -24.7669      1.00000
      7     -22.7163      1.00000
      8     -22.7080      1.00000
      9     -22.6781      1.00000
     10     -22.6764      1.00000
     11     -22.6458      1.00000
     12     -22.6116      1.00000
     13     -22.3323      1.00000
     14     -22.3273      1.00000
     15     -22.3221      1.00000
     16     -22.3088      1.00000
     17     -22.3089      1.00000
     18     -22.3077      1.00000
     19     -18.5081      1.00000
     20     -18.4862      1.00000
     21     -18.4757      1.00000
     22     -16.7481      1.00000
     23     -16.7335      1.00000
     24     -16.7293      1.00000
     25     -15.2443      1.00000
     26     -15.1980      1.00000
     27     -15.1591      1.00000
     28     -14.2305      1.00000
     29     -14.2273      1.00000
     30     -14.2200      1.00000
     31     -12.3566      1.00000
     32     -12.3309      1.00000
     33     -12.3043      1.00000
     34     -12.1117      1.00000
     35     -12.0840      1.00000
     36     -12.0063      1.00000
     37     -11.6328      1.00000
     38     -11.3807      1.00000
     39     -11.1836      1.00000
     40     -10.6306      1.00000
     41     -10.5510      1.00000
     42     -10.4832      1.00000
     43     -10.3501      1.00000
     44     -10.3334      1.00000
     45     -10.2126      1.00000
     46      -9.9266      1.00000
     47      -9.8476      1.00000
     48      -9.7964      1.00000
     49      -9.5741      1.00000
     50      -9.5276      1.00000
     51      -9.4838      1.00000
     52      -9.2357      1.00000
     53      -9.2167      1.00000
     54      -9.1984      1.00000
     55      -9.0898      1.00000
     56      -9.0754      1.00000
     57      -9.0255      1.00000
     58      -8.7236      1.00000
     59      -8.6702      1.00000
     60      -8.6172      1.00000
     61      -8.5726      1.00000
     62      -8.4920      1.00000
     63      -8.4643      1.00000
     64      -7.9415      1.00000
     65      -7.8930      1.00000
     66      -7.8154      1.00000
     67      -7.6661      1.00000
     68      -7.6617      1.00000
     69      -7.6497      1.00000
     70      -7.5212      1.00000
     71      -7.4686      1.00000
     72      -7.4517      1.00000
     73      -7.0938      1.00000
     74      -7.0712      1.00000
     75      -7.0536      1.00000
     76      -6.7922      1.00000
     77      -6.7720      1.00000
     78      -6.7349      1.00000
     79      -6.2779      1.00000
     80      -6.2300      1.00000
     81      -6.2222      1.00000
     82      -6.1185      1.00000
     83      -6.0980      1.00000
     84      -6.0422      1.00000
     85      -5.7657      1.00000
     86      -5.6513      1.00000
     87      -5.4991      1.00000
     88      -5.4742      1.00000
     89      -5.2180      1.00000
     90      -5.1680      1.00000
     91      -5.0807      1.00000
     92      -5.0640      1.00000
     93      -5.0482      1.00000
     94      -4.9926      1.00000
     95      -4.9625      1.00000
     96      -4.9266      1.00000
     97      -4.8920      1.00000
     98      -4.8334      1.00000
     99      -4.7865      1.00000
    100      -4.5556      1.00000
    101      -4.5356      1.00000
    102      -4.4395      1.00000
    103      -4.3580      1.00000
    104      -4.2230      1.00000
    105      -4.1751      1.00000
    106      -3.9877      1.00000
    107      -3.9863      1.00000
    108      -3.9650      1.00000
    109      -2.7636      1.00000
    110      -2.7510      1.00000
    111      -2.7106      1.00000
    112      -2.0338      1.00000
    113      -1.9345      1.00000
    114      -1.7634      1.00000
    115      -1.7270      1.00000
    116      -1.5917      1.00000
    117      -1.5335      1.00000
    118      -0.9796      0.00000
    119      -0.9358      0.00000
    120      -0.8854      0.00000
    121      -0.8502      0.00000
    122      -0.7987      0.00000
    123      -0.7687      0.00000
    124      -0.7004      0.00000
    125      -0.6858      0.00000
    126      -0.6846      0.00000
    127      -0.6255      0.00000
    128      -0.6022      0.00000
    129      -0.5911      0.00000
    130      -0.4113      0.00000
    131      -0.3773      0.00000
    132      -0.3645      0.00000
    133      -0.2814      0.00000
    134      -0.2407      0.00000
    135      -0.2317      0.00000
    136       0.0090      0.00000
    137       0.0491      0.00000
    138       0.1707      0.00000
    139       0.7035      0.00000
    140       0.7393      0.00000
    141       0.7667      0.00000
    142       0.7726      0.00000
    143       0.8441      0.00000
    144       0.8953      0.00000
    145       1.5376      0.00000
    146       1.5612      0.00000
    147       1.5659      0.00000
    148       1.8799      0.00000
    149       1.9409      0.00000
    150       1.9602      0.00000
    151       2.1568      0.00000
    152       2.3837      0.00000
    153       2.6740      0.00000
    154       2.8870      0.00000
    155       3.0767      0.00000
    156       3.3855      0.00000
    157       3.4255      0.00000
    158       3.4419      0.00000
    159       3.4713      0.00000
    160       3.8421      0.00000
    161       3.8970      0.00000
    162       3.9724      0.00000
    163       4.0888      0.00000
    164       4.2436      0.00000
    165       4.2653      0.00000
    166       4.4151      0.00000
    167       4.5836      0.00000
    168       4.7023      0.00000
    169       4.8047      0.00000
    170       4.9142      0.00000

 k-point     5 :       0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8804      1.00000
      2     -24.8763      1.00000
      3     -24.7790      1.00000
      4     -24.7772      1.00000
      5     -24.7702      1.00000
      6     -24.7673      1.00000
      7     -22.7174      1.00000
      8     -22.7037      1.00000
      9     -22.6849      1.00000
     10     -22.6770      1.00000
     11     -22.6383      1.00000
     12     -22.6151      1.00000
     13     -22.3331      1.00000
     14     -22.3261      1.00000
     15     -22.3222      1.00000
     16     -22.3093      1.00000
     17     -22.3083      1.00000
     18     -22.3081      1.00000
     19     -18.5127      1.00000
     20     -18.4815      1.00000
     21     -18.4755      1.00000
     22     -16.7516      1.00000
     23     -16.7311      1.00000
     24     -16.7286      1.00000
     25     -15.2529      1.00000
     26     -15.1853      1.00000
     27     -15.1617      1.00000
     28     -14.2309      1.00000
     29     -14.2296      1.00000
     30     -14.2190      1.00000
     31     -12.3603      1.00000
     32     -12.3237      1.00000
     33     -12.3074      1.00000
     34     -12.1108      1.00000
     35     -12.0649      1.00000
     36     -12.0091      1.00000
     37     -11.6893      1.00000
     38     -11.3225      1.00000
     39     -11.2104      1.00000
     40     -10.6038      1.00000
     41     -10.5397      1.00000
     42     -10.4340      1.00000
     43     -10.4126      1.00000
     44     -10.3403      1.00000
     45     -10.2243      1.00000
     46      -9.9179      1.00000
     47      -9.8594      1.00000
     48      -9.7837      1.00000
     49      -9.5935      1.00000
     50      -9.5363      1.00000
     51      -9.4775      1.00000
     52      -9.2591      1.00000
     53      -9.2249      1.00000
     54      -9.2080      1.00000
     55      -9.0699      1.00000
     56      -9.0291      1.00000
     57      -9.0148      1.00000
     58      -8.7343      1.00000
     59      -8.6925      1.00000
     60      -8.6035      1.00000
     61      -8.5608      1.00000
     62      -8.5029      1.00000
     63      -8.4649      1.00000
     64      -7.9479      1.00000
     65      -7.8930      1.00000
     66      -7.8198      1.00000
     67      -7.6679      1.00000
     68      -7.6614      1.00000
     69      -7.6464      1.00000
     70      -7.5299      1.00000
     71      -7.4569      1.00000
     72      -7.4483      1.00000
     73      -7.0932      1.00000
     74      -7.0773      1.00000
     75      -7.0515      1.00000
     76      -6.7913      1.00000
     77      -6.7635      1.00000
     78      -6.7373      1.00000
     79      -6.2703      1.00000
     80      -6.2332      1.00000
     81      -6.2151      1.00000
     82      -6.1294      1.00000
     83      -6.0967      1.00000
     84      -6.0564      1.00000
     85      -5.7460      1.00000
     86      -5.6651      1.00000
     87      -5.5015      1.00000
     88      -5.4714      1.00000
     89      -5.2275      1.00000
     90      -5.1575      1.00000
     91      -5.0849      1.00000
     92      -5.0537      1.00000
     93      -5.0418      1.00000
     94      -5.0147      1.00000
     95      -4.9595      1.00000
     96      -4.9286      1.00000
     97      -4.8672      1.00000
     98      -4.8461      1.00000
     99      -4.7858      1.00000
    100      -4.5608      1.00000
    101      -4.5435      1.00000
    102      -4.4184      1.00000
    103      -4.3548      1.00000
    104      -4.2449      1.00000
    105      -4.1688      1.00000
    106      -3.9932      1.00000
    107      -3.9876      1.00000
    108      -3.9607      1.00000
    109      -2.7612      1.00000
    110      -2.7428      1.00000
    111      -2.7161      1.00000
    112      -2.0244      1.00000
    113      -1.9558      1.00000
    114      -1.7592      1.00000
    115      -1.7116      1.00000
    116      -1.6055      1.00000
    117      -1.5218      1.00000
    118      -0.9957      0.00000
    119      -0.9469      0.00000
    120      -0.9075      0.00000
    121      -0.8308      0.00000
    122      -0.7985      0.00000
    123      -0.7461      0.00000
    124      -0.6930      0.00000
    125      -0.6848      0.00000
    126      -0.6819      0.00000
    127      -0.6345      0.00000
    128      -0.5997      0.00000
    129      -0.5925      0.00000
    130      -0.4210      0.00000
    131      -0.3751      0.00000
    132      -0.3531      0.00000
    133      -0.2941      0.00000
    134      -0.2321      0.00000
    135      -0.2293      0.00000
    136       0.0031      0.00000
    137       0.0660      0.00000
    138       0.1523      0.00000
    139       0.6917      0.00000
    140       0.7406      0.00000
    141       0.7570      0.00000
    142       0.7860      0.00000
    143       0.8568      0.00000
    144       0.8907      0.00000
    145       1.5372      0.00000
    146       1.5582      0.00000
    147       1.5708      0.00000
    148       1.8891      0.00000
    149       1.9317      0.00000
    150       1.9625      0.00000
    151       2.1136      0.00000
    152       2.4562      0.00000
    153       2.7591      0.00000
    154       2.8202      0.00000
    155       3.0626      0.00000
    156       3.2506      0.00000
    157       3.4054      0.00000
    158       3.4463      0.00000
    159       3.4616      0.00000
    160       3.7801      0.00000
    161       3.9422      0.00000
    162       4.0132      0.00000
    163       4.1218      0.00000
    164       4.2412      0.00000
    165       4.3625      0.00000
    166       4.4723      0.00000
    167       4.5715      0.00000
    168       4.7173      0.00000
    169       4.8527      0.00000
    170       5.0431      0.00000

 k-point     6 :       0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8458      1.00000
      2     -24.8440      1.00000
      3     -24.8037      1.00000
      4     -24.8031      1.00000
      5     -24.7683      1.00000
      6     -24.7667      1.00000
      7     -22.7536      1.00000
      8     -22.7510      1.00000
      9     -22.7297      1.00000
     10     -22.7245      1.00000
     11     -22.6473      1.00000
     12     -22.6141      1.00000
     13     -22.3093      1.00000
     14     -22.3053      1.00000
     15     -22.2905      1.00000
     16     -22.2841      1.00000
     17     -22.2806      1.00000
     18     -22.2772      1.00000
     19     -18.4931      1.00000
     20     -18.4818      1.00000
     21     -18.4739      1.00000
     22     -16.7341      1.00000
     23     -16.7280      1.00000
     24     -16.7267      1.00000
     25     -15.2480      1.00000
     26     -15.2211      1.00000
     27     -15.1709      1.00000
     28     -14.2075      1.00000
     29     -14.2043      1.00000
     30     -14.1993      1.00000
     31     -12.3706      1.00000
     32     -12.3186      1.00000
     33     -12.2754      1.00000
     34     -12.1408      1.00000
     35     -12.1152      1.00000
     36     -12.0748      1.00000
     37     -11.6321      1.00000
     38     -11.4908      1.00000
     39     -11.2040      1.00000
     40     -10.6011      1.00000
     41     -10.5001      1.00000
     42     -10.4433      1.00000
     43     -10.4080      1.00000
     44     -10.3324      1.00000
     45     -10.2675      1.00000
     46      -9.9290      1.00000
     47      -9.8921      1.00000
     48      -9.8398      1.00000
     49      -9.4970      1.00000
     50      -9.4531      1.00000
     51      -9.4232      1.00000
     52      -9.2478      1.00000
     53      -9.1677      1.00000
     54      -9.1335      1.00000
     55      -9.0385      1.00000
     56      -9.0146      1.00000
     57      -8.9254      1.00000
     58      -8.8160      1.00000
     59      -8.6579      1.00000
     60      -8.5785      1.00000
     61      -8.5717      1.00000
     62      -8.5215      1.00000
     63      -8.5197      1.00000
     64      -8.0390      1.00000
     65      -7.9993      1.00000
     66      -7.9121      1.00000
     67      -7.8902      1.00000
     68      -7.8753      1.00000
     69      -7.6980      1.00000
     70      -7.4087      1.00000
     71      -7.3938      1.00000
     72      -7.3789      1.00000
     73      -6.9862      1.00000
     74      -6.9531      1.00000
     75      -6.9355      1.00000
     76      -6.6936      1.00000
     77      -6.6652      1.00000
     78      -6.6131      1.00000
     79      -6.3620      1.00000
     80      -6.2401      1.00000
     81      -6.2013      1.00000
     82      -6.1748      1.00000
     83      -6.1248      1.00000
     84      -6.0595      1.00000
     85      -5.7057      1.00000
     86      -5.6463      1.00000
     87      -5.3355      1.00000
     88      -5.3011      1.00000
     89      -5.2612      1.00000
     90      -5.2301      1.00000
     91      -5.2079      1.00000
     92      -5.1605      1.00000
     93      -5.0865      1.00000
     94      -5.0566      1.00000
     95      -5.0348      1.00000
     96      -4.9221      1.00000
     97      -4.8966      1.00000
     98      -4.8061      1.00000
     99      -4.7701      1.00000
    100      -4.5081      1.00000
    101      -4.4560      1.00000
    102      -4.3850      1.00000
    103      -4.3525      1.00000
    104      -4.2428      1.00000
    105      -4.2032      1.00000
    106      -4.0533      1.00000
    107      -4.0486      1.00000
    108      -4.0409      1.00000
    109      -2.7436      1.00000
    110      -2.7325      1.00000
    111      -2.6032      1.00000
    112      -2.2001      1.00000
    113      -2.1021      1.00000
    114      -1.8008      1.00000
    115      -1.7476      1.00000
    116      -1.6210      1.00000
    117      -1.6005      1.00000
    118      -0.9908      0.00000
    119      -0.9303      0.00000
    120      -0.8848      0.00000
    121      -0.8180      0.00000
    122      -0.8139      0.00000
    123      -0.7871      0.00000
    124      -0.6987      0.00000
    125      -0.6308      0.00000
    126      -0.5921      0.00000
    127      -0.5796      0.00000
    128      -0.5671      0.00000
    129      -0.5389      0.00000
    130      -0.4582      0.00000
    131      -0.4399      0.00000
    132      -0.4018      0.00000
    133      -0.2649      0.00000
    134      -0.2481      0.00000
    135      -0.2386      0.00000
    136      -0.0555      0.00000
    137      -0.0083      0.00000
    138       0.2085      0.00000
    139       0.7031      0.00000
    140       0.7124      0.00000
    141       0.7205      0.00000
    142       0.7770      0.00000
    143       0.8077      0.00000
    144       0.8869      0.00000
    145       1.6107      0.00000
    146       1.6186      0.00000
    147       1.6680      0.00000
    148       1.9720      0.00000
    149       2.0304      0.00000
    150       2.0325      0.00000
    151       2.4746      0.00000
    152       2.7284      0.00000
    153       2.9927      0.00000
    154       3.1150      0.00000
    155       3.1948      0.00000
    156       3.3392      0.00000
    157       3.3828      0.00000
    158       3.4631      0.00000
    159       3.5585      0.00000
    160       3.5878      0.00000
    161       3.6791      0.00000
    162       3.8446      0.00000
    163       3.9199      0.00000
    164       4.0551      0.00000
    165       4.1795      0.00000
    166       4.2692      0.00000
    167       4.4681      0.00000
    168       4.5829      0.00000
    169       4.6465      0.00000
    170       4.7199      0.00000

 k-point     7 :      -0.3750   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8458      1.00000
      2     -24.8440      1.00000
      3     -24.8037      1.00000
      4     -24.8031      1.00000
      5     -24.7683      1.00000
      6     -24.7667      1.00000
      7     -22.7539      1.00000
      8     -22.7507      1.00000
      9     -22.7297      1.00000
     10     -22.7246      1.00000
     11     -22.6472      1.00000
     12     -22.6142      1.00000
     13     -22.3094      1.00000
     14     -22.3052      1.00000
     15     -22.2906      1.00000
     16     -22.2842      1.00000
     17     -22.2804      1.00000
     18     -22.2773      1.00000
     19     -18.4931      1.00000
     20     -18.4818      1.00000
     21     -18.4739      1.00000
     22     -16.7342      1.00000
     23     -16.7280      1.00000
     24     -16.7267      1.00000
     25     -15.2481      1.00000
     26     -15.2210      1.00000
     27     -15.1709      1.00000
     28     -14.2073      1.00000
     29     -14.2039      1.00000
     30     -14.1999      1.00000
     31     -12.3722      1.00000
     32     -12.3157      1.00000
     33     -12.2769      1.00000
     34     -12.1372      1.00000
     35     -12.1208      1.00000
     36     -12.0722      1.00000
     37     -11.6343      1.00000
     38     -11.4890      1.00000
     39     -11.2042      1.00000
     40     -10.5868      1.00000
     41     -10.5243      1.00000
     42     -10.4399      1.00000
     43     -10.4096      1.00000
     44     -10.3201      1.00000
     45     -10.2707      1.00000
     46      -9.9271      1.00000
     47      -9.8947      1.00000
     48      -9.8404      1.00000
     49      -9.4935      1.00000
     50      -9.4583      1.00000
     51      -9.4211      1.00000
     52      -9.2539      1.00000
     53      -9.1527      1.00000
     54      -9.1430      1.00000
     55      -9.0381      1.00000
     56      -9.0065      1.00000
     57      -8.9326      1.00000
     58      -8.8206      1.00000
     59      -8.6473      1.00000
     60      -8.6017      1.00000
     61      -8.5533      1.00000
     62      -8.5286      1.00000
     63      -8.5136      1.00000
     64      -8.0343      1.00000
     65      -8.0068      1.00000
     66      -7.9103      1.00000
     67      -7.8873      1.00000
     68      -7.8791      1.00000
     69      -7.6963      1.00000
     70      -7.4056      1.00000
     71      -7.4012      1.00000
     72      -7.3751      1.00000
     73      -6.9870      1.00000
     74      -6.9506      1.00000
     75      -6.9372      1.00000
     76      -6.6927      1.00000
     77      -6.6667      1.00000
     78      -6.6129      1.00000
     79      -6.3610      1.00000
     80      -6.2377      1.00000
     81      -6.2127      1.00000
     82      -6.1605      1.00000
     83      -6.1327      1.00000
     84      -6.0577      1.00000
     85      -5.7058      1.00000
     86      -5.6462      1.00000
     87      -5.3340      1.00000
     88      -5.3056      1.00000
     89      -5.2560      1.00000
     90      -5.2335      1.00000
     91      -5.2076      1.00000
     92      -5.1611      1.00000
     93      -5.0791      1.00000
     94      -5.0591      1.00000
     95      -5.0367      1.00000
     96      -4.9319      1.00000
     97      -4.8895      1.00000
     98      -4.8009      1.00000
     99      -4.7734      1.00000
    100      -4.5005      1.00000
    101      -4.4706      1.00000
    102      -4.3744      1.00000
    103      -4.3554      1.00000
    104      -4.2450      1.00000
    105      -4.2020      1.00000
    106      -4.0535      1.00000
    107      -4.0495      1.00000
    108      -4.0400      1.00000
    109      -2.7480      1.00000
    110      -2.7275      1.00000
    111      -2.6038      1.00000
    112      -2.2000      1.00000
    113      -2.1023      1.00000
    114      -1.7991      1.00000
    115      -1.7499      1.00000
    116      -1.6197      1.00000
    117      -1.6012      1.00000
    118      -0.9866      0.00000
    119      -0.9425      0.00000
    120      -0.8746      0.00000
    121      -0.8186      0.00000
    122      -0.8139      0.00000
    123      -0.7880      0.00000
    124      -0.7000      0.00000
    125      -0.6299      0.00000
    126      -0.5916      0.00000
    127      -0.5811      0.00000
    128      -0.5672      0.00000
    129      -0.5383      0.00000
    130      -0.4584      0.00000
    131      -0.4395      0.00000
    132      -0.4021      0.00000
    133      -0.2652      0.00000
    134      -0.2468      0.00000
    135      -0.2392      0.00000
    136      -0.0549      0.00000
    137      -0.0092      0.00000
    138       0.2087      0.00000
    139       0.7001      0.00000
    140       0.7154      0.00000
    141       0.7203      0.00000
    142       0.7815      0.00000
    143       0.8027      0.00000
    144       0.8876      0.00000
    145       1.6137      0.00000
    146       1.6152      0.00000
    147       1.6683      0.00000
    148       1.9724      0.00000
    149       2.0280      0.00000
    150       2.0345      0.00000
    151       2.4753      0.00000
    152       2.7224      0.00000
    153       3.0243      0.00000
    154       3.1123      0.00000
    155       3.1563      0.00000
    156       3.3349      0.00000
    157       3.3891      0.00000
    158       3.4729      0.00000
    159       3.5393      0.00000
    160       3.6221      0.00000
    161       3.6904      0.00000
    162       3.8269      0.00000
    163       3.9326      0.00000
    164       4.0215      0.00000
    165       4.2079      0.00000
    166       4.2641      0.00000
    167       4.4814      0.00000
    168       4.6595      0.00000
    169       4.6767      0.00000
    170       4.8251      0.00000

 k-point     8 :      -0.1250   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -24.8804      1.00000
      2     -24.8763      1.00000
      3     -24.7788      1.00000
      4     -24.7774      1.00000
      5     -24.7700      1.00000
      6     -24.7674      1.00000
      7     -22.7176      1.00000
      8     -22.7032      1.00000
      9     -22.6848      1.00000
     10     -22.6775      1.00000
     11     -22.6379      1.00000
     12     -22.6153      1.00000
     13     -22.3331      1.00000
     14     -22.3258      1.00000
     15     -22.3225      1.00000
     16     -22.3092      1.00000
     17     -22.3088      1.00000
     18     -22.3077      1.00000
     19     -18.5127      1.00000
     20     -18.4816      1.00000
     21     -18.4755      1.00000
     22     -16.7516      1.00000
     23     -16.7311      1.00000
     24     -16.7286      1.00000
     25     -15.2528      1.00000
     26     -15.1858      1.00000
     27     -15.1613      1.00000
     28     -14.2309      1.00000
     29     -14.2292      1.00000
     30     -14.2193      1.00000
     31     -12.3595      1.00000
     32     -12.3256      1.00000
     33     -12.3064      1.00000
     34     -12.1115      1.00000
     35     -12.0624      1.00000
     36     -12.0113      1.00000
     37     -11.6888      1.00000
     38     -11.3209      1.00000
     39     -11.2121      1.00000
     40     -10.6113      1.00000
     41     -10.5318      1.00000
     42     -10.4354      1.00000
     43     -10.4082      1.00000
     44     -10.3365      1.00000
     45     -10.2315      1.00000
     46      -9.9287      1.00000
     47      -9.8458      1.00000
     48      -9.7855      1.00000
     49      -9.5947      1.00000
     50      -9.5326      1.00000
     51      -9.4808      1.00000
     52      -9.2632      1.00000
     53      -9.2202      1.00000
     54      -9.2063      1.00000
     55      -9.0712      1.00000
     56      -9.0417      1.00000
     57      -9.0030      1.00000
     58      -8.7301      1.00000
     59      -8.6955      1.00000
     60      -8.6035      1.00000
     61      -8.5633      1.00000
     62      -8.5021      1.00000
     63      -8.4644      1.00000
     64      -7.9522      1.00000
     65      -7.8814      1.00000
     66      -7.8276      1.00000
     67      -7.6677      1.00000
     68      -7.6611      1.00000
     69      -7.6464      1.00000
     70      -7.5294      1.00000
     71      -7.4580      1.00000
     72      -7.4476      1.00000
     73      -7.0923      1.00000
     74      -7.0784      1.00000
     75      -7.0513      1.00000
     76      -6.7922      1.00000
     77      -6.7623      1.00000
     78      -6.7374      1.00000
     79      -6.2774      1.00000
     80      -6.2255      1.00000
     81      -6.2124      1.00000
     82      -6.1323      1.00000
     83      -6.1001      1.00000
     84      -6.0537      1.00000
     85      -5.7460      1.00000
     86      -5.6652      1.00000
     87      -5.5016      1.00000
     88      -5.4711      1.00000
     89      -5.2277      1.00000
     90      -5.1571      1.00000
     91      -5.0819      1.00000
     92      -5.0650      1.00000
     93      -5.0375      1.00000
     94      -5.0084      1.00000
     95      -4.9541      1.00000
     96      -4.9372      1.00000
     97      -4.8721      1.00000
     98      -4.8383      1.00000
     99      -4.7877      1.00000
    100      -4.5560      1.00000
    101      -4.5509      1.00000
    102      -4.4096      1.00000
    103      -4.3633      1.00000
    104      -4.2420      1.00000
    105      -4.1697      1.00000
    106      -3.9935      1.00000
    107      -3.9874      1.00000
    108      -3.9607      1.00000
    109      -2.7597      1.00000
    110      -2.7450      1.00000
    111      -2.7155      1.00000
    112      -2.0244      1.00000
    113      -1.9557      1.00000
    114      -1.7586      1.00000
    115      -1.7126      1.00000
    116      -1.6050      1.00000
    117      -1.5220      1.00000
    118      -0.9962      0.00000
    119      -0.9462      0.00000
    120      -0.9083      0.00000
    121      -0.8272      0.00000
    122      -0.8021      0.00000
    123      -0.7449      0.00000
    124      -0.6961      0.00000
    125      -0.6841      0.00000
    126      -0.6793      0.00000
    127      -0.6355      0.00000
    128      -0.6001      0.00000
    129      -0.5918      0.00000
    130      -0.4212      0.00000
    131      -0.3743      0.00000
    132      -0.3534      0.00000
    133      -0.2939      0.00000
    134      -0.2373      0.00000
    135      -0.2244      0.00000
    136       0.0018      0.00000
    137       0.0685      0.00000
    138       0.1509      0.00000
    139       0.6920      0.00000
    140       0.7387      0.00000
    141       0.7578      0.00000
    142       0.7864      0.00000
    143       0.8602      0.00000
    144       0.8878      0.00000
    145       1.5370      0.00000
    146       1.5575      0.00000
    147       1.5716      0.00000
    148       1.8900      0.00000
    149       1.9303      0.00000
    150       1.9632      0.00000
    151       2.1134      0.00000
    152       2.4576      0.00000
    153       2.7536      0.00000
    154       2.8210      0.00000
    155       3.0702      0.00000
    156       3.2508      0.00000
    157       3.4089      0.00000
    158       3.4337      0.00000
    159       3.4634      0.00000
    160       3.7786      0.00000
    161       3.9483      0.00000
    162       4.0087      0.00000
    163       4.1356      0.00000
    164       4.2518      0.00000
    165       4.3326      0.00000
    166       4.5100      0.00000
    167       4.5919      0.00000
    168       4.7227      0.00000
    169       4.8169      0.00000
    170       5.0290      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
-11.280   0.082   0.108  -0.005  -0.043 -11.655   0.080   0.105
  0.082 -11.451   0.021  -0.168  -0.099   0.080 -11.822   0.021
  0.108   0.021 -11.539  -0.015  -0.056   0.105   0.021 -11.907
 -0.005  -0.168  -0.015 -11.200  -0.088  -0.004  -0.163  -0.014
 -0.043  -0.099  -0.056  -0.088 -11.199  -0.041  -0.097  -0.055
-11.655   0.080   0.105  -0.004  -0.041 -11.992   0.078   0.102
  0.080 -11.822   0.021  -0.163  -0.097   0.078 -12.155   0.020
  0.105   0.021 -11.907  -0.014  -0.055   0.102   0.020 -12.238
 -0.004  -0.163  -0.014 -11.578  -0.085  -0.004  -0.158  -0.014
 -0.041  -0.097  -0.055  -0.085 -11.576  -0.040  -0.094  -0.053
  0.040  -0.008   0.027   0.006  -0.027   0.040  -0.008   0.027
  0.075  -0.014   0.050   0.013  -0.051   0.074  -0.013   0.049
 -0.002  -0.003  -0.005   0.002  -0.011  -0.002  -0.003  -0.005
  0.002   0.017  -0.005   0.001  -0.002   0.002   0.016  -0.005
  0.015   0.002   0.001  -0.007   0.001   0.014   0.002   0.001
 -0.002  -0.004  -0.004   0.003  -0.011  -0.002  -0.004  -0.004
  0.003   0.019  -0.009   0.002  -0.002   0.003   0.018  -0.009
  0.015   0.003   0.002  -0.008   0.001   0.015   0.003   0.002
 pseudopotential strength for first ion, spin component:           2
 -8.694  -0.089   0.089   0.101   0.063  -9.151  -0.087   0.087
 -0.089  -8.898   0.024   0.009   0.022  -0.087  -9.350   0.024
  0.089   0.024  -8.761   0.029  -0.060   0.087   0.024  -9.215
  0.101   0.009   0.029  -8.949   0.109   0.099   0.009   0.029
  0.063   0.022  -0.060   0.109  -8.800   0.061   0.022  -0.059
 -9.151  -0.087   0.087   0.099   0.061  -9.568  -0.086   0.084
 -0.087  -9.350   0.024   0.009   0.022  -0.086  -9.762   0.023
  0.087   0.024  -9.215   0.029  -0.059   0.084   0.023  -9.630
  0.099   0.009   0.029  -9.401   0.107   0.096   0.009   0.028
  0.061   0.022  -0.059   0.107  -9.255   0.060   0.022  -0.057
  0.005  -0.011   0.010  -0.006  -0.001   0.004  -0.010   0.010
  0.008  -0.020   0.019  -0.011  -0.001   0.007  -0.019   0.017
  0.001   0.001  -0.018  -0.001  -0.022   0.001   0.001  -0.017
 -0.001   0.010   0.014  -0.006  -0.002  -0.001   0.010   0.014
  0.018  -0.001  -0.004  -0.002   0.001   0.018  -0.001  -0.004
  0.002   0.002  -0.020  -0.002  -0.025   0.002   0.001  -0.019
 -0.002   0.010   0.016  -0.006  -0.002  -0.002   0.010   0.016
  0.020  -0.002  -0.005  -0.002   0.001   0.020  -0.002  -0.005
 total augmentation occupancy for first ion, spin component:           1
  8.141  -0.393   0.420   1.874   2.519  -6.253   0.457  -0.404  -1.895  -2.500  -0.054   0.025   0.039  -0.066   0.141  -0.006
 -0.393   4.602  -0.773   0.180  -0.436   0.464  -2.763   0.816  -0.245   0.356  -0.594   0.030   0.027  -0.171  -0.054  -0.005
  0.420  -0.773   6.623   0.250   0.386  -0.423   0.798  -4.865  -0.216  -0.325   0.252   0.016  -0.302   0.402  -0.243   0.015
  1.874   0.180   0.250   5.621   1.268  -1.884  -0.249  -0.215  -3.694  -1.354  -0.355   0.019  -0.066  -0.241  -0.190   0.007
  2.519  -0.436   0.386   1.268   6.069  -2.499   0.377  -0.351  -1.347  -4.143  -0.102   0.027  -0.171  -0.107   0.168  -0.005
 -6.253   0.464  -0.423  -1.884  -2.499   5.666  -0.423   0.429   1.851   2.439  -0.012  -0.000  -0.044   0.078  -0.140   0.007
  0.457  -2.763   0.798  -0.249   0.377  -0.423   2.193  -0.844   0.190  -0.378   0.622  -0.073  -0.030   0.182   0.070   0.006
 -0.404   0.816  -4.865  -0.215  -0.351   0.429  -0.844   4.257   0.165   0.291  -0.314   0.021   0.319  -0.413   0.246  -0.030
 -1.895  -0.245  -0.216  -3.694  -1.347   1.851   0.190   0.165   3.251   1.313   0.358  -0.040   0.071   0.239   0.152  -0.008
 -2.500   0.356  -0.325  -1.354  -4.143   2.439  -0.378   0.291   1.313   3.619   0.168  -0.043   0.198   0.098  -0.145  -0.011
 -0.054  -0.594   0.252  -0.355  -0.102  -0.012   0.622  -0.314   0.358   0.168   1.834  -0.315  -0.071  -0.080  -0.005   0.015
  0.025   0.030   0.016   0.019   0.027  -0.000  -0.073   0.021  -0.040  -0.043  -0.315   0.070   0.015   0.021   0.006  -0.003
  0.039   0.027  -0.302  -0.066  -0.171  -0.044  -0.030   0.319   0.071   0.198  -0.071   0.015   0.241   0.049  -0.006  -0.033
 -0.066  -0.171   0.402  -0.241  -0.107   0.078   0.182  -0.413   0.239   0.098  -0.080   0.021   0.049   0.199   0.030  -0.008
  0.141  -0.054  -0.243  -0.190   0.168  -0.140   0.070   0.246   0.152  -0.145  -0.005   0.006  -0.006   0.030   0.271   0.002
 -0.006  -0.005   0.015   0.007  -0.005   0.007   0.006  -0.030  -0.008  -0.011   0.015  -0.003  -0.033  -0.008   0.002   0.006
  0.006   0.019  -0.022   0.025   0.007  -0.007  -0.020   0.041  -0.034  -0.010   0.016  -0.003  -0.008  -0.027  -0.004   0.001
 -0.009   0.009   0.030   0.010  -0.028   0.020  -0.010  -0.036  -0.016   0.028   0.004  -0.001   0.002  -0.004  -0.039  -0.000
 total augmentation occupancy for first ion, spin component:           2
  5.798  -0.350   0.193   1.188   1.626  -3.507   0.195  -0.184  -0.878  -1.234  -0.101   0.048   0.010  -0.041   0.011  -0.002
 -0.350   3.711  -0.416   0.141  -0.176   0.187  -1.870   0.306  -0.015   0.210  -0.074  -0.073  -0.003  -0.081  -0.017   0.002
  0.193  -0.416   4.795   0.282   0.336  -0.163   0.325  -2.579  -0.201  -0.282  -0.003   0.072  -0.095   0.132  -0.067  -0.021
  1.188   0.141   0.282   3.893   0.968  -0.890  -0.010  -0.207  -2.180  -0.647  -0.069  -0.029  -0.016  -0.053  -0.029  -0.005
  1.626  -0.176   0.336   0.968   4.480  -1.235   0.184  -0.252  -0.657  -2.565   0.030  -0.026  -0.058  -0.025   0.009  -0.021
 -3.507   0.187  -0.163  -0.890  -1.235   2.063  -0.145   0.133   0.649   0.912   0.079  -0.023   0.002   0.022  -0.007   0.002
  0.195  -1.870   0.325  -0.010   0.184  -0.145   0.870  -0.210   0.007  -0.139   0.015   0.053  -0.001   0.038  -0.001  -0.002
 -0.184   0.306  -2.579  -0.207  -0.252   0.133  -0.210   1.343   0.158   0.204   0.022  -0.046   0.048  -0.069   0.033   0.015
 -0.878  -0.015  -0.201  -2.180  -0.657   0.649   0.007   0.158   1.085   0.469   0.027   0.024   0.007   0.028   0.032   0.004
 -1.234   0.210  -0.282  -0.647  -2.565   0.912  -0.139   0.204   0.469   1.377  -0.041   0.010   0.026   0.018  -0.010   0.015
 -0.101  -0.074  -0.003  -0.069   0.030   0.079   0.015   0.022   0.027  -0.041  -0.176   0.085   0.005   0.021  -0.000  -0.001
  0.048  -0.073   0.072  -0.029  -0.026  -0.023   0.053  -0.046   0.024   0.010   0.085  -0.018  -0.003  -0.001  -0.000   0.001
  0.010  -0.003  -0.095  -0.016  -0.058   0.002  -0.001   0.048   0.007   0.026   0.005  -0.003   0.001  -0.004   0.003   0.005
 -0.041  -0.081   0.132  -0.053  -0.025   0.022   0.038  -0.069   0.028   0.018   0.021  -0.001  -0.004   0.005  -0.002   0.001
  0.011  -0.017  -0.067  -0.029   0.009  -0.007  -0.001   0.033   0.032  -0.010  -0.000  -0.000   0.003  -0.002  -0.007   0.000
 -0.002   0.002  -0.021  -0.005  -0.021   0.002  -0.002   0.015   0.004   0.015  -0.001   0.001   0.005   0.001   0.000  -0.001
 -0.004  -0.000   0.025  -0.009  -0.004   0.003   0.002  -0.019   0.008   0.004  -0.002   0.001   0.001   0.005   0.001  -0.000
  0.015  -0.002  -0.005  -0.005   0.001  -0.011   0.001   0.005   0.005  -0.002  -0.000   0.000   0.000   0.001   0.006   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.299   0.388   6.089   6.776
  2        0.299   0.388   6.089   6.776
  3        0.299   0.388   6.089   6.776
  4        0.299   0.388   6.089   6.776
  5        0.299   0.388   6.089   6.776
  6        0.299   0.388   6.089   6.776
  7        0.639   0.048   0.000   0.687
  8        0.639   0.048   0.000   0.687
  9        0.639   0.048   0.000   0.687
 10        0.639   0.048   0.000   0.687
 11        0.639   0.048   0.000   0.687
 12        0.639   0.048   0.000   0.687
 13        0.860   1.781   0.000   2.641
 14        0.860   1.781   0.000   2.641
 15        0.860   1.781   0.000   2.641
 16        0.860   1.781   0.000   2.641
 17        0.860   1.781   0.000   2.641
 18        0.860   1.781   0.000   2.641
 19        0.851   1.722   0.000   2.573
 20        0.851   1.722   0.000   2.573
 21        0.851   1.722   0.000   2.573
 22        0.851   1.722   0.000   2.573
 23        0.851   1.722   0.000   2.573
 24        0.851   1.722   0.000   2.573
 25        0.873   1.780   0.000   2.653
 26        0.873   1.780   0.000   2.653
 27        0.873   1.780   0.000   2.654
 28        0.873   1.780   0.000   2.653
 29        0.873   1.780   0.000   2.653
 30        0.873   1.780   0.000   2.653
 31        0.862   1.695   0.000   2.557
 32        0.862   1.695   0.000   2.557
 33        0.862   1.695   0.000   2.557
 34        0.862   1.695   0.000   2.557
 35        0.862   1.695   0.000   2.557
 36        0.862   1.695   0.000   2.557
 37        1.564   3.583   0.000   5.148
 38        1.564   3.583   0.000   5.148
 39        1.564   3.584   0.000   5.148
 40        1.564   3.584   0.000   5.148
 41        1.564   3.584   0.000   5.148
 42        1.564   3.584   0.000   5.148
 43        1.574   3.561   0.000   5.135
 44        1.574   3.561   0.000   5.135
 45        1.574   3.561   0.000   5.135
 46        1.574   3.561   0.000   5.135
 47        1.574   3.561   0.000   5.136
 48        1.574   3.561   0.000   5.136
 49        1.551   3.555   0.000   5.106
 50        1.551   3.555   0.000   5.106
 51        1.552   3.555   0.000   5.106
 52        1.552   3.555   0.000   5.106
 53        1.551   3.555   0.000   5.106
 54        1.551   3.555   0.000   5.106
------------------------------------------------
tot       54.442 108.683  36.536 199.661
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.021   3.503   3.542
  2        0.018   0.021   3.503   3.542
  3        0.018   0.021   3.503   3.542
  4        0.018   0.021   3.503   3.542
  5        0.018   0.021   3.503   3.542
  6        0.018   0.021   3.503   3.542
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.002   0.008   0.000   0.010
 14        0.002   0.008   0.000   0.010
 15        0.002   0.008   0.000   0.010
 16        0.002   0.008   0.000   0.010
 17        0.002   0.008   0.000   0.010
 18        0.002   0.008   0.000   0.010
 19        0.001   0.006   0.000   0.006
 20        0.001   0.006   0.000   0.006
 21        0.001   0.006   0.000   0.006
 22        0.001   0.006   0.000   0.006
 23        0.001   0.006   0.000   0.006
 24        0.001   0.006   0.000   0.006
 25        0.002   0.009   0.000   0.010
 26        0.002   0.009   0.000   0.010
 27        0.002   0.009   0.000   0.010
 28        0.002   0.009   0.000   0.010
 29        0.002   0.009   0.000   0.010
 30        0.002   0.009   0.000   0.010
 31        0.001  -0.005   0.000  -0.004
 32        0.001  -0.005   0.000  -0.004
 33        0.001  -0.005   0.000  -0.004
 34        0.001  -0.005   0.000  -0.004
 35        0.001  -0.005   0.000  -0.004
 36        0.001  -0.005   0.000  -0.004
 37        0.012   0.088   0.000   0.100
 38        0.012   0.088   0.000   0.100
 39        0.012   0.088   0.000   0.100
 40        0.012   0.088   0.000   0.100
 41        0.012   0.088   0.000   0.100
 42        0.012   0.088   0.000   0.100
 43        0.004   0.047   0.000   0.051
 44        0.004   0.047   0.000   0.051
 45        0.004   0.047   0.000   0.051
 46        0.004   0.047   0.000   0.051
 47        0.004   0.047   0.000   0.052
 48        0.004   0.047   0.000   0.052
 49        0.013   0.121   0.000   0.134
 50        0.013   0.121   0.000   0.134
 51        0.013   0.121   0.000   0.134
 52        0.013   0.121   0.000   0.134
 53        0.013   0.121   0.000   0.134
 54        0.013   0.121   0.000   0.134
------------------------------------------------
tot        0.318   1.770  21.016  23.105
 
    FORLOC:  cpu time    0.0176: real time    0.0176
    FORNL :  cpu time    4.1943: real time    4.1986
    STRESS:  cpu time    4.9810: real time    4.9841
    FORCOR:  cpu time    0.1578: real time    0.1583
    OFIELD:  cpu time    0.0010: real time    0.0014

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

         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)   -4.54340

 E6    (eV) :    -3.0447
 E8    (eV) :    -1.4987
 % E8        : 32.99
    FORVDW:  cpu time    0.2227: real time    0.4037

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   281.42681   281.42681   281.42681
  Ewald   21978.07312 -4007.27181 -3422.85052     0.05206    -2.80775 -3903.11338
  Hartree 24882.03272  1492.88765  2018.46656    -0.06520    -2.07958 -3513.97105
  E(xc)   -1158.16258 -1162.27841 -1162.18300     0.00229    -0.00254    -0.61269
  Local  -49940.31038  -636.70685 -1745.08188     0.02093     4.86896  7406.49389
  n-local  -699.70865  -680.05478  -680.51094    -0.01043     0.01182     2.95809
  augment   358.07526   345.60817   345.89548     0.00452    -0.01130    -1.87502
  Kinetic  4301.73070  4368.47216  4366.95469    -0.02257     0.04210     9.93161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.21601    -2.19960    -2.21944     0.00373    -0.00270     0.15751
  -------------------------------------------------------------------------------------
  Total      -0.05902    -0.11664    -0.10225    -0.01467     0.01900    -0.03104
  in kB      -0.07149    -0.14130    -0.12386    -0.01777     0.02302    -0.03760
  external pressure =       -0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     1322.62
      direct lattice vectors                 reciprocal lattice vectors
     6.571453927  0.000000000 -0.987541000     0.152090073  0.038016067 -0.000553992
    -3.313244082 13.151287184 -7.132441000     0.000032864  0.076165067  0.000218688
     0.066803446 -0.044014680 15.319491197     0.009819489  0.037911525  0.065342424

  length of vectors
     6.645242203 15.323369589 15.319700080     0.156770274  0.076165388  0.076179646


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.457E+02 0.265E+02 -.333E+03   0.462E+02 -.279E+02 0.333E+03   -.452E+00 0.160E+01 0.457E+00
   0.457E+02 -.265E+02 0.333E+03   -.462E+02 0.279E+02 -.333E+03   0.451E+00 -.160E+01 -.457E+00
   0.260E+02 -.305E+03 0.143E+03   -.253E+02 0.305E+03 -.142E+03   -.748E+00 -.464E+00 -.147E+01
   -.260E+02 0.305E+03 -.143E+03   0.253E+02 -.305E+03 0.142E+03   0.747E+00 0.463E+00 0.147E+01
   0.329E+02 0.278E+03 0.189E+03   -.326E+02 -.277E+03 -.190E+03   -.336E+00 -.113E+01 0.124E+01
   -.329E+02 -.278E+03 -.189E+03   0.326E+02 0.277E+03 0.190E+03   0.337E+00 0.113E+01 -.125E+01
   -.578E+02 -.870E+00 -.440E+02   0.637E+02 0.153E+01 0.448E+02   -.584E+01 -.660E+00 -.855E+00
   0.578E+02 0.871E+00 0.440E+02   -.637E+02 -.153E+01 -.448E+02   0.584E+01 0.660E+00 0.854E+00
   -.461E+02 -.447E+02 0.340E+02   0.515E+02 0.458E+02 -.362E+02   -.537E+01 -.115E+01 0.225E+01
   0.461E+02 0.447E+02 -.340E+02   -.515E+02 -.458E+02 0.362E+02   0.537E+01 0.115E+01 -.225E+01
   0.463E+02 -.452E+02 -.324E+02   -.519E+02 0.470E+02 0.335E+02   0.555E+01 -.180E+01 -.112E+01
   -.463E+02 0.452E+02 0.324E+02   0.519E+02 -.470E+02 -.335E+02   -.555E+01 0.180E+01 0.112E+01
   0.212E+02 0.888E+02 0.142E+02   -.202E+02 -.899E+02 -.145E+02   -.980E+00 0.108E+01 0.314E+00
   -.212E+02 -.888E+02 -.142E+02   0.202E+02 0.899E+02 0.145E+02   0.980E+00 -.108E+01 -.314E+00
   -.589E+01 0.293E+02 0.873E+02   0.474E+01 -.297E+02 -.882E+02   0.115E+01 0.393E+00 0.856E+00
   0.589E+01 -.293E+02 -.873E+02   -.474E+01 0.297E+02 0.882E+02   -.116E+01 -.393E+00 -.855E+00
   0.288E+02 -.590E+02 0.650E+02   -.280E+02 0.597E+02 -.660E+02   -.878E+00 -.680E+00 0.994E+00
   -.288E+02 0.590E+02 -.650E+02   0.279E+02 -.597E+02 0.660E+02   0.878E+00 0.681E+00 -.994E+00
   -.370E+01 0.138E+03 -.593E+02   0.194E+01 -.143E+03 0.586E+02   0.175E+01 0.501E+01 0.749E+00
   0.371E+01 -.138E+03 0.593E+02   -.195E+01 0.143E+03 -.586E+02   -.176E+01 -.501E+01 -.749E+00
   -.818E+01 -.120E+03 -.895E+02   0.728E+01 0.122E+03 0.945E+02   0.888E+00 -.163E+01 -.503E+01
   0.818E+01 0.120E+03 0.895E+02   -.728E+01 -.122E+03 -.945E+02   -.888E+00 0.163E+01 0.503E+01
   0.271E+02 -.179E+02 0.146E+03   -.293E+02 0.212E+02 -.150E+03   0.218E+01 -.337E+01 0.355E+01
   -.271E+02 0.179E+02 -.146E+03   0.293E+02 -.212E+02 0.150E+03   -.218E+01 0.337E+01 -.355E+01
   -.104E+03 0.104E+02 -.848E+02   0.106E+03 -.978E+01 0.854E+02   -.223E+01 -.688E+00 -.609E+00
   0.104E+03 -.104E+02 0.848E+02   -.106E+03 0.978E+01 -.854E+02   0.223E+01 0.688E+00 0.609E+00
   -.832E+02 -.913E+02 0.536E+02   0.851E+02 0.917E+02 -.549E+02   -.194E+01 -.466E+00 0.136E+01
   0.832E+02 0.913E+02 -.536E+02   -.851E+02 -.917E+02 0.549E+02   0.194E+01 0.466E+00 -.136E+01
   0.806E+02 -.800E+02 -.711E+02   -.827E+02 0.812E+02 0.713E+02   0.212E+01 -.115E+01 -.187E+00
   -.806E+02 0.800E+02 0.711E+02   0.827E+02 -.812E+02 -.713E+02   -.212E+01 0.115E+01 0.187E+00
   -.373E+02 0.202E+03 0.240E+02   0.413E+02 -.207E+03 -.249E+02   -.393E+01 0.527E+01 0.960E+00
   0.373E+02 -.202E+03 -.240E+02   -.413E+02 0.207E+03 0.249E+02   0.393E+01 -.527E+01 -.960E+00
   -.675E+02 -.852E+02 -.176E+03   0.722E+02 0.875E+02 0.180E+03   -.469E+01 -.231E+01 -.410E+01
   0.675E+02 0.852E+02 0.176E+03   -.722E+02 -.875E+02 -.180E+03   0.469E+01 0.231E+01 0.410E+01
   -.154E+02 -.116E+03 0.170E+03   0.187E+02 0.119E+03 -.175E+03   -.333E+01 -.295E+01 0.493E+01
   0.154E+02 0.116E+03 -.170E+03   -.187E+02 -.119E+03 0.175E+03   0.333E+01 0.295E+01 -.493E+01
   -.940E+01 0.147E+03 -.224E+03   0.153E+02 -.121E+03 0.244E+03   -.591E+01 -.266E+02 -.196E+02
   0.940E+01 -.147E+03 0.224E+03   -.153E+02 0.121E+03 -.244E+03   0.591E+01 0.266E+02 0.196E+02
   0.214E+02 -.267E+03 -.192E+02   -.235E+02 0.271E+03 -.140E+02   0.203E+01 -.424E+01 0.332E+02
   -.214E+02 0.267E+03 0.192E+02   0.235E+02 -.271E+03 0.140E+02   -.203E+01 0.424E+01 -.332E+02
   0.593E+02 0.120E+03 0.233E+03   -.545E+02 -.151E+03 -.221E+03   -.482E+01 0.308E+02 -.123E+02
   -.593E+02 -.120E+03 -.233E+03   0.545E+02 0.151E+03 0.221E+03   0.482E+01 -.308E+02 0.123E+02
   0.165E+03 0.320E+03 0.267E+03   -.204E+03 -.335E+03 -.284E+03   0.389E+02 0.154E+02 0.167E+02
   -.165E+03 -.320E+03 -.267E+03   0.204E+03 0.335E+03 0.284E+03   -.389E+02 -.154E+02 -.167E+02
   0.600E+02 0.903E+02 -.435E+03   -.920E+02 -.102E+03 0.465E+03   0.320E+02 0.116E+02 -.296E+02
   -.600E+02 -.902E+02 0.435E+03   0.920E+02 0.102E+03 -.465E+03   -.320E+02 -.116E+02 0.296E+02
   0.142E+03 -.410E+03 0.113E+03   -.178E+03 0.437E+03 -.110E+03   0.359E+02 -.270E+02 -.321E+01
   -.142E+03 0.410E+03 -.113E+03   0.178E+03 -.437E+03 0.110E+03   -.359E+02 0.270E+02 0.321E+01
   -.119E+03 0.216E+03 -.250E+03   0.139E+03 -.193E+03 0.261E+03   -.196E+02 -.225E+02 -.118E+02
   0.119E+03 -.216E+03 0.250E+03   -.139E+03 0.193E+03 -.261E+03   0.196E+02 0.225E+02 0.118E+02
   -.879E+02 -.337E+03 -.419E+02   0.101E+03 0.339E+03 0.128E+02   -.135E+02 -.143E+01 0.291E+02
   0.879E+02 0.337E+03 0.419E+02   -.101E+03 -.339E+03 -.128E+02   0.135E+02 0.143E+01 -.291E+02
   -.323E+02 0.121E+03 0.328E+03   0.515E+02 -.145E+03 -.318E+03   -.193E+02 0.239E+02 -.941E+01
   0.323E+02 -.121E+03 -.328E+03   -.515E+02 0.145E+03 0.318E+03   0.193E+02 -.239E+02 0.941E+01
 -----------------------------------------------------------------------------------------------
   0.143E-02 -.686E-03 0.402E-02   0.107E-12 -.142E-12 0.398E-12   -.689E-02 0.813E-04 -.661E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.29232      4.28850      0.88980        -0.007897      0.002297      0.002050
      3.03270      8.81876      6.30973         0.007137     -0.002074     -0.001479
      4.48076      5.21009     -1.04650        -0.007745     -0.000909     -0.001068
     -1.15575      7.89718      8.24603         0.007451      0.000856      0.001335
      2.26805      3.62994     -0.86787        -0.006895     -0.000821      0.002657
      1.05697      9.47734      8.06739         0.007279      0.001032     -0.003397
      2.42821      0.28834      0.36131        -0.001104      0.005074     -0.009439
      0.89681     12.81893      6.83813         0.001160     -0.004927      0.009592
      0.60755      7.03052      3.14183         0.000620     -0.009401      0.000929
      2.71746      6.07674      4.05771        -0.000717      0.009049     -0.000728
     -0.67818      7.33662     -3.60537        -0.001498     -0.003311     -0.007691
      4.00317      5.77064     10.80489         0.001691      0.003419      0.007611
      5.70949      1.11455     -0.91717        -0.000494     -0.000549      0.004616
     -2.38448     11.99273      8.11660         0.002110      0.000910     -0.004013
     -0.63041      7.16178      4.89050         0.001962     -0.003936      0.007408
      3.95543      5.94546      2.30903        -0.002911      0.004782     -0.005694
      0.92363      6.06731     -2.94914        -0.005897     -0.000881     -0.004129
      2.40137      7.03996     10.14865         0.004586      0.002133      0.005125
      0.54625      1.30360      0.27425        -0.002726      0.002804     -0.000423
      2.77877     11.80369      6.92521         0.001383     -0.003897      0.000042
     -1.32385      6.20679      2.72874        -0.001059      0.001849      0.000403
      4.64887      6.90046      4.47080         0.000433     -0.001300     -0.001468
      2.26544      5.61931     -3.19179        -0.001187     -0.002713     -0.000175
      1.05955      7.48796     10.39131         0.001835      0.002858     -0.001298
      1.35857      0.16758      0.20545         0.001279     -0.003282     -0.004651
      1.96645     12.93971      6.99398        -0.001933      0.003088      0.005472
     -0.37666      6.82043      3.55435         0.001143     -0.005481     -0.001760
      3.70166      6.28682      3.64519         0.000884      0.004900      0.000922
      0.33813      7.00745     -3.80945         0.000974     -0.004928      0.001708
      2.98686      6.09982     11.00896        -0.001058      0.004397     -0.001289
      4.72726      2.19920     -0.83230        -0.006070      0.004581      0.009899
     -1.40224     10.90809      8.03177         0.004444     -0.005594     -0.011445
      2.84673      5.34978      1.55743        -0.001651      0.007923     -0.009937
      0.47829      7.75747      5.64212         0.002422     -0.009179      0.009073
      0.09517      5.57817     -1.84332        -0.006839     -0.008987     -0.000240
      3.22983      7.52912      9.04285         0.007888      0.009039     -0.000069
      5.08771      3.34796     -0.31849        -0.009130      0.001347      0.024442
     -1.76269      9.75930      7.51798         0.009255      0.001443     -0.023842
      2.93393      5.26154      0.25424        -0.017281      0.022383     -0.009074
      0.39109      7.84572      6.94530         0.016207     -0.022446      0.010123
      0.47871      4.51763     -1.17866        -0.015356     -0.022053     -0.008127
      2.84631      8.58968      8.37821         0.015456      0.021739      0.007520
      3.52352      2.04839     -1.21017         0.004492      0.005494      0.001466
     -0.19851     11.05891      8.40963        -0.001170     -0.006616      0.000090
      1.78545      4.94760      2.12842        -0.003056     -0.005301     -0.003067
      1.53958      8.15963      5.07113         0.001565      0.003515      0.002056
     -1.00481      6.13191     -1.53063         0.003762     -0.003967      0.001760
      4.32981      6.97538      8.73015        -0.004666      0.003829     -0.001258
      1.13340      2.49199      0.50943        -0.001316      0.002611      0.000647
      2.19161     10.61528      6.69007         0.001473     -0.000992     -0.000557
     -0.96127      5.89035      1.47146        -0.003063     -0.002990     -0.002223
      4.28627      7.21691      5.72807         0.004941      0.002122      0.002554
      2.93421      4.74759     -2.41381        -0.004240     -0.001694      0.003056
      0.39079      8.35969      9.61333         0.003128      0.002753     -0.004014
 -----------------------------------------------------------------------------------
    total drift:                               -0.005462     -0.000605     -0.002588


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -414.80788250 eV

  energy  without entropy=     -414.80788250  energy(sigma->0) =     -414.80788250
 


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


    POTLOK:  cpu time    0.2711: real time    0.2720


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


 stress matrix after NEB project (eV)
     -0.05902     -0.01467     -0.03104
     -0.01467     -0.11664      0.01900
     -0.03104      0.01900     -0.10225
  FORCES: max atom, RMS     0.029698    0.011721
  FORCE total and by dimension    0.086134    0.024442
  Stress total and by dimension    0.174991    0.116643
 writing wavefunctions
     LOOP+:  cpu time   47.0099: real time   47.4441
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.299   0.388   6.089   6.776
  2        0.299   0.388   6.089   6.776
  3        0.299   0.388   6.089   6.776
  4        0.299   0.388   6.089   6.776
  5        0.299   0.388   6.089   6.776
  6        0.299   0.388   6.089   6.776
  7        0.639   0.048   0.000   0.687
  8        0.639   0.048   0.000   0.687
  9        0.639   0.048   0.000   0.687
 10        0.639   0.048   0.000   0.687
 11        0.639   0.048   0.000   0.687
 12        0.639   0.048   0.000   0.687
 13        0.860   1.781   0.000   2.641
 14        0.860   1.781   0.000   2.641
 15        0.860   1.781   0.000   2.641
 16        0.860   1.781   0.000   2.641
 17        0.860   1.781   0.000   2.641
 18        0.860   1.781   0.000   2.641
 19        0.851   1.722   0.000   2.573
 20        0.851   1.722   0.000   2.573
 21        0.851   1.722   0.000   2.573
 22        0.851   1.722   0.000   2.573
 23        0.851   1.722   0.000   2.573
 24        0.851   1.722   0.000   2.573
 25        0.873   1.780   0.000   2.653
 26        0.873   1.780   0.000   2.653
 27        0.873   1.780   0.000   2.654
 28        0.873   1.780   0.000   2.653
 29        0.873   1.780   0.000   2.653
 30        0.873   1.780   0.000   2.653
 31        0.862   1.695   0.000   2.557
 32        0.862   1.695   0.000   2.557
 33        0.862   1.695   0.000   2.557
 34        0.862   1.695   0.000   2.557
 35        0.862   1.695   0.000   2.557
 36        0.862   1.695   0.000   2.557
 37        1.564   3.583   0.000   5.148
 38        1.564   3.583   0.000   5.148
 39        1.564   3.584   0.000   5.148
 40        1.564   3.584   0.000   5.148
 41        1.564   3.584   0.000   5.148
 42        1.564   3.584   0.000   5.148
 43        1.574   3.561   0.000   5.135
 44        1.574   3.561   0.000   5.135
 45        1.574   3.561   0.000   5.135
 46        1.574   3.561   0.000   5.135
 47        1.574   3.561   0.000   5.136
 48        1.574   3.561   0.000   5.136
 49        1.551   3.555   0.000   5.106
 50        1.551   3.555   0.000   5.106
 51        1.552   3.555   0.000   5.106
 52        1.552   3.555   0.000   5.106
 53        1.551   3.555   0.000   5.106
 54        1.551   3.555   0.000   5.106
------------------------------------------------
tot       54.442 108.683  36.536 199.661
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.021   3.503   3.542
  2        0.018   0.021   3.503   3.542
  3        0.018   0.021   3.503   3.542
  4        0.018   0.021   3.503   3.542
  5        0.018   0.021   3.503   3.542
  6        0.018   0.021   3.503   3.542
  7        0.000   0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.002   0.008   0.000   0.010
 14        0.002   0.008   0.000   0.010
 15        0.002   0.008   0.000   0.010
 16        0.002   0.008   0.000   0.010
 17        0.002   0.008   0.000   0.010
 18        0.002   0.008   0.000   0.010
 19        0.001   0.006   0.000   0.006
 20        0.001   0.006   0.000   0.006
 21        0.001   0.006   0.000   0.006
 22        0.001   0.006   0.000   0.006
 23        0.001   0.006   0.000   0.006
 24        0.001   0.006   0.000   0.006
 25        0.002   0.009   0.000   0.010
 26        0.002   0.009   0.000   0.010
 27        0.002   0.009   0.000   0.010
 28        0.002   0.009   0.000   0.010
 29        0.002   0.009   0.000   0.010
 30        0.002   0.009   0.000   0.010
 31        0.001  -0.005   0.000  -0.004
 32        0.001  -0.005   0.000  -0.004
 33        0.001  -0.005   0.000  -0.004
 34        0.001  -0.005   0.000  -0.004
 35        0.001  -0.005   0.000  -0.004
 36        0.001  -0.005   0.000  -0.004
 37        0.012   0.088   0.000   0.100
 38        0.012   0.088   0.000   0.100
 39        0.012   0.088   0.000   0.100
 40        0.012   0.088   0.000   0.100
 41        0.012   0.088   0.000   0.100
 42        0.012   0.088   0.000   0.100
 43        0.004   0.047   0.000   0.051
 44        0.004   0.047   0.000   0.051
 45        0.004   0.047   0.000   0.051
 46        0.004   0.047   0.000   0.051
 47        0.004   0.047   0.000   0.052
 48        0.004   0.047   0.000   0.052
 49        0.013   0.121   0.000   0.134
 50        0.013   0.121   0.000   0.134
 51        0.013   0.121   0.000   0.134
 52        0.013   0.121   0.000   0.134
 53        0.013   0.121   0.000   0.134
 54        0.013   0.121   0.000   0.134
------------------------------------------------
tot        0.318   1.770  21.016  23.105
 

 total amount of memory used by VASP on root node   112608. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19535. kBytes
   fftplans  :       4140. kBytes
   grid      :      11356. kBytes
   one-center:        186. kBytes
   wavefun   :      47391. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       90.762
                            User time (sec):       88.651
                          System time (sec):        2.111
                         Elapsed time (sec):       94.721
  
                   Maximum memory used (kb):      239944.
                   Average memory used (kb):           0.
  
                          Minor page faults:        60424
                          Major page faults:            8
                 Voluntary context switches:        27737
