 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:04:04
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE I 08Apr2002                   
 POTCAR:    PAW_PBE Hf_sv 10Jan2008 GW suitable   
 POTCAR:    PAW_PBE I 08Apr2002                   
   SHA256 =  e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799 I/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =I : s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   315.8678 eV,   23.2156 Ry                                         
                                                                                
   TITEL  = PAW_PBE I 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  126.904; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.810; RWIGS  =    1.487    wigner-seitz radius (au A)           
   ENMAX  =  175.647; ENMIN  =  131.735 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  370.139                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    2.170    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -32976.3739   2.0000                                         
     2  0  0.50     -5094.5933   2.0000                                         
     2  1  1.50     -4572.0131   6.0000                                         
     3  0  0.50     -1028.2813   2.0000                                         
     3  1  1.50      -859.0250   6.0000                                         
     3  2  2.50      -605.7620  10.0000                                         
     4  0  0.50      -180.5540   2.0000                                         
     4  1  1.50      -127.5306   6.0000                                         
     4  2  2.50       -50.2720  10.0000                                         
     5  0  0.50       -17.4058   2.0000                                         
     5  1  0.50        -7.0851   5.0000                                         
     5  2  1.50        -7.0750   0.0000                                         
     4  3  2.50        -7.0750   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.4058016     23  2.300                                             
     0    -18.7663842     23  2.300                                             
     1     -7.0850686     23  2.300                                             
     1     -4.2150896     23  2.300                                             
     2     -7.0750295     23  2.300                                             
     3     -1.3605826     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=           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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Hf_sv 10Jan2008 GW suitable   
   SHA256 =  fac7b5f20d3e3c65e7755393bc3858e702731485d666684762e437bb9244f854 Hf
   COPYR  = (c) Copyright 10Jan2008 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Hf: 5s5p6s5d                                                         
   LEXCH  = PE                                                                  
   EATOM  =  1349.7602 eV,   99.2046 Ry                                         
                                                                                
   TITEL  = PAW_PBE Hf_sv 10Jan2008 GW suitable                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  178.490; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.400    outmost cutoff radius                                   
   RWIGS  =    3.050; RWIGS  =    1.614    wigner-seitz radius (au A)           
   ENMAX  =  237.444; ENMIN  =  178.083 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  492.000                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.460    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.514    radius for radial grids                                 
   RDEPT  =    1.934    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   15 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -65258.6171   2.0000                                         
     2  0  0.50    -11157.0921   2.0000                                         
     2  1  1.50     -9794.3177   6.0000                                         
     3  0  0.50     -2540.5181   2.0000                                         
     3  1  1.50     -2133.5894   6.0000                                         
     3  2  2.50     -1652.6491  10.0000                                         
     4  0  0.50      -510.0617   2.0000                                         
     4  1  1.50      -376.6025   6.0000                                         
     4  2  2.50      -204.3001  10.0000                                         
     4  3  3.50       -14.5746  14.0000                                         
     5  0  0.50       -64.6604   2.0000                                         
     6  0  0.50        -4.7171   0.0000                                         
     5  1  1.50       -33.4232   6.0000                                         
     5  2  2.50        -1.5843   4.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -64.6604388     23  2.100                                             
     0     27.2116520     23  2.100                                             
     1    -33.4231980     23  2.100                                             
     1     27.2116520     23  2.100                                             
     2     -1.5842871     23  2.400                                             
     2     13.6058260     23  2.400                                             
     3     13.6058260     23  2.400                                             
  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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry 
 Optimized for a Real-space Cutoff    1.46 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.239   194.483    0.63E-04    0.78E-04    0.84E-07
   0      9    10.239   190.334    0.62E-04    0.76E-04    0.81E-07
   1      8    10.239   116.687    0.13E-03    0.88E-04    0.84E-07
   1      8    10.239    88.696    0.12E-03    0.87E-04    0.83E-07
   2      8    10.239     4.877    0.12E-04    0.56E-04    0.52E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.68
 optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.11,116.42] Ry 
 Optimized for a Real-space Cutoff    1.55 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.195     5.470    0.12E-04    0.19E-05    0.78E-08
   0      9    10.195     5.281    0.47E-04    0.29E-04    0.60E-07
   1      9    10.195     3.359    0.37E-04    0.30E-04    0.58E-07
   1      9    10.195     5.307    0.22E-03    0.98E-04    0.21E-06
   2      9    10.195     9.057    0.12E-03    0.41E-04    0.13E-06
   2      9    10.195     6.147    0.11E-03    0.44E-04    0.12E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_sv 10Jan2008 GW suitable   :
 energy of atom  2       EATOM=-1349.7602
 kinetic energy error for atom=    0.0157 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_d8              
  positions in direct lattice
  velocities 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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.062-  13 2.74  13 2.74  13 2.74
   2  0.000  0.000  0.107-  13 2.74  13 2.74  13 2.74
   3  0.667  0.333  0.146-  14 2.74  14 2.74  14 2.74
   4  0.667  0.333  0.191-  14 2.74  14 2.74  14 2.74
   5  0.333  0.667  0.230-  15 2.74  15 2.74  15 2.74
   6  0.333  0.667  0.275-  15 2.74  15 2.74  15 2.74
   7  0.000  0.000  0.315-  16 2.74  16 2.74  16 2.74
   8  0.000  0.000  0.359-  16 2.74  16 2.74  16 2.74
   9  0.667  0.333  0.399-  17 2.74  17 2.74  17 2.74
  10  0.667  0.333  0.443-  17 2.74  17 2.74  17 2.74
  11  0.333  0.667  0.580-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.624-  18 2.74  18 2.74  18 2.74
  13  0.667  0.333  0.085-   2 2.74   2 2.74   2 2.74   1 2.74   1 2.74   1 2.74
  14  0.333  0.667  0.168-   3 2.74   3 2.74   3 2.74   4 2.74   4 2.74   4 2.74
  15  0.000  0.000  0.253-   6 2.74   6 2.74   6 2.74   5 2.74   5 2.74   5 2.74
  16  0.667  0.333  0.337-   8 2.74   8 2.74   8 2.74   7 2.74   7 2.74   7 2.74
  17  0.333  0.667  0.421-  10 2.74  10 2.74  10 2.74   9 2.74   9 2.74   9 2.74
  18  0.000  0.000  0.602-  11 2.74  11 2.74  11 2.74  12 2.74  12 2.74  12 2.74
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.5392721286
 C/A-ratio  =    23.2215307958
  
  Lattice vectors:
  
 A1 = (   3.5392721286,  -0.0000000000,   0.0000000000)
 A2 = (  -1.7696360642,   3.0650995742,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  82.1873167286)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_3v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_3v.


 Subroutine INISYM returns: Found  6 space group operations
 (whereof  6 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: K-Spacing Value to Generate K-Mesh: 0.02

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
    2     1.000000   120.000000     0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000    -1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000    -0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     37 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.055556  0.000000 -0.000000      6.000000
  0.111111  0.000000 -0.000000      6.000000
  0.166667  0.000000 -0.000000      6.000000
  0.222222  0.000000 -0.000000      6.000000
  0.277778 -0.000000 -0.000000      6.000000
  0.333333 -0.000000 -0.000000      6.000000
  0.388889 -0.000000 -0.000000      6.000000
  0.444444  0.000000 -0.000000      6.000000
  0.500000  0.000000 -0.000000      3.000000
  0.055556  0.055556 -0.000000      6.000000
  0.111111  0.055556 -0.000000     12.000000
  0.166667  0.055556 -0.000000     12.000000
  0.222222  0.055556 -0.000000     12.000000
  0.277778  0.055556 -0.000000     12.000000
  0.333333  0.055556 -0.000000     12.000000
  0.388889  0.055556 -0.000000     12.000000
  0.444444  0.055556 -0.000000     12.000000
  0.111111  0.111111 -0.000000      6.000000
  0.166667  0.111111 -0.000000     12.000000
  0.222222  0.111111  0.000000     12.000000
  0.277778  0.111111 -0.000000     12.000000
  0.333333  0.111111 -0.000000     12.000000
  0.388889  0.111111 -0.000000     12.000000
  0.444444  0.111111 -0.000000      6.000000
  0.166667  0.166667 -0.000000      6.000000
  0.222222  0.166667 -0.000000     12.000000
  0.277778  0.166667 -0.000000     12.000000
  0.333333  0.166667 -0.000000     12.000000
  0.388889  0.166667  0.000000     12.000000
  0.222222  0.222222 -0.000000      6.000000
  0.277778  0.222222 -0.000000     12.000000
  0.333333  0.222222 -0.000000     12.000000
  0.388889  0.222222 -0.000000      6.000000
  0.277778  0.277778  0.000000      6.000000
  0.333333  0.277778  0.000000     12.000000
  0.333333  0.333333 -0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.015697  0.009063 -0.000000      6.000000
  0.031394  0.018125 -0.000000      6.000000
  0.047091  0.027188 -0.000000      6.000000
  0.062788  0.036250 -0.000000      6.000000
  0.078484  0.045313 -0.000000      6.000000
  0.094181  0.054376 -0.000000      6.000000
  0.109878  0.063438 -0.000000      6.000000
  0.125575  0.072501 -0.000000      6.000000
  0.141272  0.081563 -0.000000      3.000000
  0.015697  0.027188 -0.000000      6.000000
  0.031394  0.036250 -0.000000     12.000000
  0.047091  0.045313 -0.000000     12.000000
  0.062788  0.054376 -0.000000     12.000000
  0.078484  0.063438 -0.000000     12.000000
  0.094181  0.072501 -0.000000     12.000000
  0.109878  0.081563 -0.000000     12.000000
  0.125575  0.090626 -0.000000     12.000000
  0.031394  0.054376 -0.000000      6.000000
  0.047091  0.063438 -0.000000     12.000000
  0.062788  0.072501 -0.000000     12.000000
  0.078484  0.081563 -0.000000     12.000000
  0.094181  0.090626 -0.000000     12.000000
  0.109878  0.099689 -0.000000     12.000000
  0.125575  0.108751 -0.000000      6.000000
  0.047091  0.081563 -0.000000      6.000000
  0.062788  0.090626 -0.000000     12.000000
  0.078484  0.099689 -0.000000     12.000000
  0.094181  0.108751 -0.000000     12.000000
  0.109878  0.117814 -0.000000     12.000000
  0.062788  0.108751 -0.000000      6.000000
  0.078484  0.117814 -0.000000     12.000000
  0.094181  0.126876 -0.000000     12.000000
  0.109878  0.135939 -0.000000      6.000000
  0.078484  0.135939 -0.000000      6.000000
  0.094181  0.145002 -0.000000     12.000000
  0.094181  0.163127 -0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     37   k-points in BZ     NKDIM =     37   number of bands    NBANDS=     96
   number of dos      NEDOS =    301   number of ions     NIONS =     18
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 311040
   max r-space proj   IRMAX =   5531   max aug-charges    IRDMAX=  20377
   dimension x,y,z NGX =    24 NGY =   24 NGZ =  540
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF= 1080
   support grid    NGXF=    48 NGYF=   48 NGZF= 1080
   ions per type =              12   6
   NGX,Y,Z   is equivalent  to a cutoff of  11.27, 11.27, 10.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.55, 22.55, 21.85 a.u.

 SYSTEM =  SnS2                                    
 POSCAR =  HfI2_from_ZrBr2_ClE_scf_d8              

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

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   5.77  5.77134.03*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  492.0 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 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   =      2    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=  -0.286E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 126.90178.49
  Ionic Valenz
   ZVAL   =   7.00 12.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     156.0000    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  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  80

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.26E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      49.53       334.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.915648  1.730324 11.407279  0.838411
  Thomas-Fermi vector in A             =   2.040413
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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), +10 PAW based schemes


 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=      1    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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced B field


 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      One of the lattice vectors is very long (>50 A), but AMIN is rather    |
|      large. This can spoil convergence since charge sloshing might occur    |
|      along the long lattice vector. If problems with convergence are        |
|      observed, try to decrease AMIN to a smaller values (e.g. 0.01).        |
|      Note: this warning only applies if the selfconsistency cycle is used.  |
|                                                                             |
 ----------------------------------------------------------------------------- 



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands           18
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :      891.59
      direct lattice vectors                 reciprocal lattice vectors
     3.539272129 -0.000000000  0.000000000     0.282543971  0.163126837 -0.000000000
    -1.769636064  3.065099574  0.000000000     0.000000000  0.326253675 -0.000000000
     0.000000000  0.000000000 82.187316729     0.000000000  0.000000000  0.012167328

  length of vectors
     3.539272129  3.539272129 82.187316729     0.326253675  0.326253675  0.012167328


 
 k-points in units of 2pi/SCALE and weight: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.01569689  0.00906260 -0.00000000       0.019
   0.03139377  0.01812520 -0.00000000       0.019
   0.04709066  0.02718781 -0.00000000       0.019
   0.06278755  0.03625041 -0.00000000       0.019
   0.07848444  0.04531301 -0.00000000       0.019
   0.09418132  0.05437561 -0.00000000       0.019
   0.10987821  0.06343821 -0.00000000       0.019
   0.12557510  0.07250082 -0.00000000       0.019
   0.14127199  0.08156342 -0.00000000       0.009
   0.01569689  0.02718781 -0.00000000       0.019
   0.03139377  0.03625041 -0.00000000       0.037
   0.04709066  0.04531301 -0.00000000       0.037
   0.06278755  0.05437561 -0.00000000       0.037
   0.07848444  0.06343821 -0.00000000       0.037
   0.09418132  0.07250082 -0.00000000       0.037
   0.10987821  0.08156342 -0.00000000       0.037
   0.12557510  0.09062602 -0.00000000       0.037
   0.03139377  0.05437561 -0.00000000       0.019
   0.04709066  0.06343821 -0.00000000       0.037
   0.06278755  0.07250082 -0.00000000       0.037
   0.07848444  0.08156342 -0.00000000       0.037
   0.09418132  0.09062602 -0.00000000       0.037
   0.10987821  0.09968862 -0.00000000       0.037
   0.12557510  0.10875122 -0.00000000       0.019
   0.04709066  0.08156342 -0.00000000       0.019
   0.06278755  0.09062602 -0.00000000       0.037
   0.07848444  0.09968862 -0.00000000       0.037
   0.09418132  0.10875122 -0.00000000       0.037
   0.10987821  0.11781383 -0.00000000       0.037
   0.06278755  0.10875122 -0.00000000       0.019
   0.07848444  0.11781383 -0.00000000       0.037
   0.09418132  0.12687643 -0.00000000       0.037
   0.10987821  0.13593903 -0.00000000       0.019
   0.07848444  0.13593903 -0.00000000       0.019
   0.09418132  0.14500163 -0.00000000       0.037
   0.09418132  0.16312684 -0.00000000       0.006
 
 k-points in reciprocal lattice and weights: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.05555556  0.00000000 -0.00000000       0.019
   0.11111111  0.00000000 -0.00000000       0.019
   0.16666667  0.00000000 -0.00000000       0.019
   0.22222222  0.00000000 -0.00000000       0.019
   0.27777778 -0.00000000 -0.00000000       0.019
   0.33333333 -0.00000000 -0.00000000       0.019
   0.38888889 -0.00000000 -0.00000000       0.019
   0.44444444  0.00000000 -0.00000000       0.019
   0.50000000  0.00000000 -0.00000000       0.009
   0.05555556  0.05555556 -0.00000000       0.019
   0.11111111  0.05555556 -0.00000000       0.037
   0.16666667  0.05555556 -0.00000000       0.037
   0.22222222  0.05555556 -0.00000000       0.037
   0.27777778  0.05555556 -0.00000000       0.037
   0.33333333  0.05555556 -0.00000000       0.037
   0.38888889  0.05555556 -0.00000000       0.037
   0.44444444  0.05555556 -0.00000000       0.037
   0.11111111  0.11111111 -0.00000000       0.019
   0.16666667  0.11111111 -0.00000000       0.037
   0.22222222  0.11111111  0.00000000       0.037
   0.27777778  0.11111111 -0.00000000       0.037
   0.33333333  0.11111111 -0.00000000       0.037
   0.38888889  0.11111111 -0.00000000       0.037
   0.44444444  0.11111111 -0.00000000       0.019
   0.16666667  0.16666667 -0.00000000       0.019
   0.22222222  0.16666667 -0.00000000       0.037
   0.27777778  0.16666667 -0.00000000       0.037
   0.33333333  0.16666667 -0.00000000       0.037
   0.38888889  0.16666667  0.00000000       0.037
   0.22222222  0.22222222 -0.00000000       0.019
   0.27777778  0.22222222 -0.00000000       0.037
   0.33333333  0.22222222 -0.00000000       0.037
   0.38888889  0.22222222 -0.00000000       0.019
   0.27777778  0.27777778  0.00000000       0.019
   0.33333333  0.27777778  0.00000000       0.037
   0.33333333  0.33333333 -0.00000000       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.06239958
   0.00000000  0.00000000  0.10691982
   0.66666667  0.33333333  0.14627310
   0.66666667  0.33333333  0.19071290
   0.33333333  0.66666667  0.23036463
   0.33333333  0.66666667  0.27482433
   0.00000000  0.00000000  0.31452584
   0.00000000  0.00000000  0.35897612
   0.66666667  0.33333333  0.39865101
   0.66666667  0.33333333  0.44310103
   0.33333333  0.66666667  0.57992951
   0.33333333  0.66666667  0.62445800
   0.66666667  0.33333333  0.08469734
   0.33333333  0.66666667  0.16849124
   0.00000000  0.00000000  0.25259535
   0.66666667  0.33333333  0.33675387
   0.33333333  0.66666667  0.42088093
   0.00000000  0.00000000  0.60216127
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  5.12845392
   0.00000000  0.00000000  8.78745298
   1.76963607  1.02169986 12.02179346
   1.76963607  1.02169986 15.67418174
  -0.00000000  2.04339972 18.93305092
  -0.00000000  2.04339972 22.58707416
   0.00000000  0.00000000 25.85003486
   0.00000000  0.00000000 29.50328377
   1.76963607  1.02169986 32.76405720
   1.76963607  1.02169986 36.41728488
  -0.00000000  2.04339972 47.66285025
  -0.00000000  2.04339972 51.32252757
   1.76963607  1.02169986  6.96104681
  -0.00000000  2.04339972 13.84784266
   0.00000000  0.00000000 20.76013391
   1.76963607  1.02169986 27.67689729
  -0.00000000  2.04339972 34.59107412
   0.00000000  0.00000000 49.49001938
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16037
 k-point  2 :   0.0556 0.0000-0.0000  plane waves:   16144
 k-point  3 :   0.1111 0.0000-0.0000  plane waves:   16170
 k-point  4 :   0.1667 0.0000-0.0000  plane waves:   16180
 k-point  5 :   0.2222 0.0000-0.0000  plane waves:   16170
 k-point  6 :   0.2778-0.0000-0.0000  plane waves:   16198
 k-point  7 :   0.3333-0.0000-0.0000  plane waves:   16258
 k-point  8 :   0.3889-0.0000-0.0000  plane waves:   16244
 k-point  9 :   0.4444 0.0000-0.0000  plane waves:   16242
 k-point 10 :   0.5000 0.0000-0.0000  plane waves:   16284
 k-point 11 :   0.0556 0.0556-0.0000  plane waves:   16137
 k-point 12 :   0.1111 0.0556-0.0000  plane waves:   16172
 k-point 13 :   0.1667 0.0556-0.0000  plane waves:   16164
 k-point 14 :   0.2222 0.0556-0.0000  plane waves:   16187
 k-point 15 :   0.2778 0.0556-0.0000  plane waves:   16217
 k-point 16 :   0.3333 0.0556-0.0000  plane waves:   16267
 k-point 17 :   0.3889 0.0556-0.0000  plane waves:   16254
 k-point 18 :   0.4444 0.0556-0.0000  plane waves:   16268
 k-point 19 :   0.1111 0.1111-0.0000  plane waves:   16117
 k-point 20 :   0.1667 0.1111-0.0000  plane waves:   16173
 k-point 21 :   0.2222 0.1111 0.0000  plane waves:   16162
 k-point 22 :   0.2778 0.1111-0.0000  plane waves:   16238
 k-point 23 :   0.3333 0.1111-0.0000  plane waves:   16269
 k-point 24 :   0.3889 0.1111-0.0000  plane waves:   16233
 k-point 25 :   0.4444 0.1111-0.0000  plane waves:   16240
 k-point 26 :   0.1667 0.1667-0.0000  plane waves:   16130
 k-point 27 :   0.2222 0.1667-0.0000  plane waves:   16191
 k-point 28 :   0.2778 0.1667-0.0000  plane waves:   16208
 k-point 29 :   0.3333 0.1667-0.0000  plane waves:   16228
 k-point 30 :   0.3889 0.1667 0.0000  plane waves:   16184
 k-point 31 :   0.2222 0.2222-0.0000  plane waves:   16156
 k-point 32 :   0.2778 0.2222-0.0000  plane waves:   16138
 k-point 33 :   0.3333 0.2222-0.0000  plane waves:   16165
 k-point 34 :   0.3889 0.2222-0.0000  plane waves:   16162
 k-point 35 :   0.2778 0.2778 0.0000  plane waves:   16150
 k-point 36 :   0.3333 0.2778 0.0000  plane waves:   16133
 k-point 37 :   0.3333 0.3333-0.0000  plane waves:   16116

 maximum and minimum number of plane-waves per node :      4096     3979

 maximum number of plane-waves:     16284
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=  134
   IXMIN=   -6   IYMIN=   -6   IZMIN= -134


 real space projection operators:
  total allocation   :       9912.09 KBytes
  max/ min on nodes  :       2522.16       2430.06


 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 MPI-rank0   112997. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4668. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ =269
  (NGX  = 48   NGY  = 48   NGZ  =***)
  gives a total of  32549 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     156.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1294
 Maximum index for augmentation-charges         1211 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.184
 Maximum number of real-space cells 8x 8x 1
 Maximum number of reciprocal cells 1x 1x20

    FEWALD:  cpu time    0.0024: real time    0.0024


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


    POTLOK:  cpu time    0.1062: real time    0.1064
    SETDIJ:  cpu time    0.3651: real time    0.3683
     EDDAV:  cpu time   28.0090: real time   28.0669
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   28.4825: real time   28.5439

 eigenvalue-minimisations  :  8528
 total energy-change (2. order) : 0.1238818E+04  (-0.6605623E+04)
 number of electron     156.0000000 magnetization 
 augmentation part      156.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258674.10872857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68936072
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00684978
  eigenvalues    EBANDS =      -861.69503388
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1238.81809534 eV

  energy without entropy =     1238.82494513  energy(sigma->0) =     1238.82152024


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




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


     EDDAV:  cpu time   27.9897: real time   28.0507
       DOS:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   27.9912: real time   28.0522

 eigenvalue-minimisations  :  9096
 total energy-change (2. order) :-0.1234774E+04  (-0.1203759E+04)
 number of electron     156.0000000 magnetization 
 augmentation part      156.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258674.10872857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68936072
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00041269
  eigenvalues    EBANDS =     -2096.47592334
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.04364297 eV

  energy without entropy =        4.04405566  energy(sigma->0) =        4.04384931


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




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time   26.0140: real time   26.0705
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.0148: real time   26.0713

 eigenvalue-minimisations  :  8408
 total energy-change (2. order) :-0.1070323E+03  (-0.1061323E+03)
 number of electron     156.0000000 magnetization 
 augmentation part      156.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258674.10872857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68936072
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.50865201
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.98867301 eV

  energy without entropy =     -102.98867301  energy(sigma->0) =     -102.98867301


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




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time   28.7344: real time   28.7966
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   28.7352: real time   28.7974

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) :-0.4369435E+01  (-0.4350153E+01)
 number of electron     156.0000000 magnetization 
 augmentation part      156.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258674.10872857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68936072
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.87808706
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35810806 eV

  energy without entropy =     -107.35810806  energy(sigma->0) =     -107.35810806


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




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time   29.5766: real time   29.6409
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.6153: real time    0.6165
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   30.1957: real time   30.2612

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.1303404E+00  (-0.1301449E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8324704 magnetization 

 Broyden mixing:
  rms(total) = 0.23280E+01    rms(broyden)= 0.23280E+01
  rms(prec ) = 0.23320E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258674.10872857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68936072
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.00842741
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48844841 eV

  energy without entropy =     -107.48844841  energy(sigma->0) =     -107.48844841


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




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0813
    SETDIJ:  cpu time    0.2193: real time    0.2196
     EDDAV:  cpu time   25.7573: real time   25.8124
       DOS:  cpu time    0.0007: real time    0.0006
    CHARGE:  cpu time    0.6079: real time    0.6090
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   26.6690: real time   26.7257

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) : 0.1858714E+01  (-0.1144225E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7739679 magnetization 

 Broyden mixing:
  rms(total) = 0.18659E+01    rms(broyden)= 0.18659E+01
  rms(prec ) = 0.18691E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4314
  4.4314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258710.13249758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33140271
  PAW double counting   =      9722.98936823    -9266.90543808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.73009446
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62973474 eV

  energy without entropy =     -105.62973474  energy(sigma->0) =     -105.62973474


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




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.0903
    SETDIJ:  cpu time    0.2211: real time    0.2215
     EDDAV:  cpu time   25.0850: real time   25.1388
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6338: real time    0.6351
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   26.0341: real time   26.0899

 eigenvalue-minimisations  :  8120
 total energy-change (2. order) : 0.2920450E+01  (-0.1180175E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4582541 magnetization 

 Broyden mixing:
  rms(total) = 0.71721E+00    rms(broyden)= 0.71721E+00
  rms(prec ) = 0.71878E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9601
  1.3619  6.5584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258795.91722378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.06756012
  PAW double counting   =     10752.44294312   -10300.29641037
  entropy T*S    EENTRO =        -0.00000014
  eigenvalues    EBANDS =     -2074.82367773
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.70928434 eV

  energy without entropy =     -102.70928419  energy(sigma->0) =     -102.70928427


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




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.0812
    SETDIJ:  cpu time    0.2204: real time    0.2207
     EDDAV:  cpu time   26.7161: real time   26.7725
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.6685: real time    0.6697
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   27.6899: real time   27.7482

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) : 0.3267243E-01  (-0.3290724E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2180132 magnetization 

 Broyden mixing:
  rms(total) = 0.49384E+00    rms(broyden)= 0.49384E+00
  rms(prec ) = 0.49515E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5204
  8.1267  1.2172  1.2172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258778.55848285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49114571
  PAW double counting   =     11408.60890030   -10958.27516539
  entropy T*S    EENTRO =        -0.00001211
  eigenvalues    EBANDS =     -2089.76052201
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67661191 eV

  energy without entropy =     -102.67659980  energy(sigma->0) =     -102.67660586


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




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0693: real time    0.0694
    SETDIJ:  cpu time    0.2380: real time    0.2384
     EDDAV:  cpu time   29.1243: real time   29.1855
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    1.6078: real time    1.6102
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   31.0476: real time   31.1116

 eigenvalue-minimisations  :  9720
 total energy-change (2. order) :-0.1551009E+00  (-0.4624411E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0893111 magnetization 

 Broyden mixing:
  rms(total) = 0.35900E+00    rms(broyden)= 0.35900E+00
  rms(prec ) = 0.36088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4475
  9.0947  1.0477  1.8238  1.8238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258772.08785731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32940107
  PAW double counting   =     11850.47704731   -11400.82673424
  entropy T*S    EENTRO =        -0.00001302
  eigenvalues    EBANDS =     -2095.54108107
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83171282 eV

  energy without entropy =     -102.83169980  energy(sigma->0) =     -102.83170631


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




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0976: real time    0.0978
    SETDIJ:  cpu time    0.2232: real time    0.2235
     EDDAV:  cpu time   25.1232: real time   25.1760
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6184: real time    0.6195
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   26.0682: real time   26.1226

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.1832164E+00  (-0.1749741E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1241355 magnetization 

 Broyden mixing:
  rms(total) = 0.25046E+00    rms(broyden)= 0.25046E+00
  rms(prec ) = 0.25181E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6783
  9.8485  4.5397  2.0339  0.9846  0.9846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258759.00481945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56850530
  PAW double counting   =     12184.45041564   -11734.30987866
  entropy T*S    EENTRO =        -0.00000055
  eigenvalues    EBANDS =     -2109.17024316
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.64849643 eV

  energy without entropy =     -102.64849587  energy(sigma->0) =     -102.64849615


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




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.2209: real time    0.2213
     EDDAV:  cpu time   25.0068: real time   25.0611
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5952: real time    0.5963
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   25.9230: real time   25.9791

 eigenvalue-minimisations  :  8136
 total energy-change (2. order) : 0.2145573E+00  (-0.8398457E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3246101 magnetization 

 Broyden mixing:
  rms(total) = 0.14583E+00    rms(broyden)= 0.14583E+00
  rms(prec ) = 0.14588E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1180
  9.8595  4.5357  2.0999  0.9736  0.9736  0.2656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258752.62077212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18999533
  PAW double counting   =     12477.36742370   -12025.74611393
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.44199650
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43393908 eV

  energy without entropy =     -102.43393908  energy(sigma->0) =     -102.43393908


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




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.0900
    SETDIJ:  cpu time    0.2227: real time    0.2231
     EDDAV:  cpu time   27.0690: real time   27.1281
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6535: real time    0.6549
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   28.0398: real time   28.1008

 eigenvalue-minimisations  :  8960
 total energy-change (2. order) :-0.8870069E-02  (-0.8665050E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3376467 magnetization 

 Broyden mixing:
  rms(total) = 0.48268E-01    rms(broyden)= 0.48267E-01
  rms(prec ) = 0.48543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7136
  9.3512  4.6832  2.0004  0.9455  0.9455  0.5348  0.5348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258753.72765316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20343758
  PAW double counting   =     12484.69279397   -12033.05178546
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.37712652
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44280915 eV

  energy without entropy =     -102.44280914  energy(sigma->0) =     -102.44280915


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




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.0836
    SETDIJ:  cpu time    0.2209: real time    0.2212
     EDDAV:  cpu time   25.8171: real time   25.8727
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6961: real time    0.6975
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   26.8217: real time   26.8791

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) : 0.4397043E-02  (-0.1000507E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3368849 magnetization 

 Broyden mixing:
  rms(total) = 0.69829E-01    rms(broyden)= 0.69829E-01
  rms(prec ) = 0.69867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6543
  9.3561  4.3723  2.3481  1.4701  1.4701  0.9127  0.9127  0.3917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.09161909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19223548
  PAW double counting   =     12420.27666017   -11968.61094649
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.02226663
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43841211 eV

  energy without entropy =     -102.43841211  energy(sigma->0) =     -102.43841211


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0775
    SETDIJ:  cpu time    0.2249: real time    0.2253
     EDDAV:  cpu time   26.4190: real time   26.4747
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7325: real time    0.7340
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   27.4591: real time   27.5168

 eigenvalue-minimisations  :  8688
 total energy-change (2. order) :-0.8455089E-04  (-0.2374436E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3248378 magnetization 

 Broyden mixing:
  rms(total) = 0.47401E-01    rms(broyden)= 0.47401E-01
  rms(prec ) = 0.47445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9989
 10.0925  6.0028  4.4113  1.5849  1.5849  1.1003  0.9592  0.8475  0.4066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.94233833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18606887
  PAW double counting   =     12416.89525924   -11965.27737497
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.11763591
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43849666 eV

  energy without entropy =     -102.43849665  energy(sigma->0) =     -102.43849666


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.0871
    SETDIJ:  cpu time    0.2312: real time    0.2315
     EDDAV:  cpu time   25.2269: real time   25.2814
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7263: real time    0.7278
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   26.2768: real time   26.3334

 eigenvalue-minimisations  :  8208
 total energy-change (2. order) : 0.6975626E-03  (-0.5946010E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3256174 magnetization 

 Broyden mixing:
  rms(total) = 0.34465E-01    rms(broyden)= 0.34465E-01
  rms(prec ) = 0.34473E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0195
  9.9035  7.7801  4.7419  1.8946  1.3282  1.3282  1.0553  0.8794  0.8794  0.4040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258751.13968814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25564903
  PAW double counting   =     12456.98664863   -12005.28533519
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.07259786
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43779910 eV

  energy without entropy =     -102.43779909  energy(sigma->0) =     -102.43779910


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.0862
    SETDIJ:  cpu time    0.2347: real time    0.2352
     EDDAV:  cpu time   27.3772: real time   27.4365
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6969: real time    0.6983
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   28.4004: real time   28.4617

 eigenvalue-minimisations  :  9128
 total energy-change (2. order) :-0.1524638E-03  (-0.1181406E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3165315 magnetization 

 Broyden mixing:
  rms(total) = 0.33967E-01    rms(broyden)= 0.33967E-01
  rms(prec ) = 0.33986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7806
  9.9419  7.7359  4.8057  1.8770  1.3143  1.3143  1.1169  0.8837  0.8837  0.4030
  0.3097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258751.15699741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25048594
  PAW double counting   =     12442.39599356   -11990.72196199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.02299611
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43795156 eV

  energy without entropy =     -102.43795156  energy(sigma->0) =     -102.43795156


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.0820
    SETDIJ:  cpu time    0.2321: real time    0.2325
     EDDAV:  cpu time   25.7030: real time   25.7582
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7380: real time    0.7395
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   26.7605: real time   26.8180

 eigenvalue-minimisations  :  8512
 total energy-change (2. order) : 0.8211424E-05  (-0.1015301E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3154506 magnetization 

 Broyden mixing:
  rms(total) = 0.33412E-01    rms(broyden)= 0.33412E-01
  rms(prec ) = 0.33430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6080
  9.8947  7.7406  4.7721  1.9178  1.3347  1.3347  1.0758  0.8802  0.8802  0.4039
  0.5306  0.5306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258751.22215085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24861094
  PAW double counting   =     12443.35194881   -11991.68357298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.95030371
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43794335 eV

  energy without entropy =     -102.43794335  energy(sigma->0) =     -102.43794335


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0904: real time    0.0906
    SETDIJ:  cpu time    0.2375: real time    0.2379
     EDDAV:  cpu time   24.3174: real time   24.3697
       DOS:  cpu time    0.0011: real time    0.0010
    CHARGE:  cpu time    0.7166: real time    0.7180
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   25.3687: real time   25.4230

 eigenvalue-minimisations  :  7816
 total energy-change (2. order) : 0.9153504E-05  (-0.1824114E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3159464 magnetization 

 Broyden mixing:
  rms(total) = 0.34176E-01    rms(broyden)= 0.34176E-01
  rms(prec ) = 0.34195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8956
  9.7198  8.7086  5.0321  4.0566  1.9899  1.9899  1.1523  1.1523  1.0540  0.8780
  0.8780  0.4043  0.6262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258751.02838604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24892864
  PAW double counting   =     12444.00795110   -11992.33697631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.14697602
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43793420 eV

  energy without entropy =     -102.43793419  energy(sigma->0) =     -102.43793420


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.1008: real time    0.1010
    SETDIJ:  cpu time    0.2370: real time    0.2375
     EDDAV:  cpu time   25.1162: real time   25.1693
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7417: real time    0.7433
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   26.2018: real time   26.2572

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.1941974E-03  (-0.3757666E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3198689 magnetization 

 Broyden mixing:
  rms(total) = 0.24532E-01    rms(broyden)= 0.24532E-01
  rms(prec ) = 0.24538E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8202
  9.7682  9.0711  5.2253  4.0043  2.3472  2.0223  1.1604  1.1604  1.1056  0.9031
  0.9031  0.4043  0.7040  0.7040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.69154981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25042360
  PAW double counting   =     12459.17261975   -12007.50352469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.48323329
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43774000 eV

  energy without entropy =     -102.43774000  energy(sigma->0) =     -102.43774000


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0938: real time    0.0940
    SETDIJ:  cpu time    0.2374: real time    0.2378
     EDDAV:  cpu time   24.3786: real time   24.4310
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.8754: real time    0.8769
    MIXING:  cpu time    0.0101: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time   25.5965: real time   25.6509

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) : 0.7957970E-06  (-0.9529203E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3214645 magnetization 

 Broyden mixing:
  rms(total) = 0.23915E-01    rms(broyden)= 0.23915E-01
  rms(prec ) = 0.23919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6844
 10.2268  8.5625  5.4486  4.2077  2.0671  2.0671  1.1388  1.1388  1.1482  0.9200
  0.9200  0.7375  0.7375  0.4043  0.5409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.64378697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25081228
  PAW double counting   =     12462.16397650   -12010.49648127
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.52978419
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773920 eV

  energy without entropy =     -102.43773920  energy(sigma->0) =     -102.43773920


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.1079: real time    0.1081
    SETDIJ:  cpu time    0.2937: real time    0.2943
     EDDAV:  cpu time   25.1043: real time   25.1576
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7096: real time    0.7113
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   26.2225: real time   26.2784

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.6887212E-05  (-0.7291550E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3219348 magnetization 

 Broyden mixing:
  rms(total) = 0.22449E-01    rms(broyden)= 0.22449E-01
  rms(prec ) = 0.22453E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5799
 10.1912  8.3447  5.7487  4.3838  1.9522  1.9522  0.9654  0.9654  1.2093  1.0372
  1.0372  0.8836  0.8836  0.4043  0.6601  0.6601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.70182414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25137377
  PAW double counting   =     12464.74419669   -12013.07642539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.47257768
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773232 eV

  energy without entropy =     -102.43773231  energy(sigma->0) =     -102.43773231


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0990: real time    0.0993
    SETDIJ:  cpu time    0.2229: real time    0.2233
     EDDAV:  cpu time   19.4389: real time   19.4805
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6954: real time    0.6969
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   20.4632: real time   20.5070

 eigenvalue-minimisations  :  5992
 total energy-change (2. order) : 0.3051702E-05  (-0.1906611E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222440 magnetization 

 Broyden mixing:
  rms(total) = 0.22174E-01    rms(broyden)= 0.22174E-01
  rms(prec ) = 0.22177E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7334
 10.2633  8.2296  6.5312  4.5940  2.9504  2.9504  1.7931  1.3350  1.3350  0.4043
  1.0204  1.0204  0.9206  0.9206  0.8385  0.6807  0.6807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.69832661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25100559
  PAW double counting   =     12465.60480208   -12013.93699619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.47573859
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43772927 eV

  energy without entropy =     -102.43772926  energy(sigma->0) =     -102.43772926


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0970: real time    0.0971
    SETDIJ:  cpu time    0.2236: real time    0.2240
     EDDAV:  cpu time   23.1331: real time   23.1825
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7477: real time    0.7491
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   24.2086: real time   24.2599

 eigenvalue-minimisations  :  7448
 total energy-change (2. order) : 0.1353369E-04  (-0.7802152E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224612 magnetization 

 Broyden mixing:
  rms(total) = 0.18728E-01    rms(broyden)= 0.18728E-01
  rms(prec ) = 0.18731E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7564
 10.4395  8.8935  6.9827  4.9161  3.3084  3.3084  1.6486  1.5497  1.1773  1.1773
  0.4043  0.9893  0.9893  0.9255  0.7905  0.7905  0.6619  0.6619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.90866694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25058125
  PAW double counting   =     12468.45019301   -12016.78252293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.26482457
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43771573 eV

  energy without entropy =     -102.43771573  energy(sigma->0) =     -102.43771573


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.0973: real time    0.0975
    SETDIJ:  cpu time    0.2215: real time    0.2218
     EDDAV:  cpu time   23.5627: real time   23.6124
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7124: real time    0.7139
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   24.6012: real time   24.6530

 eigenvalue-minimisations  :  7680
 total energy-change (2. order) : 0.3559056E-05  (-0.5649889E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3226911 magnetization 

 Broyden mixing:
  rms(total) = 0.17097E-01    rms(broyden)= 0.17097E-01
  rms(prec ) = 0.17100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6164
 10.4362  8.9786  6.3933  4.8234  3.3186  3.3186  1.6470  1.6470  1.1395  1.1395
  0.9933  0.9933  0.9322  0.8299  0.8299  0.4043  0.6643  0.6643  0.5593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.93347247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25051739
  PAW double counting   =     12470.28204150   -12018.61391370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.24040934
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43771217 eV

  energy without entropy =     -102.43771217  energy(sigma->0) =     -102.43771217


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.0980
    SETDIJ:  cpu time    0.2229: real time    0.2233
     EDDAV:  cpu time   16.4711: real time   16.5055
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   16.7928: real time   16.8279

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) :-0.3780533E-06  (-0.4365383E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3226911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    248179.10802478
  -Hartree energ DENC   =   -258750.92394216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25062914
  PAW double counting   =     12470.20055074   -12018.53250616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.24996855
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43771255 eV

  energy without entropy =     -102.43771255  energy(sigma->0) =     -102.43771255


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8715       2 -94.8962       3 -94.8143       4 -94.7948       5 -94.7190
       6 -94.7018       7 -94.6271       8 -94.6109       9 -94.5352      10 -94.5040
      11 -94.5849      12 -94.5805      13 -68.1621      14 -68.0537      15 -67.9634
      16 -67.8712      17 -67.7832      18 -67.8758
 
 
 
 E-fermi :   3.4942     XC(G=0):  -5.5817     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4898      2.00000
      2     -59.3834      2.00000
      3     -59.2928      2.00000
      4     -59.2032      2.00000
      5     -59.2007      2.00000
      6     -59.1126      2.00000
      7     -28.4176      2.00000
      8     -28.3153      2.00000
      9     -28.2241      2.00000
     10     -28.1323      2.00000
     11     -28.1279      2.00000
     12     -28.0935      2.00000
     13     -28.0935      2.00000
     14     -28.0414      2.00000
     15     -27.9901      2.00000
     16     -27.9901      2.00000
     17     -27.8989      2.00000
     18     -27.8989      2.00000
     19     -27.8073      2.00000
     20     -27.8073      2.00000
     21     -27.8071      2.00000
     22     -27.8071      2.00000
     23     -27.7196      2.00000
     24     -27.7196      2.00000
     25     -13.3614      2.00000
     26     -13.2322      2.00000
     27     -13.1358      2.00000
     28     -13.0330      2.00000
     29     -12.9635      2.00000
     30     -12.8817      2.00000
     31     -12.5093      2.00000
     32     -12.3460      2.00000
     33     -12.2233      2.00000
     34     -12.1036      2.00000
     35     -12.0945      2.00000
     36     -11.9540      2.00000
     37      -5.0511      2.00000
     38      -4.8031      2.00000
     39      -4.4985      2.00000
     40      -4.2248      2.00000
     41      -4.1345      2.00000
     42      -3.7720      2.00000
     43      -2.3805      2.00000
     44      -1.8829      2.00000
     45      -1.3465      2.00000
     46      -1.3031      2.00000
     47      -0.7226      2.00000
     48      -0.2368      2.00000
     49      -0.1072      2.00000
     50      -0.1072      2.00000
     51      -0.0293      2.00000
     52      -0.0293      2.00000
     53       0.0637      2.00000
     54       0.0637      2.00000
     55       0.1544      2.00000
     56       0.1544      2.00000
     57       0.2071      2.00000
     58       0.2071      2.00000
     59       0.2602      2.00000
     60       0.2602      2.00000
     61       0.4603      2.00000
     62       0.4603      2.00000
     63       0.5434      2.00000
     64       0.5434      2.00000
     65       0.6357      2.00000
     66       0.6357      2.00000
     67       0.7285      2.00000
     68       0.7285      2.00000
     69       0.7795      2.00000
     70       0.7795      2.00000
     71       0.8395      2.00000
     72       0.8395      2.00000
     73       1.9876      2.00000
     74       2.2755      2.00000
     75       2.4108      2.00000
     76       2.5591      2.00000
     77       2.8056      2.00000
     78       3.0081      2.00000
     79       4.8059      0.00000
     80       4.8059      0.00000
     81       4.9069      0.00000
     82       4.9070      0.00000
     83       4.9245      0.00000
     84       4.9245      0.00000
     85       4.9988      0.00000
     86       4.9994      0.00000
     87       5.0346      0.00000
     88       5.0371      0.00000
     89       5.0934      0.00000
     90       5.0955      0.00000
     91       5.1285      0.00000
     92       5.1440      0.00000
     93       5.1575      0.00000
     94       5.1715      0.00000
     95       5.2216      0.00000
     96       5.2355      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4895      2.00000
      2     -59.3831      2.00000
      3     -59.2925      2.00000
      4     -59.2029      2.00000
      5     -59.2004      2.00000
      6     -59.1123      2.00000
      7     -28.4156      2.00000
      8     -28.3133      2.00000
      9     -28.2220      2.00000
     10     -28.1302      2.00000
     11     -28.1259      2.00000
     12     -28.1017      2.00000
     13     -28.0954      2.00000
     14     -28.0394      2.00000
     15     -27.9984      2.00000
     16     -27.9920      2.00000
     17     -27.9071      2.00000
     18     -27.9008      2.00000
     19     -27.8155      2.00000
     20     -27.8153      2.00000
     21     -27.8091      2.00000
     22     -27.8090      2.00000
     23     -27.7278      2.00000
     24     -27.7214      2.00000
     25     -13.3220      2.00000
     26     -13.1930      2.00000
     27     -13.0967      2.00000
     28     -12.9942      2.00000
     29     -12.9243      2.00000
     30     -12.8429      2.00000
     31     -12.4853      2.00000
     32     -12.3229      2.00000
     33     -12.2011      2.00000
     34     -12.0822      2.00000
     35     -12.0726      2.00000
     36     -11.9333      2.00000
     37      -5.0017      2.00000
     38      -4.7549      2.00000
     39      -4.4521      2.00000
     40      -4.1760      2.00000
     41      -4.0892      2.00000
     42      -3.7262      2.00000
     43      -2.3812      2.00000
     44      -1.8864      2.00000
     45      -1.3587      2.00000
     46      -1.3146      2.00000
     47      -0.7484      2.00000
     48      -0.3254      2.00000
     49      -0.2840      2.00000
     50      -0.2431      2.00000
     51      -0.1519      2.00000
     52      -0.1076      2.00000
     53      -0.0612      2.00000
     54      -0.0271      2.00000
     55      -0.0072      2.00000
     56       0.0468      2.00000
     57       0.0649      2.00000
     58       0.1556      2.00000
     59       0.2102      2.00000
     60       0.2632      2.00000
     61       0.2984      2.00000
     62       0.3777      2.00000
     63       0.3862      2.00000
     64       0.4633      2.00000
     65       0.4779      2.00000
     66       0.5554      2.00000
     67       0.5703      2.00000
     68       0.6185      2.00000
     69       0.6486      2.00000
     70       0.6820      2.00000
     71       0.6980      2.00000
     72       0.7600      2.00000
     73       2.0141      2.00000
     74       2.2917      2.00000
     75       2.4316      2.00000
     76       2.5574      2.00000
     77       2.7867      2.00000
     78       2.9807      2.00000
     79       4.6853      0.00000
     80       4.7926      0.00000
     81       4.8104      0.00000
     82       4.8912      0.00000
     83       4.9003      0.00000
     84       4.9103      0.00000
     85       4.9535      0.00000
     86       4.9907      0.00000
     87       4.9919      0.00000
     88       5.0034      0.00000
     89       5.0179      0.00000
     90       5.0658      0.00000
     91       5.0892      0.00000
     92       5.0932      0.00000
     93       5.1235      0.00000
     94       5.1430      0.00000
     95       5.1896      0.00000
     96       5.2079      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4886      2.00000
      2     -59.3823      2.00000
      3     -59.2917      2.00000
      4     -59.2020      2.00000
      5     -59.1996      2.00000
      6     -59.1114      2.00000
      7     -28.4096      2.00000
      8     -28.3073      2.00000
      9     -28.2160      2.00000
     10     -28.1250      2.00000
     11     -28.1242      2.00000
     12     -28.1199      2.00000
     13     -28.1005      2.00000
     14     -28.0334      2.00000
     15     -28.0217      2.00000
     16     -27.9971      2.00000
     17     -27.9305      2.00000
     18     -27.9059      2.00000
     19     -27.8387      2.00000
     20     -27.8387      2.00000
     21     -27.8142      2.00000
     22     -27.8141      2.00000
     23     -27.7512      2.00000
     24     -27.7266      2.00000
     25     -13.2061      2.00000
     26     -13.0777      2.00000
     27     -12.9818      2.00000
     28     -12.8799      2.00000
     29     -12.8091      2.00000
     30     -12.7291      2.00000
     31     -12.4145      2.00000
     32     -12.2548      2.00000
     33     -12.1360      2.00000
     34     -12.0191      2.00000
     35     -12.0080      2.00000
     36     -11.8724      2.00000
     37      -4.8571      2.00000
     38      -4.6141      2.00000
     39      -4.3172      2.00000
     40      -4.0337      2.00000
     41      -3.9583      2.00000
     42      -3.5944      2.00000
     43      -2.3876      2.00000
     44      -1.9033      2.00000
     45      -1.4029      2.00000
     46      -1.3609      2.00000
     47      -0.8901      2.00000
     48      -0.8467      2.00000
     49      -0.7929      2.00000
     50      -0.7049      2.00000
     51      -0.6119      2.00000
     52      -0.5568      2.00000
     53      -0.5018      2.00000
     54      -0.4667      2.00000
     55      -0.1183      2.00000
     56      -0.1159      2.00000
     57      -0.0267      2.00000
     58      -0.0139      2.00000
     59       0.0597      2.00000
     60       0.0797      2.00000
     61       0.1452      2.00000
     62       0.1685      2.00000
     63       0.1707      2.00000
     64       0.1931      2.00000
     65       0.2149      2.00000
     66       0.2479      2.00000
     67       0.2691      2.00000
     68       0.2701      2.00000
     69       0.3491      2.00000
     70       0.4409      2.00000
     71       0.4818      2.00000
     72       0.5492      2.00000
     73       2.0727      2.00000
     74       2.3170      2.00000
     75       2.4657      2.00000
     76       2.5238      2.00000
     77       2.6969      2.00000
     78       2.8640      2.00000
     79       4.3638      0.00000
     80       4.5386      0.00000
     81       4.6020      0.00000
     82       4.6496      0.00000
     83       4.7359      0.00000
     84       4.7699      0.00000
     85       4.8642      0.00000
     86       4.8858      0.00000
     87       4.8973      0.00000
     88       4.9804      0.00000
     89       5.0059      0.00000
     90       5.0783      0.00000
     91       5.0979      0.00000
     92       5.1184      0.00000
     93       5.1197      0.00000
     94       5.1826      0.00000
     95       5.2138      0.00000
     96       5.2526      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4873      2.00000
      2     -59.3810      2.00000
      3     -59.2903      2.00000
      4     -59.2007      2.00000
      5     -59.1983      2.00000
      6     -59.1101      2.00000
      7     -28.4005      2.00000
      8     -28.2981      2.00000
      9     -28.2068      2.00000
     10     -28.1603      2.00000
     11     -28.1150      2.00000
     12     -28.1108      2.00000
     13     -28.1083      2.00000
     14     -28.0572      2.00000
     15     -28.0242      2.00000
     16     -28.0049      2.00000
     17     -27.9659      2.00000
     18     -27.9137      2.00000
     19     -27.8741      2.00000
     20     -27.8740      2.00000
     21     -27.8220      2.00000
     22     -27.8219      2.00000
     23     -27.7866      2.00000
     24     -27.7344      2.00000
     25     -13.0204      2.00000
     26     -12.8934      2.00000
     27     -12.7983      2.00000
     28     -12.6976      2.00000
     29     -12.6251      2.00000
     30     -12.5479      2.00000
     31     -12.3009      2.00000
     32     -12.1461      2.00000
     33     -12.0321      2.00000
     34     -11.9185      2.00000
     35     -11.9049      2.00000
     36     -11.7755      2.00000
     37      -4.6292      2.00000
     38      -4.3932      2.00000
     39      -4.1077      2.00000
     40      -3.8109      2.00000
     41      -3.7581      2.00000
     42      -3.3949      2.00000
     43      -2.4170      2.00000
     44      -1.9644      2.00000
     45      -1.6216      2.00000
     46      -1.5342      2.00000
     47      -1.5191      2.00000
     48      -1.4881      2.00000
     49      -1.4135      2.00000
     50      -1.3379      2.00000
     51      -1.2779      2.00000
     52      -1.2181      2.00000
     53      -1.1406      2.00000
     54      -0.9288      2.00000
     55      -0.6418      2.00000
     56      -0.4996      2.00000
     57      -0.3836      2.00000
     58      -0.3416      2.00000
     59      -0.2754      2.00000
     60      -0.1952      2.00000
     61      -0.1318      2.00000
     62      -0.0906      2.00000
     63      -0.0798      2.00000
     64       0.0035      2.00000
     65       0.0111      2.00000
     66       0.0936      2.00000
     67       0.1060      2.00000
     68       0.1880      2.00000
     69       0.1974      2.00000
     70       0.2142      2.00000
     71       0.2680      2.00000
     72       0.2912      2.00000
     73       2.0975      2.00000
     74       2.2819      2.00000
     75       2.4038      2.00000
     76       2.4421      2.00000
     77       2.5142      2.00000
     78       2.6469      2.00000
     79       4.0436      0.00000
     80       4.2416      0.00000
     81       4.3235      0.00000
     82       4.3920      0.00000
     83       4.5759      0.00000
     84       4.7885      0.00000
     85       4.7957      0.00000
     86       4.9146      0.00000
     87       4.9366      0.00000
     88       5.0102      0.00000
     89       5.0913      0.00000
     90       5.1088      0.00000
     91       5.1340      0.00000
     92       5.1453      0.00000
     93       5.1801      0.00000
     94       5.2426      0.00000
     95       5.2598      0.00000
     96       5.3586      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4857      2.00000
      2     -59.3793      2.00000
      3     -59.2887      2.00000
      4     -59.1991      2.00000
      5     -59.1966      2.00000
      6     -59.1085      2.00000
      7     -28.3893      2.00000
      8     -28.2867      2.00000
      9     -28.2031      2.00000
     10     -28.1955      2.00000
     11     -28.1178      2.00000
     12     -28.1037      2.00000
     13     -28.1002      2.00000
     14     -28.0996      2.00000
     15     -28.0144      2.00000
     16     -28.0129      2.00000
     17     -28.0088      2.00000
     18     -27.9232      2.00000
     19     -27.9171      2.00000
     20     -27.9168      2.00000
     21     -27.8315      2.00000
     22     -27.8314      2.00000
     23     -27.8295      2.00000
     24     -27.7439      2.00000
     25     -12.7770      2.00000
     26     -12.6522      2.00000
     27     -12.5586      2.00000
     28     -12.4600      2.00000
     29     -12.3848      2.00000
     30     -12.3131      2.00000
     31     -12.1511      2.00000
     32     -12.0044      2.00000
     33     -11.8968      2.00000
     34     -11.7876      2.00000
     35     -11.7705      2.00000
     36     -11.6500      2.00000
     37      -4.3415      2.00000
     38      -4.1173      2.00000
     39      -3.8524      2.00000
     40      -3.5341      2.00000
     41      -3.5239      2.00000
     42      -3.1735      2.00000
     43      -2.5312      2.00000
     44      -2.3852      2.00000
     45      -2.3113      2.00000
     46      -2.2185      2.00000
     47      -2.1140      2.00000
     48      -2.0917      2.00000
     49      -2.0473      2.00000
     50      -1.9817      2.00000
     51      -1.8471      2.00000
     52      -1.8169      2.00000
     53      -1.7100      2.00000
     54      -1.5475      2.00000
     55      -1.1239      2.00000
     56      -0.9363      2.00000
     57      -0.7726      2.00000
     58      -0.7568      2.00000
     59      -0.5602      2.00000
     60      -0.4762      2.00000
     61      -0.3699      2.00000
     62      -0.3061      2.00000
     63      -0.2840      2.00000
     64      -0.1969      2.00000
     65      -0.1325      2.00000
     66      -0.1196      2.00000
     67      -0.0704      2.00000
     68      -0.0234      2.00000
     69       0.0635      2.00000
     70       0.1568      2.00000
     71       0.1906      2.00000
     72       0.2687      2.00000
     73       1.9874      2.00000
     74       2.1016      2.00000
     75       2.1946      2.00000
     76       2.2876      2.00000
     77       2.2960      2.00000
     78       2.3946      2.00000
     79       3.9160      0.00000
     80       4.1294      0.00000
     81       4.2723      0.00000
     82       4.3299      0.00000
     83       4.5682      0.00000
     84       4.8194      0.00000
     85       4.9202      0.00000
     86       5.0165      0.00000
     87       5.0367      0.00000
     88       5.1314      0.00000
     89       5.2104      0.00000
     90       5.2275      0.00000
     91       5.2288      0.00000
     92       5.2652      0.00000
     93       5.3111      0.00000
     94       5.3601      0.00000
     95       5.4022      0.00000
     96       5.5199      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4840      2.00000
      2     -59.3776      2.00000
      3     -59.2870      2.00000
      4     -59.1973      2.00000
      5     -59.1949      2.00000
      6     -59.1067      2.00000
      7     -28.3773      2.00000
      8     -28.2747      2.00000
      9     -28.2482      2.00000
     10     -28.1835      2.00000
     11     -28.1455      2.00000
     12     -28.1279      2.00000
     13     -28.0916      2.00000
     14     -28.0876      2.00000
     15     -28.0541      2.00000
     16     -28.0246      2.00000
     17     -28.0008      2.00000
     18     -27.9624      2.00000
     19     -27.9619      2.00000
     20     -27.9333      2.00000
     21     -27.8748      2.00000
     22     -27.8416      2.00000
     23     -27.8415      2.00000
     24     -27.7540      2.00000
     25     -12.4941      2.00000
     26     -12.3731      2.00000
     27     -12.2817      2.00000
     28     -12.1866      2.00000
     29     -12.1072      2.00000
     30     -12.0479      2.00000
     31     -11.9738      2.00000
     32     -11.8418      2.00000
     33     -11.7418      2.00000
     34     -11.6377      2.00000
     35     -11.6166      2.00000
     36     -11.5072      2.00000
     37      -4.0481      2.00000
     38      -3.8455      2.00000
     39      -3.6273      2.00000
     40      -3.3924      2.00000
     41      -3.2825      2.00000
     42      -3.1925      2.00000
     43      -3.0819      2.00000
     44      -2.9704      2.00000
     45      -2.8951      2.00000
     46      -2.8363      2.00000
     47      -2.7409      2.00000
     48      -2.7271      2.00000
     49      -2.6001      2.00000
     50      -2.4887      2.00000
     51      -2.3976      2.00000
     52      -2.3250      2.00000
     53      -2.2923      2.00000
     54      -2.1653      2.00000
     55      -1.4310      2.00000
     56      -1.1940      2.00000
     57      -0.9475      2.00000
     58      -0.9342      2.00000
     59      -0.7649      2.00000
     60      -0.6812      2.00000
     61      -0.6567      2.00000
     62      -0.5684      2.00000
     63      -0.4745      2.00000
     64      -0.4333      2.00000
     65      -0.4093      2.00000
     66      -0.3450      2.00000
     67      -0.1988      2.00000
     68      -0.0817      2.00000
     69       0.0118      2.00000
     70       0.1114      2.00000
     71       0.1492      2.00000
     72       0.2351      2.00000
     73       1.7653      2.00000
     74       1.8631      2.00000
     75       1.9563      2.00000
     76       2.0481      2.00000
     77       2.0737      2.00000
     78       2.1549      2.00000
     79       4.0470      0.00000
     80       4.2573      0.00000
     81       4.4498      0.00000
     82       4.4589      0.00000
     83       4.6832      0.00000
     84       4.9188      0.00000
     85       5.1100      0.00000
     86       5.1622      0.00000
     87       5.2725      0.00000
     88       5.3162      0.00000
     89       5.3623      0.00000
     90       5.3655      0.00000
     91       5.4297      0.00000
     92       5.4603      0.00000
     93       5.4989      0.00000
     94       5.5288      0.00000
     95       5.5868      0.00000
     96       5.6545      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4824      2.00000
      2     -59.3760      2.00000
      3     -59.2854      2.00000
      4     -59.1957      2.00000
      5     -59.1933      2.00000
      6     -59.1051      2.00000
      7     -28.3660      2.00000
      8     -28.2903      2.00000
      9     -28.2633      2.00000
     10     -28.1877      2.00000
     11     -28.1722      2.00000
     12     -28.1373      2.00000
     13     -28.0963      2.00000
     14     -28.0803      2.00000
     15     -28.0764      2.00000
     16     -28.0341      2.00000
     17     -28.0045      2.00000
     18     -28.0039      2.00000
     19     -27.9895      2.00000
     20     -27.9428      2.00000
     21     -27.9170      2.00000
     22     -27.8511      2.00000
     23     -27.8510      2.00000
     24     -27.7635      2.00000
     25     -12.1985      2.00000
     26     -12.0832      2.00000
     27     -11.9951      2.00000
     28     -11.9064      2.00000
     29     -11.8201      2.00000
     30     -11.8108      2.00000
     31     -11.7577      2.00000
     32     -11.6739      2.00000
     33     -11.5828      2.00000
     34     -11.4849      2.00000
     35     -11.4595      2.00000
     36     -11.3634      2.00000
     37      -4.0116      2.00000
     38      -3.9334      2.00000
     39      -3.8512      2.00000
     40      -3.7523      2.00000
     41      -3.5927      2.00000
     42      -3.5846      2.00000
     43      -3.4791      2.00000
     44      -3.3833      2.00000
     45      -3.2861      2.00000
     46      -3.1908      2.00000
     47      -3.1342      2.00000
     48      -2.9259      2.00000
     49      -2.8698      2.00000
     50      -2.8281      2.00000
     51      -2.8146      2.00000
     52      -2.7226      2.00000
     53      -2.6020      2.00000
     54      -2.4470      2.00000
     55      -1.5404      2.00000
     56      -1.2744      2.00000
     57      -1.0122      2.00000
     58      -1.0102      2.00000
     59      -0.9840      2.00000
     60      -0.9005      2.00000
     61      -0.8115      2.00000
     62      -0.7674      2.00000
     63      -0.7164      2.00000
     64      -0.6537      2.00000
     65      -0.5857      2.00000
     66      -0.5451      2.00000
     67      -0.2690      2.00000
     68      -0.1415      2.00000
     69      -0.0449      2.00000
     70       0.0583      2.00000
     71       0.0956      2.00000
     72       0.1894      2.00000
     73       1.5751      2.00000
     74       1.6727      2.00000
     75       1.7658      2.00000
     76       1.8572      2.00000
     77       1.8830      2.00000
     78       1.9638      2.00000
     79       4.3248      0.00000
     80       4.5116      0.00000
     81       4.6752      0.00000
     82       4.7363      0.00000
     83       4.8383      0.00000
     84       5.0305      0.00000
     85       5.1809      0.00000
     86       5.3693      0.00000
     87       5.4848      0.00000
     88       5.4885      0.00000
     89       5.5054      0.00000
     90       5.5918      0.00000
     91       5.6071      0.00000
     92       5.6985      0.00000
     93       5.7117      0.00000
     94       5.7905      0.00000
     95       5.8326      0.00000
     96       5.9101      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4810      2.00000
      2     -59.3746      2.00000
      3     -59.2840      2.00000
      4     -59.1944      2.00000
      5     -59.1920      2.00000
      6     -59.1038      2.00000
      7     -28.3568      2.00000
      8     -28.3241      2.00000
      9     -28.2541      2.00000
     10     -28.2216      2.00000
     11     -28.1629      2.00000
     12     -28.1450      2.00000
     13     -28.1302      2.00000
     14     -28.0710      2.00000
     15     -28.0672      2.00000
     16     -28.0418      2.00000
     17     -28.0385      2.00000
     18     -28.0377      2.00000
     19     -27.9803      2.00000
     20     -27.9509      2.00000
     21     -27.9505      2.00000
     22     -27.8587      2.00000
     23     -27.8587      2.00000
     24     -27.7712      2.00000
     25     -11.9277      2.00000
     26     -11.8204      2.00000
     27     -11.7377      2.00000
     28     -11.6694      2.00000
     29     -11.6227      2.00000
     30     -11.5612      2.00000
     31     -11.5555      2.00000
     32     -11.5027      2.00000
     33     -11.4368      2.00000
     34     -11.3494      2.00000
     35     -11.3206      2.00000
     36     -11.2386      2.00000
     37      -4.4858      2.00000
     38      -4.4024      2.00000
     39      -4.3146      2.00000
     40      -4.2194      2.00000
     41      -4.1048      2.00000
     42      -4.0722      2.00000
     43      -3.7577      2.00000
     44      -3.6794      2.00000
     45      -3.5934      2.00000
     46      -3.4970      2.00000
     47      -3.3233      2.00000
     48      -3.2950      2.00000
     49      -3.0885      2.00000
     50      -2.8940      2.00000
     51      -2.7218      2.00000
     52      -2.5937      2.00000
     53      -2.5401      2.00000
     54      -2.3211      2.00000
     55      -1.5414      2.00000
     56      -1.2842      2.00000
     57      -1.1947      2.00000
     58      -1.0840      2.00000
     59      -1.0483      2.00000
     60      -0.9946      2.00000
     61      -0.9892      2.00000
     62      -0.8989      2.00000
     63      -0.8409      2.00000
     64      -0.8372      2.00000
     65      -0.7675      2.00000
     66      -0.6422      2.00000
     67      -0.3328      2.00000
     68      -0.1986      2.00000
     69      -0.0987      2.00000
     70       0.0073      2.00000
     71       0.0431      2.00000
     72       0.1433      2.00000
     73       1.4723      2.00000
     74       1.5712      2.00000
     75       1.6643      2.00000
     76       1.7560      2.00000
     77       1.7825      2.00000
     78       1.8644      2.00000
     79       4.5433      0.00000
     80       4.6910      0.00000
     81       4.8050      0.00000
     82       4.9296      0.00000
     83       4.9685      0.00000
     84       5.1405      0.00000
     85       5.2070      0.00000
     86       5.4115      0.00000
     87       5.5155      0.00000
     88       5.5476      0.00000
     89       5.6204      0.00000
     90       5.7331      0.00000
     91       5.8939      0.00000
     92       5.9867      0.00000
     93       6.0753      0.00000
     94       6.1625      0.00000
     95       6.2157      0.00000
     96       6.2686      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4802      2.00000
      2     -59.3738      2.00000
      3     -59.2832      2.00000
      4     -59.1935      2.00000
      5     -59.1911      2.00000
      6     -59.1029      2.00000
      7     -28.3508      2.00000
      8     -28.3460      2.00000
      9     -28.2480      2.00000
     10     -28.2437      2.00000
     11     -28.1568      2.00000
     12     -28.1522      2.00000
     13     -28.1501      2.00000
     14     -28.0650      2.00000
     15     -28.0612      2.00000
     16     -28.0605      2.00000
     17     -28.0596      2.00000
     18     -28.0468      2.00000
     19     -27.9742      2.00000
     20     -27.9729      2.00000
     21     -27.9556      2.00000
     22     -27.8638      2.00000
     23     -27.8638      2.00000
     24     -27.7763      2.00000
     25     -11.7300      2.00000
     26     -11.6316      2.00000
     27     -11.5643      2.00000
     28     -11.5247      2.00000
     29     -11.4708      2.00000
     30     -11.4336      2.00000
     31     -11.3765      2.00000
     32     -11.3736      2.00000
     33     -11.3151      2.00000
     34     -11.2520      2.00000
     35     -11.2238      2.00000
     36     -11.1534      2.00000
     37      -4.8386      2.00000
     38      -4.7498      2.00000
     39      -4.6623      2.00000
     40      -4.5667      2.00000
     41      -4.4614      2.00000
     42      -4.4216      2.00000
     43      -4.0298      2.00000
     44      -3.9404      2.00000
     45      -3.8536      2.00000
     46      -3.7526      2.00000
     47      -3.6198      2.00000
     48      -3.5751      2.00000
     49      -2.9122      2.00000
     50      -2.7483      2.00000
     51      -2.6076      2.00000
     52      -2.4495      2.00000
     53      -2.4388      2.00000
     54      -2.2376      2.00000
     55      -1.5107      2.00000
     56      -1.3088      2.00000
     57      -1.2762      2.00000
     58      -1.1975      2.00000
     59      -1.1079      2.00000
     60      -1.0729      2.00000
     61      -1.0118      2.00000
     62      -0.9826      2.00000
     63      -0.9507      2.00000
     64      -0.8970      2.00000
     65      -0.8802      2.00000
     66      -0.7134      2.00000
     67      -0.3772      2.00000
     68      -0.2393      2.00000
     69      -0.1371      2.00000
     70      -0.0293      2.00000
     71       0.0053      2.00000
     72       0.1095      2.00000
     73       1.4472      2.00000
     74       1.5422      2.00000
     75       1.6354      2.00000
     76       1.7273      2.00000
     77       1.7617      2.00000
     78       1.8394      2.00000
     79       4.5389      0.00000
     80       4.6828      0.00000
     81       4.7981      0.00000
     82       4.9308      0.00000
     83       5.0317      0.00000
     84       5.2019      0.00000
     85       5.2133      0.00000
     86       5.4931      0.00000
     87       5.5525      0.00000
     88       5.5808      0.00000
     89       5.6757      0.00000
     90       5.7927      0.00000
     91       6.1979      0.00000
     92       6.2875      0.00000
     93       6.3049      0.00000
     94       6.3952      0.00000
     95       6.4915      0.00000
     96       6.5426      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3735      2.00000
      3     -59.2829      2.00000
      4     -59.1932      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3537      2.00000
      8     -28.3487      2.00000
      9     -28.2513      2.00000
     10     -28.2459      2.00000
     11     -28.1599      2.00000
     12     -28.1548      2.00000
     13     -28.1518      2.00000
     14     -28.0682      2.00000
     15     -28.0672      2.00000
     16     -28.0629      2.00000
     17     -28.0591      2.00000
     18     -28.0486      2.00000
     19     -27.9806      2.00000
     20     -27.9721      2.00000
     21     -27.9573      2.00000
     22     -27.8656      2.00000
     23     -27.8656      2.00000
     24     -27.7780      2.00000
     25     -11.6556      2.00000
     26     -11.5620      2.00000
     27     -11.5104      2.00000
     28     -11.4671      2.00000
     29     -11.4267      2.00000
     30     -11.3763      2.00000
     31     -11.3326      2.00000
     32     -11.3089      2.00000
     33     -11.2672      2.00000
     34     -11.2140      2.00000
     35     -11.1889      2.00000
     36     -11.1229      2.00000
     37      -4.9630      2.00000
     38      -4.8744      2.00000
     39      -4.7868      2.00000
     40      -4.6914      2.00000
     41      -4.5876      2.00000
     42      -4.5470      2.00000
     43      -4.1288      2.00000
     44      -4.0367      2.00000
     45      -3.9491      2.00000
     46      -3.8472      2.00000
     47      -3.7229      2.00000
     48      -3.6748      2.00000
     49      -2.8338      2.00000
     50      -2.6847      2.00000
     51      -2.5607      2.00000
     52      -2.4190      2.00000
     53      -2.3853      2.00000
     54      -2.2130      2.00000
     55      -1.4940      2.00000
     56      -1.3473      2.00000
     57      -1.2710      2.00000
     58      -1.2358      2.00000
     59      -1.1462      2.00000
     60      -1.0826      2.00000
     61      -1.0500      2.00000
     62      -0.9890      2.00000
     63      -0.9789      2.00000
     64      -0.9193      2.00000
     65      -0.9183      2.00000
     66      -0.7403      2.00000
     67      -0.3931      2.00000
     68      -0.2540      2.00000
     69      -0.1509      2.00000
     70      -0.0425      2.00000
     71      -0.0084      2.00000
     72       0.0972      2.00000
     73       1.4510      2.00000
     74       1.5404      2.00000
     75       1.6338      2.00000
     76       1.7253      2.00000
     77       1.7658      2.00000
     78       1.8385      2.00000
     79       4.4964      0.00000
     80       4.6511      0.00000
     81       4.7741      0.00000
     82       4.9091      0.00000
     83       5.0212      0.00000
     84       5.1997      0.00000
     85       5.2146      0.00000
     86       5.5379      0.00000
     87       5.5454      0.00000
     88       5.6195      0.00000
     89       5.7131      0.00000
     90       5.8266      0.00000
     91       6.2445      0.00000
     92       6.3885      0.00000
     93       6.4100      0.00000
     94       6.4905      0.00000
     95       6.5704      0.00000
     96       6.6524      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4889      2.00000
      2     -59.3826      2.00000
      3     -59.2919      2.00000
      4     -59.2023      2.00000
      5     -59.1999      2.00000
      6     -59.1117      2.00000
      7     -28.4116      2.00000
      8     -28.3092      2.00000
      9     -28.2180      2.00000
     10     -28.1262      2.00000
     11     -28.1219      2.00000
     12     -28.1172      2.00000
     13     -28.0989      2.00000
     14     -28.0353      2.00000
     15     -28.0139      2.00000
     16     -27.9956      2.00000
     17     -27.9227      2.00000
     18     -27.9043      2.00000
     19     -27.8310      2.00000
     20     -27.8309      2.00000
     21     -27.8127      2.00000
     22     -27.8125      2.00000
     23     -27.7434      2.00000
     24     -27.7250      2.00000
     25     -13.2444      2.00000
     26     -13.1158      2.00000
     27     -13.0197      2.00000
     28     -12.9176      2.00000
     29     -12.8471      2.00000
     30     -12.7666      2.00000
     31     -12.4379      2.00000
     32     -12.2773      2.00000
     33     -12.1575      2.00000
     34     -12.0399      2.00000
     35     -12.0293      2.00000
     36     -11.8925      2.00000
     37      -4.9047      2.00000
     38      -4.6603      2.00000
     39      -4.3614      2.00000
     40      -4.0804      2.00000
     41      -4.0011      2.00000
     42      -3.6374      2.00000
     43      -2.3844      2.00000
     44      -1.8960      2.00000
     45      -1.3859      2.00000
     46      -1.3421      2.00000
     47      -0.8102      2.00000
     48      -0.6992      2.00000
     49      -0.6201      2.00000
     50      -0.5289      2.00000
     51      -0.4374      2.00000
     52      -0.3876      2.00000
     53      -0.3804      2.00000
     54      -0.3269      2.00000
     55      -0.1168      2.00000
     56      -0.0416      2.00000
     57       0.0057      2.00000
     58       0.0570      2.00000
     59       0.0937      2.00000
     60       0.1457      2.00000
     61       0.1866      2.00000
     62       0.2060      2.00000
     63       0.2442      2.00000
     64       0.2465      2.00000
     65       0.2917      2.00000
     66       0.3219      2.00000
     67       0.3289      2.00000
     68       0.3842      2.00000
     69       0.4222      2.00000
     70       0.5139      2.00000
     71       0.5522      2.00000
     72       0.6159      2.00000
     73       2.0581      2.00000
     74       2.3140      2.00000
     75       2.4603      2.00000
     76       2.5412      2.00000
     77       2.7332      2.00000
     78       2.9091      2.00000
     79       4.4635      0.00000
     80       4.6233      0.00000
     81       4.7031      0.00000
     82       4.7238      0.00000
     83       4.7760      0.00000
     84       4.8001      0.00000
     85       4.8581      0.00000
     86       4.8932      0.00000
     87       4.9291      0.00000
     88       4.9574      0.00000
     89       5.0224      0.00000
     90       5.0499      0.00000
     91       5.1094      0.00000
     92       5.1171      0.00000
     93       5.1309      0.00000
     94       5.1530      0.00000
     95       5.1979      0.00000
     96       5.2080      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4878      2.00000
      2     -59.3815      2.00000
      3     -59.2908      2.00000
      4     -59.2012      2.00000
      5     -59.1988      2.00000
      6     -59.1106      2.00000
      7     -28.4040      2.00000
      8     -28.3016      2.00000
      9     -28.2104      2.00000
     10     -28.1460      2.00000
     11     -28.1186      2.00000
     12     -28.1144      2.00000
     13     -28.1059      2.00000
     14     -28.0428      2.00000
     15     -28.0278      2.00000
     16     -28.0026      2.00000
     17     -27.9515      2.00000
     18     -27.9113      2.00000
     19     -27.8598      2.00000
     20     -27.8597      2.00000
     21     -27.8197      2.00000
     22     -27.8195      2.00000
     23     -27.7722      2.00000
     24     -27.7320      2.00000
     25     -13.0935      2.00000
     26     -12.9659      2.00000
     27     -12.8705      2.00000
     28     -12.7693      2.00000
     29     -12.6974      2.00000
     30     -12.6190      2.00000
     31     -12.3456      2.00000
     32     -12.1888      2.00000
     33     -12.0729      2.00000
     34     -11.9581      2.00000
     35     -11.9454      2.00000
     36     -11.8136      2.00000
     37      -4.7180      2.00000
     38      -4.4791      2.00000
     39      -4.1886      2.00000
     40      -3.8973      2.00000
     41      -3.8347      2.00000
     42      -3.4707      2.00000
     43      -2.3990      2.00000
     44      -1.9287      2.00000
     45      -1.4571      2.00000
     46      -1.4300      2.00000
     47      -1.3165      2.00000
     48      -1.2317      2.00000
     49      -1.1423      2.00000
     50      -1.0637      2.00000
     51      -0.9936      2.00000
     52      -0.9624      2.00000
     53      -0.9388      2.00000
     54      -0.6968      2.00000
     55      -0.4741      2.00000
     56      -0.3758      2.00000
     57      -0.2773      2.00000
     58      -0.1862      2.00000
     59      -0.1717      2.00000
     60      -0.1474      2.00000
     61      -0.0971      2.00000
     62      -0.0595      2.00000
     63       0.0088      2.00000
     64       0.0353      2.00000
     65       0.0990      2.00000
     66       0.1261      2.00000
     67       0.1824      2.00000
     68       0.1952      2.00000
     69       0.2380      2.00000
     70       0.2926      2.00000
     71       0.3070      2.00000
     72       0.3796      2.00000
     73       2.1113      2.00000
     74       2.3215      2.00000
     75       2.4741      2.00000
     76       2.4757      2.00000
     77       2.6032      2.00000
     78       2.7487      2.00000
     79       4.1423      0.00000
     80       4.3315      0.00000
     81       4.4027      0.00000
     82       4.4579      0.00000
     83       4.5901      0.00000
     84       4.7555      0.00000
     85       4.7668      0.00000
     86       4.8551      0.00000
     87       4.9471      0.00000
     88       4.9948      0.00000
     89       5.0446      0.00000
     90       5.0911      0.00000
     91       5.1009      0.00000
     92       5.1168      0.00000
     93       5.1459      0.00000
     94       5.1734      0.00000
     95       5.2247      0.00000
     96       5.3139      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4864      2.00000
      2     -59.3800      2.00000
      3     -59.2894      2.00000
      4     -59.1997      2.00000
      5     -59.1973      2.00000
      6     -59.1091      2.00000
      7     -28.3938      2.00000
      8     -28.2914      2.00000
      9     -28.2001      2.00000
     10     -28.1843      2.00000
     11     -28.1152      2.00000
     12     -28.1083      2.00000
     13     -28.1042      2.00000
     14     -28.0813      2.00000
     15     -28.0175      2.00000
     16     -28.0119      2.00000
     17     -27.9900      2.00000
     18     -27.9207      2.00000
     19     -27.8983      2.00000
     20     -27.8980      2.00000
     21     -27.8290      2.00000
     22     -27.8289      2.00000
     23     -27.8107      2.00000
     24     -27.7414      2.00000
     25     -12.8787      2.00000
     26     -12.7529      2.00000
     27     -12.6586      2.00000
     28     -12.5591      2.00000
     29     -12.4850      2.00000
     30     -12.4107      2.00000
     31     -12.2137      2.00000
     32     -12.0634      2.00000
     33     -11.9531      2.00000
     34     -11.8421      2.00000
     35     -11.8264      2.00000
     36     -11.7021      2.00000
     37      -4.4584      2.00000
     38      -4.2286      2.00000
     39      -3.9536      2.00000
     40      -3.6450      2.00000
     41      -3.6136      2.00000
     42      -3.2536      2.00000
     43      -2.4546      2.00000
     44      -2.0790      2.00000
     45      -2.0343      2.00000
     46      -1.9339      2.00000
     47      -1.8650      2.00000
     48      -1.7867      2.00000
     49      -1.7161      2.00000
     50      -1.6585      2.00000
     51      -1.6408      2.00000
     52      -1.6171      2.00000
     53      -1.4249      2.00000
     54      -1.2478      2.00000
     55      -0.9805      2.00000
     56      -0.8331      2.00000
     57      -0.7104      2.00000
     58      -0.6744      2.00000
     59      -0.6033      2.00000
     60      -0.4410      2.00000
     61      -0.3077      2.00000
     62      -0.2207      2.00000
     63      -0.1765      2.00000
     64      -0.1126      2.00000
     65      -0.0783      2.00000
     66      -0.0232      2.00000
     67       0.0120      2.00000
     68       0.0160      2.00000
     69       0.0731      2.00000
     70       0.1323      2.00000
     71       0.1386      2.00000
     72       0.2043      2.00000
     73       2.0947      2.00000
     74       2.2323      2.00000
     75       2.3271      2.00000
     76       2.4110      2.00000
     77       2.4228      2.00000
     78       2.5352      2.00000
     79       3.9013      0.00000
     80       4.1089      0.00000
     81       4.2295      0.00000
     82       4.2890      0.00000
     83       4.4952      0.00000
     84       4.7041      0.00000
     85       4.8401      0.00000
     86       4.9230      0.00000
     87       5.0163      0.00000
     88       5.0936      0.00000
     89       5.1481      0.00000
     90       5.1780      0.00000
     91       5.1852      0.00000
     92       5.2040      0.00000
     93       5.2391      0.00000
     94       5.2789      0.00000
     95       5.3619      0.00000
     96       5.4627      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4847      2.00000
      2     -59.3783      2.00000
      3     -59.2877      2.00000
      4     -59.1980      2.00000
      5     -59.1956      2.00000
      6     -59.1074      2.00000
      7     -28.3822      2.00000
      8     -28.2797      2.00000
      9     -28.2275      2.00000
     10     -28.1885      2.00000
     11     -28.1258      2.00000
     12     -28.1247      2.00000
     13     -28.0966      2.00000
     14     -28.0926      2.00000
     15     -28.0334      2.00000
     16     -28.0225      2.00000
     17     -28.0058      2.00000
     18     -27.9416      2.00000
     19     -27.9412      2.00000
     20     -27.9313      2.00000
     21     -27.8541      2.00000
     22     -27.8396      2.00000
     23     -27.8395      2.00000
     24     -27.7520      2.00000
     25     -12.6149      2.00000
     26     -12.4921      2.00000
     27     -12.3996      2.00000
     28     -12.3029      2.00000
     29     -12.2254      2.00000
     30     -12.1595      2.00000
     31     -12.0502      2.00000
     32     -11.9107      2.00000
     33     -11.8074      2.00000
     34     -11.7011      2.00000
     35     -11.6817      2.00000
     36     -11.5674      2.00000
     37      -4.1594      2.00000
     38      -3.9447      2.00000
     39      -3.6984      2.00000
     40      -3.3946      2.00000
     41      -3.3616      2.00000
     42      -3.0813      2.00000
     43      -2.7940      2.00000
     44      -2.6921      2.00000
     45      -2.6401      2.00000
     46      -2.5718      2.00000
     47      -2.4866      2.00000
     48      -2.4435      2.00000
     49      -2.3807      2.00000
     50      -2.2642      2.00000
     51      -2.1332      2.00000
     52      -2.0529      2.00000
     53      -2.0141      2.00000
     54      -1.8724      2.00000
     55      -1.3798      2.00000
     56      -1.1809      2.00000
     57      -1.0050      2.00000
     58      -0.9679      2.00000
     59      -0.8307      2.00000
     60      -0.6517      2.00000
     61      -0.5786      2.00000
     62      -0.4732      2.00000
     63      -0.3823      2.00000
     64      -0.2858      2.00000
     65      -0.2732      2.00000
     66      -0.2623      2.00000
     67      -0.1991      2.00000
     68      -0.1597      2.00000
     69      -0.0690      2.00000
     70       0.0246      2.00000
     71       0.0519      2.00000
     72       0.1319      2.00000
     73       1.9427      2.00000
     74       2.0382      2.00000
     75       2.1316      2.00000
     76       2.2232      2.00000
     77       2.2478      2.00000
     78       2.3273      2.00000
     79       3.8865      0.00000
     80       4.1028      0.00000
     81       4.2811      0.00000
     82       4.3108      0.00000
     83       4.5400      0.00000
     84       4.7664      0.00000
     85       4.9950      0.00000
     86       5.0855      0.00000
     87       5.1835      0.00000
     88       5.2520      0.00000
     89       5.2991      0.00000
     90       5.3322      0.00000
     91       5.3565      0.00000
     92       5.3962      0.00000
     93       5.4211      0.00000
     94       5.4596      0.00000
     95       5.5486      0.00000
     96       5.6484      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4830      2.00000
      2     -59.3766      2.00000
      3     -59.2860      2.00000
      4     -59.1964      2.00000
      5     -59.1939      2.00000
      6     -59.1058      2.00000
      7     -28.3706      2.00000
      8     -28.2703      2.00000
      9     -28.2680      2.00000
     10     -28.1768      2.00000
     11     -28.1676      2.00000
     12     -28.1364      2.00000
     13     -28.0849      2.00000
     14     -28.0810      2.00000
     15     -28.0762      2.00000
     16     -28.0331      2.00000
     17     -27.9941      2.00000
     18     -27.9845      2.00000
     19     -27.9839      2.00000
     20     -27.9419      2.00000
     21     -27.8970      2.00000
     22     -27.8501      2.00000
     23     -27.8501      2.00000
     24     -27.7626      2.00000
     25     -12.3242      2.00000
     26     -12.2062      2.00000
     27     -12.1165      2.00000
     28     -12.0245      2.00000
     29     -11.9417      2.00000
     30     -11.9019      2.00000
     31     -11.8571      2.00000
     32     -11.7448      2.00000
     33     -11.6495      2.00000
     34     -11.5488      2.00000
     35     -11.5252      2.00000
     36     -11.4232      2.00000
     37      -3.9286      2.00000
     38      -3.7547      2.00000
     39      -3.6339      2.00000
     40      -3.5364      2.00000
     41      -3.3557      2.00000
     42      -3.3292      2.00000
     43      -3.3116      2.00000
     44      -3.2178      2.00000
     45      -3.1324      2.00000
     46      -3.0091      2.00000
     47      -2.9984      2.00000
     48      -2.8848      2.00000
     49      -2.7313      2.00000
     50      -2.6543      2.00000
     51      -2.6005      2.00000
     52      -2.5976      2.00000
     53      -2.5017      2.00000
     54      -2.4050      2.00000
     55      -1.5760      2.00000
     56      -1.3360      2.00000
     57      -1.1344      2.00000
     58      -1.0712      2.00000
     59      -0.9951      2.00000
     60      -0.8345      2.00000
     61      -0.8205      2.00000
     62      -0.7102      2.00000
     63      -0.6095      2.00000
     64      -0.5304      2.00000
     65      -0.5059      2.00000
     66      -0.4075      2.00000
     67      -0.3895      2.00000
     68      -0.2698      2.00000
     69      -0.1751      2.00000
     70      -0.0756      2.00000
     71      -0.0462      2.00000
     72       0.0440      2.00000
     73       1.7564      2.00000
     74       1.8509      2.00000
     75       1.9442      2.00000
     76       2.0357      2.00000
     77       2.0645      2.00000
     78       2.1421      2.00000
     79       4.0936      0.00000
     80       4.2975      0.00000
     81       4.4906      0.00000
     82       4.5145      0.00000
     83       4.6971      0.00000
     84       4.9125      0.00000
     85       5.1389      0.00000
     86       5.3092      0.00000
     87       5.4026      0.00000
     88       5.4422      0.00000
     89       5.4787      0.00000
     90       5.5217      0.00000
     91       5.5833      0.00000
     92       5.6261      0.00000
     93       5.6886      0.00000
     94       5.7249      0.00000
     95       5.7772      0.00000
     96       5.8573      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3752      2.00000
      3     -59.2845      2.00000
      4     -59.1949      2.00000
      5     -59.1925      2.00000
      6     -59.1043      2.00000
      7     -28.3604      2.00000
      8     -28.3076      2.00000
      9     -28.2577      2.00000
     10     -28.2050      2.00000
     11     -28.1665      2.00000
     12     -28.1457      2.00000
     13     -28.1136      2.00000
     14     -28.0746      2.00000
     15     -28.0708      2.00000
     16     -28.0425      2.00000
     17     -28.0219      2.00000
     18     -28.0212      2.00000
     19     -27.9838      2.00000
     20     -27.9512      2.00000
     21     -27.9343      2.00000
     22     -27.8594      2.00000
     23     -27.8594      2.00000
     24     -27.7719      2.00000
     25     -12.0385      2.00000
     26     -11.9274      2.00000
     27     -11.8418      2.00000
     28     -11.7608      2.00000
     29     -11.7023      2.00000
     30     -11.6662      2.00000
     31     -11.6296      2.00000
     32     -11.5771      2.00000
     33     -11.4964      2.00000
     34     -11.4032      2.00000
     35     -11.3758      2.00000
     36     -11.2876      2.00000
     37      -4.2189      2.00000
     38      -4.1485      2.00000
     39      -4.0585      2.00000
     40      -3.9642      2.00000
     41      -3.8349      2.00000
     42      -3.8148      2.00000
     43      -3.5800      2.00000
     44      -3.5162      2.00000
     45      -3.4202      2.00000
     46      -3.3312      2.00000
     47      -3.1602      2.00000
     48      -3.1030      2.00000
     49      -3.0818      2.00000
     50      -2.9183      2.00000
     51      -2.7513      2.00000
     52      -2.6876      2.00000
     53      -2.5835      2.00000
     54      -2.3758      2.00000
     55      -1.6148      2.00000
     56      -1.3772      2.00000
     57      -1.2398      2.00000
     58      -1.1196      2.00000
     59      -1.1026      2.00000
     60      -1.0288      2.00000
     61      -0.9694      2.00000
     62      -0.9001      2.00000
     63      -0.7894      2.00000
     64      -0.7347      2.00000
     65      -0.6968      2.00000
     66      -0.5644      2.00000
     67      -0.5023      2.00000
     68      -0.3716      2.00000
     69      -0.2729      2.00000
     70      -0.1693      2.00000
     71      -0.1414      2.00000
     72      -0.0411      2.00000
     73       1.6344      2.00000
     74       1.7308      2.00000
     75       1.8239      2.00000
     76       1.9153      2.00000
     77       1.9423      2.00000
     78       2.0219      2.00000
     79       4.3944      0.00000
     80       4.5729      0.00000
     81       4.7283      0.00000
     82       4.8190      0.00000
     83       4.8848      0.00000
     84       5.0768      0.00000
     85       5.2319      0.00000
     86       5.4073      0.00000
     87       5.5312      0.00000
     88       5.5660      0.00000
     89       5.6413      0.00000
     90       5.7694      0.00000
     91       5.7809      0.00000
     92       5.8771      0.00000
     93       5.9586      0.00000
     94       6.0380      0.00000
     95       6.1004      0.00000
     96       6.1354      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4805      2.00000
      2     -59.3741      2.00000
      3     -59.2834      2.00000
      4     -59.1938      2.00000
      5     -59.1914      2.00000
      6     -59.1032      2.00000
      7     -28.3528      2.00000
      8     -28.3349      2.00000
      9     -28.2500      2.00000
     10     -28.2325      2.00000
     11     -28.1588      2.00000
     12     -28.1526      2.00000
     13     -28.1410      2.00000
     14     -28.0670      2.00000
     15     -28.0632      2.00000
     16     -28.0494      2.00000
     17     -28.0493      2.00000
     18     -28.0485      2.00000
     19     -27.9762      2.00000
     20     -27.9617      2.00000
     21     -27.9581      2.00000
     22     -27.8663      2.00000
     23     -27.8663      2.00000
     24     -27.7788      2.00000
     25     -11.8004      2.00000
     26     -11.6980      2.00000
     27     -11.6221      2.00000
     28     -11.5754      2.00000
     29     -11.5208      2.00000
     30     -11.4787      2.00000
     31     -11.4412      2.00000
     32     -11.4146      2.00000
     33     -11.3594      2.00000
     34     -11.2852      2.00000
     35     -11.2563      2.00000
     36     -11.1814      2.00000
     37      -4.6554      2.00000
     38      -4.5686      2.00000
     39      -4.4809      2.00000
     40      -4.3856      2.00000
     41      -4.2771      2.00000
     42      -4.2399      2.00000
     43      -3.8954      2.00000
     44      -3.8110      2.00000
     45      -3.7257      2.00000
     46      -3.6266      2.00000
     47      -3.4803      2.00000
     48      -3.4429      2.00000
     49      -2.9814      2.00000
     50      -2.8053      2.00000
     51      -2.6502      2.00000
     52      -2.4913      2.00000
     53      -2.4793      2.00000
     54      -2.2623      2.00000
     55      -1.5868      2.00000
     56      -1.4024      2.00000
     57      -1.3188      2.00000
     58      -1.2111      2.00000
     59      -1.1642      2.00000
     60      -1.1121      2.00000
     61      -1.0620      2.00000
     62      -1.0358      2.00000
     63      -0.9176      2.00000
     64      -0.8725      2.00000
     65      -0.8301      2.00000
     66      -0.6756      2.00000
     67      -0.5874      2.00000
     68      -0.4496      2.00000
     69      -0.3471      2.00000
     70      -0.2402      2.00000
     71      -0.2135      2.00000
     72      -0.1059      2.00000
     73       1.5887      2.00000
     74       1.6871      2.00000
     75       1.7802      2.00000
     76       1.8721      2.00000
     77       1.9017      2.00000
     78       1.9830      2.00000
     79       4.5987      0.00000
     80       4.7436      0.00000
     81       4.8616      0.00000
     82       4.9950      0.00000
     83       5.0491      0.00000
     84       5.2234      0.00000
     85       5.2807      0.00000
     86       5.4835      0.00000
     87       5.5959      0.00000
     88       5.6430      0.00000
     89       5.7062      0.00000
     90       5.8302      0.00000
     91       5.9900      0.00000
     92       6.0877      0.00000
     93       6.1520      0.00000
     94       6.2318      0.00000
     95       6.3402      0.00000
     96       6.3637      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3735      2.00000
      3     -59.2829      2.00000
      4     -59.1932      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3494      2.00000
      8     -28.3487      2.00000
      9     -28.2470      2.00000
     10     -28.2459      2.00000
     11     -28.1562      2.00000
     12     -28.1556      2.00000
     13     -28.1548      2.00000
     14     -28.0639      2.00000
     15     -28.0630      2.00000
     16     -28.0629      2.00000
     17     -28.0591      2.00000
     18     -28.0530      2.00000
     19     -27.9763      2.00000
     20     -27.9721      2.00000
     21     -27.9618      2.00000
     22     -27.8700      2.00000
     23     -27.8700      2.00000
     24     -27.7825      2.00000
     25     -11.6604      2.00000
     26     -11.5659      2.00000
     27     -11.5127      2.00000
     28     -11.4696      2.00000
     29     -11.4278      2.00000
     30     -11.3789      2.00000
     31     -11.3336      2.00000
     32     -11.3124      2.00000
     33     -11.2683      2.00000
     34     -11.2142      2.00000
     35     -11.1893      2.00000
     36     -11.1227      2.00000
     37      -4.8949      2.00000
     38      -4.8064      2.00000
     39      -4.7188      2.00000
     40      -4.6234      2.00000
     41      -4.5189      2.00000
     42      -4.4788      2.00000
     43      -4.0856      2.00000
     44      -3.9955      2.00000
     45      -3.9086      2.00000
     46      -3.8072      2.00000
     47      -3.6811      2.00000
     48      -3.6354      2.00000
     49      -2.8407      2.00000
     50      -2.6890      2.00000
     51      -2.5618      2.00000
     52      -2.4167      2.00000
     53      -2.3864      2.00000
     54      -2.2097      2.00000
     55      -1.5502      2.00000
     56      -1.4391      2.00000
     57      -1.3373      2.00000
     58      -1.2722      2.00000
     59      -1.2294      2.00000
     60      -1.1181      2.00000
     61      -1.1174      2.00000
     62      -1.0900      2.00000
     63      -0.9909      2.00000
     64      -0.9385      2.00000
     65      -0.8990      2.00000
     66      -0.7353      2.00000
     67      -0.6327      2.00000
     68      -0.4913      2.00000
     69      -0.3865      2.00000
     70      -0.2777      2.00000
     71      -0.2513      2.00000
     72      -0.1401      2.00000
     73       1.5897      2.00000
     74       1.6848      2.00000
     75       1.7780      2.00000
     76       1.8700      2.00000
     77       1.9067      2.00000
     78       1.9845      2.00000
     79       4.6077      0.00000
     80       4.7529      0.00000
     81       4.8742      0.00000
     82       5.0152      0.00000
     83       5.1187      0.00000
     84       5.3004      0.00000
     85       5.3131      0.00000
     86       5.5958      0.00000
     87       5.6738      0.00000
     88       5.6841      0.00000
     89       5.7786      0.00000
     90       5.9047      0.00000
     91       6.0012      0.00000
     92       6.1887      0.00000
     93       6.2969      0.00000
     94       6.3367      0.00000
     95       6.4419      0.00000
     96       6.4625      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4866      2.00000
      2     -59.3802      2.00000
      3     -59.2896      2.00000
      4     -59.2000      2.00000
      5     -59.1975      2.00000
      6     -59.1094      2.00000
      7     -28.3954      2.00000
      8     -28.2930      2.00000
      9     -28.2017      2.00000
     10     -28.1769      2.00000
     11     -28.1151      2.00000
     12     -28.1099      2.00000
     13     -28.1058      2.00000
     14     -28.0739      2.00000
     15     -28.0191      2.00000
     16     -28.0118      2.00000
     17     -27.9826      2.00000
     18     -27.9206      2.00000
     19     -27.8908      2.00000
     20     -27.8906      2.00000
     21     -27.8289      2.00000
     22     -27.8288      2.00000
     23     -27.8033      2.00000
     24     -27.7413      2.00000
     25     -12.9134      2.00000
     26     -12.7872      2.00000
     27     -12.6927      2.00000
     28     -12.5929      2.00000
     29     -12.5192      2.00000
     30     -12.4441      2.00000
     31     -12.2350      2.00000
     32     -12.0835      2.00000
     33     -11.9723      2.00000
     34     -11.8606      2.00000
     35     -11.8455      2.00000
     36     -11.7199      2.00000
     37      -4.4984      2.00000
     38      -4.2668      2.00000
     39      -3.9886      2.00000
     40      -3.6830      2.00000
     41      -3.6451      2.00000
     42      -3.2829      2.00000
     43      -2.4301      2.00000
     44      -2.0045      2.00000
     45      -1.9021      2.00000
     46      -1.8062      2.00000
     47      -1.7322      2.00000
     48      -1.6503      2.00000
     49      -1.5793      2.00000
     50      -1.5681      2.00000
     51      -1.5319      2.00000
     52      -1.5100      2.00000
     53      -1.2715      2.00000
     54      -1.0900      2.00000
     55      -0.9529      2.00000
     56      -0.8405      2.00000
     57      -0.7358      2.00000
     58      -0.6628      2.00000
     59      -0.6356      2.00000
     60      -0.5364      2.00000
     61      -0.2739      2.00000
     62      -0.2145      2.00000
     63      -0.1815      2.00000
     64      -0.1039      2.00000
     65      -0.0829      2.00000
     66      -0.0103      2.00000
     67       0.0104      2.00000
     68       0.0652      2.00000
     69       0.0781      2.00000
     70       0.0922      2.00000
     71       0.1338      2.00000
     72       0.1830      2.00000
     73       2.1469      2.00000
     74       2.2967      2.00000
     75       2.3943      2.00000
     76       2.4683      2.00000
     77       2.4920      2.00000
     78       2.6076      2.00000
     79       3.8924      0.00000
     80       4.0966      0.00000
     81       4.2114      0.00000
     82       4.2634      0.00000
     83       4.4449      0.00000
     84       4.6324      0.00000
     85       4.8136      0.00000
     86       4.8935      0.00000
     87       4.9804      0.00000
     88       5.0632      0.00000
     89       5.1448      0.00000
     90       5.1594      0.00000
     91       5.1610      0.00000
     92       5.1651      0.00000
     93       5.2209      0.00000
     94       5.2491      0.00000
     95       5.3398      0.00000
     96       5.4381      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4851      2.00000
      2     -59.3787      2.00000
      3     -59.2881      2.00000
      4     -59.1984      2.00000
      5     -59.1960      2.00000
      6     -59.1078      2.00000
      7     -28.3849      2.00000
      8     -28.2823      2.00000
      9     -28.2142      2.00000
     10     -28.1911      2.00000
     11     -28.1271      2.00000
     12     -28.1113      2.00000
     13     -28.0993      2.00000
     14     -28.0952      2.00000
     15     -28.0238      2.00000
     16     -28.0200      2.00000
     17     -28.0085      2.00000
     18     -27.9325      2.00000
     19     -27.9282      2.00000
     20     -27.9279      2.00000
     21     -27.8408      2.00000
     22     -27.8408      2.00000
     23     -27.8407      2.00000
     24     -27.7532      2.00000
     25     -12.6775      2.00000
     26     -12.5539      2.00000
     27     -12.4609      2.00000
     28     -12.3634      2.00000
     29     -12.2868      2.00000
     30     -12.2184      2.00000
     31     -12.0890      2.00000
     32     -11.9464      2.00000
     33     -11.8414      2.00000
     34     -11.7340      2.00000
     35     -11.7156      2.00000
     36     -11.5987      2.00000
     37      -4.2211      2.00000
     38      -4.0011      2.00000
     39      -3.7437      2.00000
     40      -3.4215      2.00000
     41      -3.4139      2.00000
     42      -3.0735      2.00000
     43      -2.5737      2.00000
     44      -2.5023      2.00000
     45      -2.4671      2.00000
     46      -2.3767      2.00000
     47      -2.2812      2.00000
     48      -2.2187      2.00000
     49      -2.1679      2.00000
     50      -2.1066      2.00000
     51      -1.8982      2.00000
     52      -1.8457      2.00000
     53      -1.7818      2.00000
     54      -1.6303      2.00000
     55      -1.4010      2.00000
     56      -1.2465      2.00000
     57      -1.1226      2.00000
     58      -1.0741      2.00000
     59      -0.9979      2.00000
     60      -0.8270      2.00000
     61      -0.4955      2.00000
     62      -0.4653      2.00000
     63      -0.3882      2.00000
     64      -0.3216      2.00000
     65      -0.2897      2.00000
     66      -0.2220      2.00000
     67      -0.1935      2.00000
     68      -0.1831      2.00000
     69      -0.1192      2.00000
     70      -0.1096      2.00000
     71      -0.0498      2.00000
     72       0.0020      2.00000
     73       2.1120      2.00000
     74       2.2018      2.00000
     75       2.2953      2.00000
     76       2.3866      2.00000
     77       2.4114      2.00000
     78       2.4858      2.00000
     79       3.7415      0.00000
     80       3.9612      0.00000
     81       4.1349      0.00000
     82       4.1700      0.00000
     83       4.3921      0.00000
     84       4.6042      0.00000
     85       4.9329      0.00000
     86       5.0407      0.00000
     87       5.1201      0.00000
     88       5.1912      0.00000
     89       5.2543      0.00000
     90       5.2884      0.00000
     91       5.3441      0.00000
     92       5.3511      0.00000
     93       5.3784      0.00000
     94       5.4559      0.00000
     95       5.5470      0.00000
     96       5.6397      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4834      2.00000
      2     -59.3771      2.00000
      3     -59.2865      2.00000
      4     -59.1968      2.00000
      5     -59.1944      2.00000
      6     -59.1062      2.00000
      7     -28.3736      2.00000
      8     -28.2710      2.00000
      9     -28.2531      2.00000
     10     -28.1798      2.00000
     11     -28.1504      2.00000
     12     -28.1399      2.00000
     13     -28.0880      2.00000
     14     -28.0840      2.00000
     15     -28.0590      2.00000
     16     -28.0367      2.00000
     17     -27.9972      2.00000
     18     -27.9673      2.00000
     19     -27.9668      2.00000
     20     -27.9454      2.00000
     21     -27.8798      2.00000
     22     -27.8536      2.00000
     23     -27.8536      2.00000
     24     -27.7661      2.00000
     25     -12.4042      2.00000
     26     -12.2846      2.00000
     27     -12.1939      2.00000
     28     -12.1004      2.00000
     29     -12.0193      2.00000
     30     -11.9677      2.00000
     31     -11.9134      2.00000
     32     -11.7894      2.00000
     33     -11.6917      2.00000
     34     -11.5893      2.00000
     35     -11.5670      2.00000
     36     -11.4612      2.00000
     37      -3.9397      2.00000
     38      -3.7396      2.00000
     39      -3.5250      2.00000
     40      -3.3124      2.00000
     41      -3.1659      2.00000
     42      -3.1623      2.00000
     43      -3.1160      2.00000
     44      -3.0302      2.00000
     45      -2.9323      2.00000
     46      -2.8630      2.00000
     47      -2.8193      2.00000
     48      -2.7848      2.00000
     49      -2.6128      2.00000
     50      -2.4998      2.00000
     51      -2.4108      2.00000
     52      -2.3286      2.00000
     53      -2.3097      2.00000
     54      -2.1908      2.00000
     55      -1.6899      2.00000
     56      -1.4928      2.00000
     57      -1.3346      2.00000
     58      -1.2639      2.00000
     59      -1.1939      2.00000
     60      -1.0296      2.00000
     61      -0.7590      2.00000
     62      -0.7010      2.00000
     63      -0.6272      2.00000
     64      -0.5524      2.00000
     65      -0.5153      2.00000
     66      -0.4464      2.00000
     67      -0.4287      2.00000
     68      -0.4084      2.00000
     69      -0.3316      2.00000
     70      -0.3227      2.00000
     71      -0.2629      2.00000
     72      -0.1806      2.00000
     73       1.9970      2.00000
     74       2.0878      2.00000
     75       2.1807      2.00000
     76       2.2725      2.00000
     77       2.3068      2.00000
     78       2.3794      2.00000
     79       3.8061      0.00000
     80       4.0266      0.00000
     81       4.2467      0.00000
     82       4.2505      0.00000
     83       4.4850      0.00000
     84       4.7191      0.00000
     85       5.0712      0.00000
     86       5.2274      0.00000
     87       5.3281      0.00000
     88       5.3837      0.00000
     89       5.4248      0.00000
     90       5.4828      0.00000
     91       5.5424      0.00000
     92       5.6548      0.00000
     93       5.6932      0.00000
     94       5.7356      0.00000
     95       5.8191      0.00000
     96       5.9030      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3755      2.00000
      3     -59.2849      2.00000
      4     -59.1953      2.00000
      5     -59.1928      2.00000
      6     -59.1047      2.00000
      7     -28.3630      2.00000
      8     -28.2894      2.00000
      9     -28.2603      2.00000
     10     -28.1869      2.00000
     11     -28.1691      2.00000
     12     -28.1521      2.00000
     13     -28.0955      2.00000
     14     -28.0773      2.00000
     15     -28.0734      2.00000
     16     -28.0488      2.00000
     17     -28.0037      2.00000
     18     -28.0031      2.00000
     19     -27.9865      2.00000
     20     -27.9576      2.00000
     21     -27.9162      2.00000
     22     -27.8658      2.00000
     23     -27.8658      2.00000
     24     -27.7783      2.00000
     25     -12.1198      2.00000
     26     -12.0061      2.00000
     27     -11.9190      2.00000
     28     -11.8332      2.00000
     29     -11.7561      2.00000
     30     -11.7437      2.00000
     31     -11.6919      2.00000
     32     -11.6253      2.00000
     33     -11.5379      2.00000
     34     -11.4420      2.00000
     35     -11.4159      2.00000
     36     -11.3231      2.00000
     37      -3.9304      2.00000
     38      -3.8615      2.00000
     39      -3.7748      2.00000
     40      -3.6789      2.00000
     41      -3.5254      2.00000
     42      -3.5188      2.00000
     43      -3.4472      2.00000
     44      -3.3586      2.00000
     45      -3.2546      2.00000
     46      -3.1647      2.00000
     47      -3.1112      2.00000
     48      -2.9133      2.00000
     49      -2.8486      2.00000
     50      -2.8068      2.00000
     51      -2.7702      2.00000
     52      -2.7036      2.00000
     53      -2.5836      2.00000
     54      -2.4198      2.00000
     55      -1.7911      2.00000
     56      -1.5841      2.00000
     57      -1.4502      2.00000
     58      -1.3364      2.00000
     59      -1.3295      2.00000
     60      -1.1774      2.00000
     61      -0.9953      2.00000
     62      -0.9177      2.00000
     63      -0.8452      2.00000
     64      -0.7664      2.00000
     65      -0.7198      2.00000
     66      -0.6530      2.00000
     67      -0.6411      2.00000
     68      -0.6043      2.00000
     69      -0.5282      2.00000
     70      -0.5262      2.00000
     71      -0.4617      2.00000
     72      -0.3571      2.00000
     73       1.9027      2.00000
     74       1.9959      2.00000
     75       2.0891      2.00000
     76       2.1806      2.00000
     77       2.2115      2.00000
     78       2.2875      2.00000
     79       4.0736      0.00000
     80       4.2772      0.00000
     81       4.4789      0.00000
     82       4.5350      0.00000
     83       4.7039      0.00000
     84       4.9430      0.00000
     85       5.2031      0.00000
     86       5.3779      0.00000
     87       5.4858      0.00000
     88       5.5228      0.00000
     89       5.5882      0.00000
     90       5.7196      0.00000
     91       5.8315      0.00000
     92       5.9278      0.00000
     93       6.0285      0.00000
     94       6.1184      0.00000
     95       6.1209      0.00000
     96       6.2284      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4807      2.00000
      2     -59.3743      2.00000
      3     -59.2837      2.00000
      4     -59.1940      2.00000
      5     -59.1916      2.00000
      6     -59.1034      2.00000
      7     -28.3544      2.00000
      8     -28.3187      2.00000
      9     -28.2516      2.00000
     10     -28.2162      2.00000
     11     -28.1620      2.00000
     12     -28.1605      2.00000
     13     -28.1248      2.00000
     14     -28.0686      2.00000
     15     -28.0648      2.00000
     16     -28.0588      2.00000
     17     -28.0331      2.00000
     18     -28.0323      2.00000
     19     -27.9778      2.00000
     20     -27.9675      2.00000
     21     -27.9455      2.00000
     22     -27.8757      2.00000
     23     -27.8757      2.00000
     24     -27.7882      2.00000
     25     -11.8606      2.00000
     26     -11.7550      2.00000
     27     -11.6749      2.00000
     28     -11.6172      2.00000
     29     -11.5670      2.00000
     30     -11.5115      2.00000
     31     -11.4965      2.00000
     32     -11.4519      2.00000
     33     -11.3931      2.00000
     34     -11.3112      2.00000
     35     -11.2828      2.00000
     36     -11.2036      2.00000
     37      -4.3758      2.00000
     38      -4.2977      2.00000
     39      -4.2086      2.00000
     40      -4.1146      2.00000
     41      -3.9995      2.00000
     42      -3.9694      2.00000
     43      -3.7046      2.00000
     44      -3.6307      2.00000
     45      -3.5474      2.00000
     46      -3.4518      2.00000
     47      -3.2807      2.00000
     48      -3.2631      2.00000
     49      -3.0310      2.00000
     50      -2.8453      2.00000
     51      -2.6843      2.00000
     52      -2.5419      2.00000
     53      -2.5112      2.00000
     54      -2.2937      2.00000
     55      -1.7905      2.00000
     56      -1.6290      2.00000
     57      -1.5286      2.00000
     58      -1.4191      2.00000
     59      -1.3657      2.00000
     60      -1.2757      2.00000
     61      -1.1827      2.00000
     62      -1.0915      2.00000
     63      -1.0116      2.00000
     64      -0.9350      2.00000
     65      -0.8770      2.00000
     66      -0.8202      2.00000
     67      -0.8041      2.00000
     68      -0.7543      2.00000
     69      -0.6890      2.00000
     70      -0.6858      2.00000
     71      -0.6161      2.00000
     72      -0.5093      2.00000
     73       1.8633      2.00000
     74       1.9609      2.00000
     75       2.0540      2.00000
     76       2.1456      2.00000
     77       2.1734      2.00000
     78       2.2545      2.00000
     79       4.4397      0.00000
     80       4.6196      0.00000
     81       4.7886      0.00000
     82       4.9077      0.00000
     83       4.9754      0.00000
     84       5.1796      0.00000
     85       5.3385      0.00000
     86       5.4726      0.00000
     87       5.5771      0.00000
     88       5.6591      0.00000
     89       5.6841      0.00000
     90       5.8418      0.00000
     91       5.9149      0.00000
     92       6.0343      0.00000
     93       6.1341      0.00000
     94       6.1655      0.00000
     95       6.2282      0.00000
     96       6.4186      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3735      2.00000
      3     -59.2829      2.00000
      4     -59.1932      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3488      2.00000
      8     -28.3376      2.00000
      9     -28.2459      2.00000
     10     -28.2352      2.00000
     11     -28.1684      2.00000
     12     -28.1548      2.00000
     13     -28.1437      2.00000
     14     -28.0652      2.00000
     15     -28.0629      2.00000
     16     -28.0592      2.00000
     17     -28.0520      2.00000
     18     -28.0512      2.00000
     19     -27.9740      2.00000
     20     -27.9722      2.00000
     21     -27.9645      2.00000
     22     -27.8822      2.00000
     23     -27.8821      2.00000
     24     -27.7947      2.00000
     25     -11.6723      2.00000
     26     -11.5756      2.00000
     27     -11.5187      2.00000
     28     -11.4761      2.00000
     29     -11.4305      2.00000
     30     -11.3854      2.00000
     31     -11.3358      2.00000
     32     -11.3213      2.00000
     33     -11.2712      2.00000
     34     -11.2148      2.00000
     35     -11.1902      2.00000
     36     -11.1220      2.00000
     37      -4.7008      2.00000
     38      -4.6143      2.00000
     39      -4.5264      2.00000
     40      -4.4315      2.00000
     41      -4.3247      2.00000
     42      -4.2868      2.00000
     43      -3.9632      2.00000
     44      -3.8798      2.00000
     45      -3.7948      2.00000
     46      -3.6951      2.00000
     47      -3.5631      2.00000
     48      -3.5255      2.00000
     49      -2.8589      2.00000
     50      -2.7026      2.00000
     51      -2.5695      2.00000
     52      -2.4179      2.00000
     53      -2.3912      2.00000
     54      -2.2087      2.00000
     55      -1.7614      2.00000
     56      -1.6684      2.00000
     57      -1.5672      2.00000
     58      -1.4673      2.00000
     59      -1.3759      2.00000
     60      -1.3298      2.00000
     61      -1.3056      2.00000
     62      -1.2076      2.00000
     63      -1.1083      2.00000
     64      -1.0516      2.00000
     65      -0.9629      2.00000
     66      -0.9349      2.00000
     67      -0.9067      2.00000
     68      -0.8455      2.00000
     69      -0.7934      2.00000
     70      -0.7833      2.00000
     71      -0.7072      2.00000
     72      -0.6209      2.00000
     73       1.8668      2.00000
     74       1.9702      2.00000
     75       2.0635      2.00000
     76       2.1562      2.00000
     77       2.1860      2.00000
     78       2.2724      2.00000
     79       4.7450      0.00000
     80       4.8920      0.00000
     81       5.0216      0.00000
     82       5.1712      0.00000
     83       5.2378      0.00000
     84       5.3379      0.00000
     85       5.4719      0.00000
     86       5.5400      0.00000
     87       5.6298      0.00000
     88       5.7255      0.00000
     89       5.7924      0.00000
     90       5.8789      0.00000
     91       5.9039      0.00000
     92       6.0334      0.00000
     93       6.1424      0.00000
     94       6.1696      0.00000
     95       6.2478      0.00000
     96       6.2880      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4796      2.00000
      2     -59.3732      2.00000
      3     -59.2826      2.00000
      4     -59.1929      2.00000
      5     -59.1905      2.00000
      6     -59.1023      2.00000
      7     -28.3468      2.00000
      8     -28.3442      2.00000
      9     -28.2440      2.00000
     10     -28.2418      2.00000
     11     -28.1706      2.00000
     12     -28.1528      2.00000
     13     -28.1503      2.00000
     14     -28.0675      2.00000
     15     -28.0610      2.00000
     16     -28.0586      2.00000
     17     -28.0578      2.00000
     18     -28.0572      2.00000
     19     -27.9762      2.00000
     20     -27.9711      2.00000
     21     -27.9702      2.00000
     22     -27.8844      2.00000
     23     -27.8844      2.00000
     24     -27.7969      2.00000
     25     -11.6016      2.00000
     26     -11.5100      2.00000
     27     -11.4707      2.00000
     28     -11.4212      2.00000
     29     -11.3894      2.00000
     30     -11.3295      2.00000
     31     -11.2961      2.00000
     32     -11.2574      2.00000
     33     -11.2277      2.00000
     34     -11.1756      2.00000
     35     -11.1569      2.00000
     36     -11.0926      2.00000
     37      -4.8157      2.00000
     38      -4.7278      2.00000
     39      -4.6400      2.00000
     40      -4.5450      2.00000
     41      -4.4398      2.00000
     42      -4.4003      2.00000
     43      -4.0575      2.00000
     44      -3.9713      2.00000
     45      -3.8852      2.00000
     46      -3.7847      2.00000
     47      -3.6613      2.00000
     48      -3.6194      2.00000
     49      -2.7856      2.00000
     50      -2.6422      2.00000
     51      -2.5225      2.00000
     52      -2.3854      2.00000
     53      -2.3400      2.00000
     54      -2.1827      2.00000
     55      -1.7482      2.00000
     56      -1.6803      2.00000
     57      -1.5796      2.00000
     58      -1.4811      2.00000
     59      -1.3781      2.00000
     60      -1.3514      2.00000
     61      -1.3445      2.00000
     62      -1.2510      2.00000
     63      -1.1345      2.00000
     64      -1.0980      2.00000
     65      -0.9961      2.00000
     66      -0.9656      2.00000
     67      -0.9418      2.00000
     68      -0.8835      2.00000
     69      -0.8249      2.00000
     70      -0.8154      2.00000
     71      -0.7334      2.00000
     72      -0.6664      2.00000
     73       1.8768      2.00000
     74       1.9812      2.00000
     75       2.0747      2.00000
     76       2.1680      2.00000
     77       2.2005      2.00000
     78       2.2876      2.00000
     79       4.8327      0.00000
     80       4.9619      0.00000
     81       5.0827      0.00000
     82       5.2356      0.00000
     83       5.3615      0.00000
     84       5.4208      0.00000
     85       5.5391      0.00000
     86       5.5858      0.00000
     87       5.6602      0.00000
     88       5.7661      0.00000
     89       5.8595      0.00000
     90       5.8765      0.00000
     91       5.9516      0.00000
     92       6.0788      0.00000
     93       6.1701      0.00000
     94       6.1997      0.00000
     95       6.2566      0.00000
     96       6.3581      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4836      2.00000
      2     -59.3772      2.00000
      3     -59.2866      2.00000
      4     -59.1970      2.00000
      5     -59.1945      2.00000
      6     -59.1064      2.00000
      7     -28.3747      2.00000
      8     -28.2720      2.00000
      9     -28.2461      2.00000
     10     -28.1808      2.00000
     11     -28.1433      2.00000
     12     -28.1422      2.00000
     13     -28.0890      2.00000
     14     -28.0850      2.00000
     15     -28.0519      2.00000
     16     -28.0390      2.00000
     17     -27.9982      2.00000
     18     -27.9602      2.00000
     19     -27.9597      2.00000
     20     -27.9477      2.00000
     21     -27.8726      2.00000
     22     -27.8560      2.00000
     23     -27.8559      2.00000
     24     -27.7684      2.00000
     25     -12.4316      2.00000
     26     -12.3115      2.00000
     27     -12.2205      2.00000
     28     -12.1265      2.00000
     29     -12.0459      2.00000
     30     -11.9914      2.00000
     31     -11.9316      2.00000
     32     -11.8046      2.00000
     33     -11.7061      2.00000
     34     -11.6032      2.00000
     35     -11.5814      2.00000
     36     -11.4743      2.00000
     37      -3.9513      2.00000
     38      -3.7455      2.00000
     39      -3.5153      2.00000
     40      -3.2305      2.00000
     41      -3.1448      2.00000
     42      -3.0878      2.00000
     43      -2.9991      2.00000
     44      -2.9195      2.00000
     45      -2.8481      2.00000
     46      -2.7973      2.00000
     47      -2.7363      2.00000
     48      -2.6796      2.00000
     49      -2.5886      2.00000
     50      -2.3789      2.00000
     51      -2.3012      2.00000
     52      -2.1908      2.00000
     53      -2.1906      2.00000
     54      -2.0699      2.00000
     55      -1.7636      2.00000
     56      -1.5891      2.00000
     57      -1.4497      2.00000
     58      -1.3822      2.00000
     59      -1.3112      2.00000
     60      -1.1484      2.00000
     61      -0.8238      2.00000
     62      -0.7359      2.00000
     63      -0.6930      2.00000
     64      -0.6401      2.00000
     65      -0.5453      2.00000
     66      -0.5305      2.00000
     67      -0.4581      2.00000
     68      -0.4266      2.00000
     69      -0.3913      2.00000
     70      -0.3905      2.00000
     71      -0.3141      2.00000
     72      -0.1619      2.00000
     73       2.1041      2.00000
     74       2.1957      2.00000
     75       2.2878      2.00000
     76       2.3799      2.00000
     77       2.4171      2.00000
     78       2.4883      2.00000
     79       3.6702      0.00000
     80       3.9002      0.00000
     81       4.1310      0.00000
     82       4.1352      0.00000
     83       4.3875      0.00000
     84       4.6292      0.00000
     85       5.0400      0.00000
     86       5.1883      0.00000
     87       5.2902      0.00000
     88       5.3514      0.00000
     89       5.3889      0.00000
     90       5.4648      0.00000
     91       5.4998      0.00000
     92       5.6634      0.00000
     93       5.6850      0.00000
     94       5.7526      0.00000
     95       5.8306      0.00000
     96       5.9217      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4821      2.00000
      2     -59.3757      2.00000
      3     -59.2851      2.00000
      4     -59.1955      2.00000
      5     -59.1930      2.00000
      6     -59.1049      2.00000
      7     -28.3644      2.00000
      8     -28.2767      2.00000
      9     -28.2617      2.00000
     10     -28.1741      2.00000
     11     -28.1706      2.00000
     12     -28.1585      2.00000
     13     -28.0827      2.00000
     14     -28.0787      2.00000
     15     -28.0748      2.00000
     16     -28.0553      2.00000
     17     -27.9910      2.00000
     18     -27.9903      2.00000
     19     -27.9879      2.00000
     20     -27.9641      2.00000
     21     -27.9034      2.00000
     22     -27.8723      2.00000
     23     -27.8722      2.00000
     24     -27.7848      2.00000
     25     -12.1627      2.00000
     26     -12.0478      2.00000
     27     -11.9600      2.00000
     28     -11.8724      2.00000
     29     -11.7847      2.00000
     30     -11.7841      2.00000
     31     -11.7262      2.00000
     32     -11.6491      2.00000
     33     -11.5594      2.00000
     34     -11.4622      2.00000
     35     -11.4370      2.00000
     36     -11.3417      2.00000
     37      -3.7829      2.00000
     38      -3.6246      2.00000
     39      -3.5712      2.00000
     40      -3.4605      2.00000
     41      -3.3671      2.00000
     42      -3.3240      2.00000
     43      -3.2606      2.00000
     44      -3.2543      2.00000
     45      -3.1610      2.00000
     46      -3.0615      2.00000
     47      -3.0005      2.00000
     48      -2.8424      2.00000
     49      -2.7759      2.00000
     50      -2.6652      2.00000
     51      -2.6408      2.00000
     52      -2.6397      2.00000
     53      -2.5348      2.00000
     54      -2.4238      2.00000
     55      -1.9570      2.00000
     56      -1.7738      2.00000
     57      -1.6444      2.00000
     58      -1.5506      2.00000
     59      -1.5255      2.00000
     60      -1.3773      2.00000
     61      -1.1914      2.00000
     62      -1.0952      2.00000
     63      -1.0028      2.00000
     64      -0.9100      2.00000
     65      -0.8981      2.00000
     66      -0.8212      2.00000
     67      -0.7626      2.00000
     68      -0.7386      2.00000
     69      -0.6190      2.00000
     70      -0.5878      2.00000
     71      -0.5073      2.00000
     72      -0.3446      2.00000
     73       2.0904      2.00000
     74       2.1880      2.00000
     75       2.2804      2.00000
     76       2.3733      2.00000
     77       2.4069      2.00000
     78       2.4844      2.00000
     79       3.8071      0.00000
     80       4.0304      0.00000
     81       4.2657      0.00000
     82       4.3086      0.00000
     83       4.5313      0.00000
     84       4.8041      0.00000
     85       5.1304      0.00000
     86       5.2933      0.00000
     87       5.3867      0.00000
     88       5.4427      0.00000
     89       5.4809      0.00000
     90       5.6011      0.00000
     91       5.8863      0.00000
     92       6.0274      0.00000
     93       6.1164      0.00000
     94       6.1425      0.00000
     95       6.2027      0.00000
     96       6.2690      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4808      2.00000
      2     -59.3744      2.00000
      3     -59.2838      2.00000
      4     -59.1942      2.00000
      5     -59.1918      2.00000
      6     -59.1036      2.00000
      7     -28.3554      2.00000
      8     -28.3028      2.00000
      9     -28.2527      2.00000
     10     -28.2002      2.00000
     11     -28.1734      2.00000
     12     -28.1615      2.00000
     13     -28.1088      2.00000
     14     -28.0703      2.00000
     15     -28.0697      2.00000
     16     -28.0659      2.00000
     17     -28.0171      2.00000
     18     -28.0164      2.00000
     19     -27.9790      2.00000
     20     -27.9789      2.00000
     21     -27.9295      2.00000
     22     -27.8872      2.00000
     23     -27.8871      2.00000
     24     -27.7997      2.00000
     25     -11.9010      2.00000
     26     -11.7934      2.00000
     27     -11.7113      2.00000
     28     -11.6460      2.00000
     29     -11.5974      2.00000
     30     -11.5337      2.00000
     31     -11.5332      2.00000
     32     -11.4776      2.00000
     33     -11.4136      2.00000
     34     -11.3277      2.00000
     35     -11.3000      2.00000
     36     -11.2178      2.00000
     37      -4.0754      2.00000
     38      -4.0153      2.00000
     39      -3.9221      2.00000
     40      -3.8301      2.00000
     41      -3.7055      2.00000
     42      -3.6898      2.00000
     43      -3.5185      2.00000
     44      -3.4517      2.00000
     45      -3.3664      2.00000
     46      -3.2825      2.00000
     47      -3.1224      2.00000
     48      -3.0698      2.00000
     49      -3.0262      2.00000
     50      -2.8541      2.00000
     51      -2.7071      2.00000
     52      -2.5919      2.00000
     53      -2.5550      2.00000
     54      -2.3602      2.00000
     55      -2.0126      2.00000
     56      -1.8656      2.00000
     57      -1.7677      2.00000
     58      -1.6646      2.00000
     59      -1.6388      2.00000
     60      -1.5306      2.00000
     61      -1.5092      2.00000
     62      -1.4019      2.00000
     63      -1.3057      2.00000
     64      -1.1985      2.00000
     65      -1.1299      2.00000
     66      -1.0822      2.00000
     67      -1.0582      2.00000
     68      -0.9168      2.00000
     69      -0.7982      2.00000
     70      -0.7548      2.00000
     71      -0.6851      2.00000
     72      -0.5245      2.00000
     73       2.1064      2.00000
     74       2.2007      2.00000
     75       2.2938      2.00000
     76       2.3853      2.00000
     77       2.4137      2.00000
     78       2.4912      2.00000
     79       4.1420      0.00000
     80       4.3411      0.00000
     81       4.5462      0.00000
     82       4.6536      0.00000
     83       4.7879      0.00000
     84       5.0500      0.00000
     85       5.2079      0.00000
     86       5.3310      0.00000
     87       5.4324      0.00000
     88       5.5078      0.00000
     89       5.5290      0.00000
     90       5.6758      0.00000
     91       6.1472      0.00000
     92       6.2755      0.00000
     93       6.3531      0.00000
     94       6.4459      0.00000
     95       6.4972      0.00000
     96       6.5675      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3735      2.00000
      3     -59.2829      2.00000
      4     -59.1932      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3488      2.00000
      8     -28.3217      2.00000
      9     -28.2460      2.00000
     10     -28.2193      2.00000
     11     -28.1848      2.00000
     12     -28.1548      2.00000
     13     -28.1278      2.00000
     14     -28.0817      2.00000
     15     -28.0630      2.00000
     16     -28.0592      2.00000
     17     -28.0361      2.00000
     18     -28.0353      2.00000
     19     -27.9904      2.00000
     20     -27.9722      2.00000
     21     -27.9486      2.00000
     22     -27.8986      2.00000
     23     -27.8985      2.00000
     24     -27.8111      2.00000
     25     -11.6854      2.00000
     26     -11.5866      2.00000
     27     -11.5259      2.00000
     28     -11.4835      2.00000
     29     -11.4337      2.00000
     30     -11.3923      2.00000
     31     -11.3382      2.00000
     32     -11.3312      2.00000
     33     -11.2744      2.00000
     34     -11.2155      2.00000
     35     -11.1912      2.00000
     36     -11.1212      2.00000
     37      -4.4209      2.00000
     38      -4.3426      2.00000
     39      -4.2536      2.00000
     40      -4.1602      2.00000
     41      -4.0489      2.00000
     42      -4.0180      2.00000
     43      -3.7891      2.00000
     44      -3.7181      2.00000
     45      -3.6364      2.00000
     46      -3.5393      2.00000
     47      -3.3968      2.00000
     48      -3.3762      2.00000
     49      -2.8858      2.00000
     50      -2.7302      2.00000
     51      -2.5984      2.00000
     52      -2.4516      2.00000
     53      -2.4052      2.00000
     54      -2.2560      2.00000
     55      -2.0297      2.00000
     56      -1.9397      2.00000
     57      -1.8460      2.00000
     58      -1.7544      2.00000
     59      -1.7315      2.00000
     60      -1.6842      2.00000
     61      -1.6357      2.00000
     62      -1.6021      2.00000
     63      -1.4972      2.00000
     64      -1.3870      2.00000
     65      -1.3442      2.00000
     66      -1.2522      2.00000
     67      -1.2113      2.00000
     68      -1.0484      2.00000
     69      -0.9332      2.00000
     70      -0.8759      2.00000
     71      -0.8254      2.00000
     72      -0.6759      2.00000
     73       2.1467      2.00000
     74       2.2489      2.00000
     75       2.3421      2.00000
     76       2.4340      2.00000
     77       2.4603      2.00000
     78       2.5462      2.00000
     79       4.5780      0.00000
     80       4.7390      0.00000
     81       4.8924      0.00000
     82       5.0568      0.00000
     83       5.0968      0.00000
     84       5.1559      0.00000
     85       5.3119      0.00000
     86       5.4212      0.00000
     87       5.4737      0.00000
     88       5.5454      0.00000
     89       5.5630      0.00000
     90       5.7279      0.00000
     91       6.0084      0.00000
     92       6.1556      0.00000
     93       6.2871      0.00000
     94       6.4260      0.00000
     95       6.5152      0.00000
     96       6.6113      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4794      2.00000
      2     -59.3730      2.00000
      3     -59.2824      2.00000
      4     -59.1927      2.00000
      5     -59.1903      2.00000
      6     -59.1021      2.00000
      7     -28.3452      2.00000
      8     -28.3316      2.00000
      9     -28.2424      2.00000
     10     -28.2292      2.00000
     11     -28.1908      2.00000
     12     -28.1512      2.00000
     13     -28.1378      2.00000
     14     -28.0877      2.00000
     15     -28.0594      2.00000
     16     -28.0556      2.00000
     17     -28.0461      2.00000
     18     -28.0452      2.00000
     19     -27.9964      2.00000
     20     -27.9686      2.00000
     21     -27.9585      2.00000
     22     -27.9047      2.00000
     23     -27.9045      2.00000
     24     -27.8171      2.00000
     25     -11.5596      2.00000
     26     -11.4694      2.00000
     27     -11.4391      2.00000
     28     -11.3869      2.00000
     29     -11.3567      2.00000
     30     -11.2941      2.00000
     31     -11.2642      2.00000
     32     -11.2167      2.00000
     33     -11.1973      2.00000
     34     -11.1425      2.00000
     35     -11.1305      2.00000
     36     -11.0672      2.00000
     37      -4.6134      2.00000
     38      -4.5274      2.00000
     39      -4.4395      2.00000
     40      -4.3453      2.00000
     41      -4.2373      2.00000
     42      -4.2009      2.00000
     43      -3.9552      2.00000
     44      -3.8792      2.00000
     45      -3.7945      2.00000
     46      -3.6959      2.00000
     47      -3.5723      2.00000
     48      -3.5399      2.00000
     49      -2.7654      2.00000
     50      -2.6267      2.00000
     51      -2.5117      2.00000
     52      -2.3827      2.00000
     53      -2.3095      2.00000
     54      -2.1924      2.00000
     55      -2.0598      2.00000
     56      -1.9805      2.00000
     57      -1.9128      2.00000
     58      -1.8425      2.00000
     59      -1.7827      2.00000
     60      -1.7333      2.00000
     61      -1.7032      2.00000
     62      -1.6590      2.00000
     63      -1.5701      2.00000
     64      -1.4700      2.00000
     65      -1.4503      2.00000
     66      -1.3379      2.00000
     67      -1.2854      2.00000
     68      -1.1177      2.00000
     69      -1.0061      2.00000
     70      -0.9396      2.00000
     71      -0.9014      2.00000
     72      -0.7694      2.00000
     73       2.1860      2.00000
     74       2.2964      2.00000
     75       2.3907      2.00000
     76       2.4848      2.00000
     77       2.5122      2.00000
     78       2.6069      2.00000
     79       4.8913      0.00000
     80       5.0296      0.00000
     81       5.1313      0.00000
     82       5.2092      0.00000
     83       5.2678      0.00000
     84       5.3753      0.00000
     85       5.4845      0.00000
     86       5.5042      0.00000
     87       5.5629      0.00000
     88       5.5771      0.00000
     89       5.6235      0.00000
     90       5.7917      0.00000
     91       5.9947      0.00000
     92       6.0947      0.00000
     93       6.1887      0.00000
     94       6.2694      0.00000
     95       6.3351      0.00000
     96       6.4325      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4809      2.00000
      2     -59.3745      2.00000
      3     -59.2839      2.00000
      4     -59.1942      2.00000
      5     -59.1918      2.00000
      6     -59.1036      2.00000
      7     -28.3558      2.00000
      8     -28.2957      2.00000
      9     -28.2531      2.00000
     10     -28.1931      2.00000
     11     -28.1789      2.00000
     12     -28.1619      2.00000
     13     -28.1017      2.00000
     14     -28.0758      2.00000
     15     -28.0700      2.00000
     16     -28.0662      2.00000
     17     -28.0100      2.00000
     18     -28.0093      2.00000
     19     -27.9845      2.00000
     20     -27.9793      2.00000
     21     -27.9224      2.00000
     22     -27.8927      2.00000
     23     -27.8926      2.00000
     24     -27.8052      2.00000
     25     -11.9152      2.00000
     26     -11.8069      2.00000
     27     -11.7242      2.00000
     28     -11.6565      2.00000
     29     -11.6077      2.00000
     30     -11.5468      2.00000
     31     -11.5410      2.00000
     32     -11.4866      2.00000
     33     -11.4204      2.00000
     34     -11.3334      2.00000
     35     -11.3060      2.00000
     36     -11.2227      2.00000
     37      -3.9295      2.00000
     38      -3.8749      2.00000
     39      -3.7836      2.00000
     40      -3.6909      2.00000
     41      -3.5612      2.00000
     42      -3.5581      2.00000
     43      -3.4412      2.00000
     44      -3.3630      2.00000
     45      -3.2763      2.00000
     46      -3.2201      2.00000
     47      -3.1074      2.00000
     48      -2.9771      2.00000
     49      -2.9649      2.00000
     50      -2.8397      2.00000
     51      -2.7182      2.00000
     52      -2.6214      2.00000
     53      -2.5867      2.00000
     54      -2.4289      2.00000
     55      -2.0957      2.00000
     56      -1.9650      2.00000
     57      -1.8765      2.00000
     58      -1.7764      2.00000
     59      -1.7697      2.00000
     60      -1.6755      2.00000
     61      -1.6492      2.00000
     62      -1.5765      2.00000
     63      -1.4871      2.00000
     64      -1.3885      2.00000
     65      -1.3182      2.00000
     66      -1.2583      2.00000
     67      -1.0719      2.00000
     68      -0.9081      2.00000
     69      -0.7889      2.00000
     70      -0.7365      2.00000
     71      -0.6716      2.00000
     72      -0.5115      2.00000
     73       2.2064      2.00000
     74       2.3011      2.00000
     75       2.3941      2.00000
     76       2.4860      2.00000
     77       2.5142      2.00000
     78       2.5913      2.00000
     79       3.9975      0.00000
     80       4.2065      0.00000
     81       4.4288      0.00000
     82       4.5328      0.00000
     83       4.6913      0.00000
     84       4.9782      0.00000
     85       5.1302      0.00000
     86       5.2550      0.00000
     87       5.3614      0.00000
     88       5.4363      0.00000
     89       5.4561      0.00000
     90       5.5927      0.00000
     91       6.3210      0.00000
     92       6.3880      0.00000
     93       6.4714      0.00000
     94       6.5575      0.00000
     95       6.6000      0.00000
     96       6.6367      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3735      2.00000
      3     -59.2829      2.00000
      4     -59.1932      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3488      2.00000
      8     -28.3088      2.00000
      9     -28.2459      2.00000
     10     -28.2063      2.00000
     11     -28.1978      2.00000
     12     -28.1548      2.00000
     13     -28.1149      2.00000
     14     -28.0947      2.00000
     15     -28.0629      2.00000
     16     -28.0592      2.00000
     17     -28.0232      2.00000
     18     -28.0224      2.00000
     19     -28.0034      2.00000
     20     -27.9722      2.00000
     21     -27.9356      2.00000
     22     -27.9117      2.00000
     23     -27.9115      2.00000
     24     -27.8241      2.00000
     25     -11.6938      2.00000
     26     -11.5937      2.00000
     27     -11.5307      2.00000
     28     -11.4883      2.00000
     29     -11.4360      2.00000
     30     -11.3966      2.00000
     31     -11.3397      2.00000
     32     -11.3377      2.00000
     33     -11.2765      2.00000
     34     -11.2160      2.00000
     35     -11.1919      2.00000
     36     -11.1206      2.00000
     37      -4.1679      2.00000
     38      -4.1081      2.00000
     39      -4.0163      2.00000
     40      -3.9244      2.00000
     41      -3.8082      2.00000
     42      -3.7912      2.00000
     43      -3.6373      2.00000
     44      -3.5779      2.00000
     45      -3.5038      2.00000
     46      -3.4093      2.00000
     47      -3.2614      2.00000
     48      -3.2546      2.00000
     49      -2.9235      2.00000
     50      -2.7749      2.00000
     51      -2.6550      2.00000
     52      -2.5442      2.00000
     53      -2.4335      2.00000
     54      -2.4123      2.00000
     55      -2.1718      2.00000
     56      -2.1246      2.00000
     57      -2.0515      2.00000
     58      -2.0156      2.00000
     59      -1.9619      2.00000
     60      -1.9293      2.00000
     61      -1.9126      2.00000
     62      -1.8635      2.00000
     63      -1.8258      2.00000
     64      -1.7496      2.00000
     65      -1.7219      2.00000
     66      -1.6427      2.00000
     67      -1.1964      2.00000
     68      -1.0417      2.00000
     69      -0.9285      2.00000
     70      -0.8561      2.00000
     71      -0.8183      2.00000
     72      -0.6682      2.00000
     73       2.3412      2.00000
     74       2.4347      2.00000
     75       2.5277      2.00000
     76       2.6187      2.00000
     77       2.6437      2.00000
     78       2.7209      2.00000
     79       4.3601      0.00000
     80       4.5274      0.00000
     81       4.6931      0.00000
     82       4.8842      0.00000
     83       4.8970      0.00000
     84       4.9986      0.00000
     85       5.1596      0.00000
     86       5.2231      0.00000
     87       5.3185      0.00000
     88       5.3793      0.00000
     89       5.4391      0.00000
     90       5.5915      0.00000
     91       6.3400      0.00000
     92       6.4627      0.00000
     93       6.5368      0.00000
     94       6.6373      0.00000
     95       6.6805      0.00000
     96       6.7798      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4792      2.00000
      2     -59.3728      2.00000
      3     -59.2822      2.00000
      4     -59.1926      2.00000
      5     -59.1901      2.00000
      6     -59.1020      2.00000
      7     -28.3442      2.00000
      8     -28.3162      2.00000
      9     -28.2413      2.00000
     10     -28.2138      2.00000
     11     -28.2113      2.00000
     12     -28.1502      2.00000
     13     -28.1224      2.00000
     14     -28.1083      2.00000
     15     -28.0583      2.00000
     16     -28.0546      2.00000
     17     -28.0307      2.00000
     18     -28.0298      2.00000
     19     -28.0170      2.00000
     20     -27.9676      2.00000
     21     -27.9431      2.00000
     22     -27.9252      2.00000
     23     -27.9250      2.00000
     24     -27.8377      2.00000
     25     -11.5354      2.00000
     26     -11.4455      2.00000
     27     -11.4194      2.00000
     28     -11.3667      2.00000
     29     -11.3352      2.00000
     30     -11.2734      2.00000
     31     -11.2431      2.00000
     32     -11.1923      2.00000
     33     -11.1783      2.00000
     34     -11.1205      2.00000
     35     -11.1133      2.00000
     36     -11.0502      2.00000
     37      -4.3423      2.00000
     38      -4.2649      2.00000
     39      -4.1770      2.00000
     40      -4.0844      2.00000
     41      -3.9711      2.00000
     42      -3.9450      2.00000
     43      -3.8152      2.00000
     44      -3.7595      2.00000
     45      -3.6748      2.00000
     46      -3.5788      2.00000
     47      -3.4539      2.00000
     48      -3.4383      2.00000
     49      -2.8064      2.00000
     50      -2.6837      2.00000
     51      -2.5926      2.00000
     52      -2.5105      2.00000
     53      -2.3951      2.00000
     54      -2.3815      2.00000
     55      -2.3260      2.00000
     56      -2.2917      2.00000
     57      -2.2274      2.00000
     58      -2.1711      2.00000
     59      -2.1167      2.00000
     60      -2.0550      2.00000
     61      -1.9916      2.00000
     62      -1.9843      2.00000
     63      -1.9670      2.00000
     64      -1.9412      2.00000
     65      -1.8770      2.00000
     66      -1.8114      2.00000
     67      -1.2740      2.00000
     68      -1.1265      2.00000
     69      -1.0226      2.00000
     70      -0.9327      2.00000
     71      -0.9208      2.00000
     72      -0.7858      2.00000
     73       2.4618      2.00000
     74       2.5679      2.00000
     75       2.6613      2.00000
     76       2.7538      2.00000
     77       2.7794      2.00000
     78       2.8693      2.00000
     79       4.7370      0.00000
     80       4.8311      0.00000
     81       4.9204      0.00000
     82       4.9619      0.00000
     83       5.0407      0.00000
     84       5.1733      0.00000
     85       5.3042      0.00000
     86       5.3164      0.00000
     87       5.3238      0.00000
     88       5.3936      0.00000
     89       5.4735      0.00000
     90       5.6114      0.00000
     91       6.0574      0.00000
     92       6.1481      0.00000
     93       6.2684      0.00000
     94       6.3775      0.00000
     95       6.4510      0.00000
     96       6.4928      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4790      2.00000
      2     -59.3726      2.00000
      3     -59.2820      2.00000
      4     -59.1923      2.00000
      5     -59.1899      2.00000
      6     -59.1017      2.00000
      7     -28.3426      2.00000
      8     -28.3186      2.00000
      9     -28.2397      2.00000
     10     -28.2162      2.00000
     11     -28.2161      2.00000
     12     -28.1486      2.00000
     13     -28.1247      2.00000
     14     -28.1132      2.00000
     15     -28.0567      2.00000
     16     -28.0530      2.00000
     17     -28.0330      2.00000
     18     -28.0322      2.00000
     19     -28.0219      2.00000
     20     -27.9659      2.00000
     21     -27.9454      2.00000
     22     -27.9301      2.00000
     23     -27.9299      2.00000
     24     -27.8426      2.00000
     25     -11.4761      2.00000
     26     -11.3961      2.00000
     27     -11.3781      2.00000
     28     -11.3352      2.00000
     29     -11.2866      2.00000
     30     -11.2402      2.00000
     31     -11.1956      2.00000
     32     -11.1483      2.00000
     33     -11.1400      2.00000
     34     -11.0851      2.00000
     35     -11.0842      2.00000
     36     -11.0234      2.00000
     37      -4.4059      2.00000
     38      -4.3212      2.00000
     39      -4.2342      2.00000
     40      -4.1411      2.00000
     41      -4.0286      2.00000
     42      -3.9986      2.00000
     43      -3.8824      2.00000
     44      -3.8246      2.00000
     45      -3.7375      2.00000
     46      -3.6412      2.00000
     47      -3.5248      2.00000
     48      -3.5029      2.00000
     49      -2.7805      2.00000
     50      -2.6319      2.00000
     51      -2.5748      2.00000
     52      -2.5163      2.00000
     53      -2.4788      2.00000
     54      -2.3939      2.00000
     55      -2.3347      2.00000
     56      -2.3125      2.00000
     57      -2.3039      2.00000
     58      -2.2219      2.00000
     59      -2.1967      2.00000
     60      -2.0779      2.00000
     61      -2.0373      2.00000
     62      -2.0156      2.00000
     63      -1.9974      2.00000
     64      -1.9736      2.00000
     65      -1.8962      2.00000
     66      -1.8402      2.00000
     67      -1.3012      2.00000
     68      -1.1545      2.00000
     69      -1.0563      2.00000
     70      -0.9590      2.00000
     71      -0.9570      2.00000
     72      -0.8316      2.00000
     73       2.5155      2.00000
     74       2.6272      2.00000
     75       2.7218      2.00000
     76       2.8161      2.00000
     77       2.8430      2.00000
     78       2.9400      2.00000
     79       4.7770      0.00000
     80       4.8865      0.00000
     81       4.9627      0.00000
     82       5.0640      0.00000
     83       5.2762      0.00000
     84       5.2950      0.00000
     85       5.2966      0.00000
     86       5.3541      0.00000
     87       5.4469      0.00000
     88       5.5640      0.00000
     89       5.5714      0.00000
     90       5.6320      0.00000
     91       5.8434      0.00000
     92       5.9025      0.00000
     93       6.0575      0.00000
     94       6.1507      0.00000
     95       6.2868      0.00000
     96       6.3147      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4792      2.00000
      2     -59.3728      2.00000
      3     -59.2822      2.00000
      4     -59.1925      2.00000
      5     -59.1901      2.00000
      6     -59.1019      2.00000
      7     -28.3438      2.00000
      8     -28.3081      2.00000
      9     -28.2410      2.00000
     10     -28.2212      2.00000
     11     -28.2057      2.00000
     12     -28.1498      2.00000
     13     -28.1182      2.00000
     14     -28.1142      2.00000
     15     -28.0580      2.00000
     16     -28.0543      2.00000
     17     -28.0269      2.00000
     18     -28.0225      2.00000
     19     -28.0217      2.00000
     20     -27.9672      2.00000
     21     -27.9351      2.00000
     22     -27.9349      2.00000
     23     -27.9349      2.00000
     24     -27.8476      2.00000
     25     -11.5276      2.00000
     26     -11.4378      2.00000
     27     -11.4127      2.00000
     28     -11.3600      2.00000
     29     -11.3279      2.00000
     30     -11.2665      2.00000
     31     -11.2359      2.00000
     32     -11.1843      2.00000
     33     -11.1718      2.00000
     34     -11.1128      2.00000
     35     -11.1073      2.00000
     36     -11.0443      2.00000
     37      -4.1820      2.00000
     38      -4.1185      2.00000
     39      -4.0314      2.00000
     40      -3.9388      2.00000
     41      -3.8207      2.00000
     42      -3.8082      2.00000
     43      -3.7357      2.00000
     44      -3.6962      2.00000
     45      -3.6128      2.00000
     46      -3.5167      2.00000
     47      -3.3924      2.00000
     48      -3.3908      2.00000
     49      -2.8780      2.00000
     50      -2.7934      2.00000
     51      -2.6893      2.00000
     52      -2.6648      2.00000
     53      -2.5599      2.00000
     54      -2.5276      2.00000
     55      -2.4097      2.00000
     56      -2.4064      2.00000
     57      -2.3613      2.00000
     58      -2.2990      2.00000
     59      -2.2266      2.00000
     60      -2.1679      2.00000
     61      -2.1273      2.00000
     62      -2.1135      2.00000
     63      -2.0985      2.00000
     64      -2.0284      2.00000
     65      -1.9898      2.00000
     66      -1.9551      2.00000
     67      -1.2624      2.00000
     68      -1.1275      2.00000
     69      -1.0252      2.00000
     70      -0.9292      2.00000
     71      -0.9256      2.00000
     72      -0.7910      2.00000
     73       2.5872      2.00000
     74       2.6868      2.00000
     75       2.7788      2.00000
     76       2.8705      2.00000
     77       2.8954      2.00000
     78       2.9767      2.00000
     79       4.6526      0.00000
     80       4.7098      0.00000
     81       4.8228      0.00000
     82       4.8455      0.00000
     83       4.9368      0.00000
     84       5.0645      0.00000
     85       5.1853      0.00000
     86       5.1977      0.00000
     87       5.2361      0.00000
     88       5.2748      0.00000
     89       5.3534      0.00000
     90       5.5065      0.00000
     91       6.1062      0.00000
     92       6.2629      0.00000
     93       6.3769      0.00000
     94       6.4419      0.00000
     95       6.4682      0.00000
     96       6.5373      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4788      2.00000
      2     -59.3724      2.00000
      3     -59.2818      2.00000
      4     -59.1921      2.00000
      5     -59.1897      2.00000
      6     -59.1015      2.00000
      7     -28.3412      2.00000
      8     -28.3042      2.00000
      9     -28.2383      2.00000
     10     -28.2371      2.00000
     11     -28.2018      2.00000
     12     -28.1472      2.00000
     13     -28.1341      2.00000
     14     -28.1104      2.00000
     15     -28.0553      2.00000
     16     -28.0516      2.00000
     17     -28.0428      2.00000
     18     -28.0186      2.00000
     19     -28.0178      2.00000
     20     -27.9645      2.00000
     21     -27.9511      2.00000
     22     -27.9508      2.00000
     23     -27.9311      2.00000
     24     -27.8635      2.00000
     25     -11.4317      2.00000
     26     -11.3625      2.00000
     27     -11.3422      2.00000
     28     -11.3089      2.00000
     29     -11.2475      2.00000
     30     -11.2140      2.00000
     31     -11.1564      2.00000
     32     -11.1226      2.00000
     33     -11.0998      2.00000
     34     -11.0606      2.00000
     35     -11.0539      2.00000
     36     -10.9980      2.00000
     37      -4.1562      2.00000
     38      -4.0834      2.00000
     39      -4.0014      2.00000
     40      -3.9102      2.00000
     41      -3.7898      2.00000
     42      -3.7830      2.00000
     43      -3.7768      2.00000
     44      -3.7582      2.00000
     45      -3.6644      2.00000
     46      -3.5684      2.00000
     47      -3.4676      2.00000
     48      -3.4598      2.00000
     49      -3.0067      2.00000
     50      -2.9752      2.00000
     51      -2.8912      2.00000
     52      -2.8024      2.00000
     53      -2.7054      2.00000
     54      -2.6692      2.00000
     55      -2.6266      2.00000
     56      -2.6026      2.00000
     57      -2.5008      2.00000
     58      -2.4318      2.00000
     59      -2.3852      2.00000
     60      -2.2186      2.00000
     61      -2.1997      2.00000
     62      -2.1607      2.00000
     63      -2.1561      2.00000
     64      -2.1057      2.00000
     65      -2.0217      2.00000
     66      -1.9636      2.00000
     67      -1.2895      2.00000
     68      -1.1711      2.00000
     69      -1.0787      2.00000
     70      -0.9846      2.00000
     71      -0.9669      2.00000
     72      -0.8662      2.00000
     73       2.7734      2.00000
     74       2.8785      2.00000
     75       2.9713      2.00000
     76       3.0637      2.00000
     77       3.0926      2.00000
     78       3.1803      2.00000
     79       4.6724      0.00000
     80       4.7274      0.00000
     81       4.8062      0.00000
     82       4.9012      0.00000
     83       5.0617      0.00000
     84       5.1063      0.00000
     85       5.1432      0.00000
     86       5.1495      0.00000
     87       5.2406      0.00000
     88       5.3329      0.00000
     89       5.3672      0.00000
     90       5.3929      0.00000
     91       5.7854      0.00000
     92       5.9930      0.00000
     93       6.0767      0.00000
     94       6.2893      0.00000
     95       6.2983      0.00000
     96       6.3406      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4786      2.00000
      2     -59.3722      2.00000
      3     -59.2816      2.00000
      4     -59.1920      2.00000
      5     -59.1895      2.00000
      6     -59.1014      2.00000
      7     -28.3401      2.00000
      8     -28.2953      2.00000
      9     -28.2508      2.00000
     10     -28.2373      2.00000
     11     -28.1929      2.00000
     12     -28.1478      2.00000
     13     -28.1461      2.00000
     14     -28.1015      2.00000
     15     -28.0565      2.00000
     16     -28.0543      2.00000
     17     -28.0506      2.00000
     18     -28.0098      2.00000
     19     -28.0089      2.00000
     20     -27.9648      2.00000
     21     -27.9645      2.00000
     22     -27.9635      2.00000
     23     -27.9222      2.00000
     24     -27.8772      2.00000
     25     -11.3933      2.00000
     26     -11.3377      2.00000
     27     -11.3172      2.00000
     28     -11.2839      2.00000
     29     -11.2201      2.00000
     30     -11.1897      2.00000
     31     -11.1287      2.00000
     32     -11.0990      2.00000
     33     -11.0674      2.00000
     34     -11.0418      2.00000
     35     -11.0342      2.00000
     36     -10.9768      2.00000
     37      -3.9875      2.00000
     38      -3.9753      2.00000
     39      -3.8849      2.00000
     40      -3.7913      2.00000
     41      -3.7474      2.00000
     42      -3.7285      2.00000
     43      -3.6721      2.00000
     44      -3.6325      2.00000
     45      -3.6302      2.00000
     46      -3.5161      2.00000
     47      -3.4707      2.00000
     48      -3.4663      2.00000
     49      -3.2319      2.00000
     50      -3.2216      2.00000
     51      -3.1348      2.00000
     52      -3.0327      2.00000
     53      -2.9160      2.00000
     54      -2.8925      2.00000
     55      -2.7916      2.00000
     56      -2.6884      2.00000
     57      -2.5982      2.00000
     58      -2.5173      2.00000
     59      -2.3966      2.00000
     60      -2.3042      2.00000
     61      -2.2370      2.00000
     62      -2.2122      2.00000
     63      -2.1446      2.00000
     64      -2.1244      2.00000
     65      -2.0357      2.00000
     66      -1.9708      2.00000
     67      -1.2879      2.00000
     68      -1.1881      2.00000
     69      -1.0983      2.00000
     70      -1.0066      2.00000
     71      -0.9780      2.00000
     72      -0.8972      2.00000
     73       2.9310      2.00000
     74       3.0287      2.00000
     75       3.1208      2.00000
     76       3.2118      2.00000
     77       3.2455      2.00000
     78       3.3258      2.00000
     79       4.6074      0.00000
     80       4.6767      0.00000
     81       4.7611      0.00000
     82       4.8561      0.00000
     83       4.9216      0.00000
     84       5.0244      0.00000
     85       5.0880      0.00000
     86       5.0919      0.00000
     87       5.1302      0.00000
     88       5.2027      0.00000
     89       5.2156      0.00000
     90       5.2977      0.00000
     91       5.8928      0.00000
     92       6.0100      0.00000
     93       6.0376      0.00000
     94       6.1875      0.00000
     95       6.2487      0.00000
     96       6.4341      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
 
 pseudopotential strength for first ion, spin component:           1
 65.816  69.439  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.439  73.265  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.006   0.000  -0.000  22.665   0.000  -0.000
  0.081   0.086   0.000  17.006  -0.000   0.000  22.665  -0.000
  0.000   0.000  -0.000  -0.000  17.006  -0.000  -0.000  22.665
 -0.000  -0.000  22.665   0.000  -0.000  30.216   0.000  -0.000
  0.109   0.115   0.000  22.665  -0.000   0.000  30.216  -0.000
  0.000   0.000  -0.000  -0.000  22.665  -0.000  -0.000  30.216
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.729  -5.036  -0.000  -3.015   0.000   0.000   0.856  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910  -0.000  -0.000  -0.942   0.000   0.000  -0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.932   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246   0.000  -0.000  -1.267   0.000  -0.000   0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.932  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145   0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.856  -0.942   0.000  -1.267   0.000   0.000   0.489   0.000   0.000   0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000  -0.000   0.171   0.000   0.000  -0.045  -0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.438
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.535 111.167
 
    CHARGE:  cpu time    0.7361: real time    0.7377
    FORLOC:  cpu time    0.0112: real time    0.0112
    FORNL :  cpu time    6.2038: real time    6.2158
    STRESS:  cpu time   19.5011: real time   19.5398
    FORCOR:  cpu time    0.1058: real time    0.1060
    FORHAR:  cpu time    0.0344: real time    0.0345
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.11592

 E6    (eV) :    -2.0129
 E8    (eV) :    -3.1030
 % E8        : 60.65
    FORVDW:  cpu time    0.0710: real time    0.0738

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   215.84498   215.84498   215.84498
  Ewald  255020.27995255020.27995************    -0.00000     0.00000    -0.00000
  Hartree257673.69517257673.69517************     0.00000    -0.00000     0.00000
  E(xc)    -663.65011  -663.65011  -665.31571    -0.00000     0.00000    -0.00000
  Local  ************************515663.65878    -0.00013     0.00000    -0.00000
  n-local  1360.41015  1369.28680  1381.61037   -25.96750     0.19880    -0.02347
  augment  -408.20695  -408.20679  -408.97346     0.00014    -0.00000     0.00000
  Kinetic  2334.33601  2385.00263  2319.79387   -73.44113    -0.57016    -1.94901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65911    -4.65911    -4.27790    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16355    42.16355    45.82413     0.00000    -0.00000     0.00000
  in kB      75.76775    75.76775    82.34581     0.00000    -0.00000     0.00000
  external pressure =       77.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      891.59
      direct lattice vectors                 reciprocal lattice vectors
     3.539272129 -0.000000000  0.000000000     0.282543971  0.163126837 -0.000000000
    -1.769636064  3.065099574  0.000000000     0.000000000  0.326253675 -0.000000000
     0.000000000  0.000000000 82.187316729     0.000000000  0.000000000  0.012167328

  length of vectors
     3.539272129  3.539272129 82.187316729     0.326253675  0.326253675  0.012167328


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.112E-06 -.550E-07 0.413E+04   0.757E-07 -.422E-07 -.413E+04   0.694E-17 0.140E-16 0.809E+00   0.839E-08 -.485E-08 -.418E-01
   0.997E-07 -.151E-07 0.281E+04   0.794E-07 -.443E-07 -.281E+04   0.694E-17 -.236E-18 -.116E+01   0.628E-08 -.362E-08 0.363E-01
   -.800E-06 0.431E-06 0.262E+04   -.151E-06 0.889E-07 -.262E+04   0.867E-18 0.282E-17 0.110E+01   0.691E-08 -.399E-08 -.376E-01
   -.713E-06 0.417E-06 0.130E+04   -.154E-06 0.904E-07 -.130E+04   -.694E-17 0.136E-16 -.113E+01   0.729E-08 -.421E-08 0.381E-01
   0.926E-06 -.602E-06 0.112E+04   0.818E-07 -.458E-07 -.112E+04   -.759E-18 0.206E-17 0.108E+01   0.693E-08 -.400E-08 -.395E-01
   0.931E-06 -.559E-06 -.204E+03   0.795E-07 -.443E-07 0.207E+03   0.694E-17 -.232E-18 -.115E+01   0.728E-08 -.420E-08 0.383E-01
   0.252E-07 -.884E-07 -.388E+03   0.737E-07 -.411E-07 0.385E+03   -.542E-19 0.266E-17 0.108E+01   0.729E-08 -.421E-08 -.429E-01
   0.759E-07 -.653E-07 -.171E+04   0.792E-07 -.442E-07 0.171E+04   0.000E+00 -.230E-18 -.113E+01   0.730E-08 -.422E-08 0.393E-01
   -.778E-06 0.393E-06 -.189E+04   -.151E-06 0.886E-07 0.189E+04   -.152E-17 0.304E-17 0.108E+01   0.716E-08 -.413E-08 -.429E-01
   -.750E-06 0.436E-06 -.321E+04   -.148E-06 0.872E-07 0.321E+04   -.104E-16 -.148E-18 -.729E+00   0.107E-07 -.619E-08 0.505E-01
   0.944E-06 -.544E-06 -.163E+04   0.765E-07 -.426E-07 0.162E+04   0.000E+00 0.709E-17 0.750E+00   0.971E-08 -.561E-08 -.471E-01
   0.955E-06 -.513E-06 -.294E+04   0.757E-07 -.422E-07 0.295E+04   -.347E-17 -.140E-16 -.797E+00   0.104E-07 -.599E-08 0.456E-01
   -.285E-05 0.161E-05 0.595E+04   -.152E-06 0.849E-07 -.595E+04   -.347E-17 0.585E-21 0.288E-02   -.118E-07 0.680E-08 -.109E-01
   0.286E-05 -.167E-05 0.336E+04   0.297E-06 -.175E-06 -.336E+04   -.694E-17 -.139E-16 -.310E-01   -.102E-07 0.589E-08 0.260E-04
   -.671E-07 0.212E-07 0.781E+03   -.153E-06 0.852E-07 -.781E+03   0.347E-17 0.139E-16 -.255E-01   -.117E-07 0.674E-08 -.175E-03
   -.284E-05 0.163E-05 -.180E+04   -.153E-06 0.855E-07 0.180E+04   0.000E+00 0.139E-16 -.281E-01   -.865E-08 0.499E-08 -.157E-02
   0.290E-05 -.166E-05 -.437E+04   0.297E-06 -.174E-06 0.437E+04   0.347E-17 -.683E-20 -.337E-01   -.655E-08 0.378E-08 0.120E-01
   -.137E-07 0.267E-07 -.392E+04   -.152E-06 0.849E-07 0.392E+04   0.000E+00 0.139E-16 0.106E-01   -.137E-07 0.789E-08 -.208E-02
 -----------------------------------------------------------------------------------------------
   0.101E-05 -.808E-06 0.311E+00   0.730E-13 -.272E-12 0.000E+00   -.493E-17 0.582E-16 -.320E+00   0.331E-07 -.191E-07 -.670E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.943576
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751301
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.719845
      1.76964      1.02170     15.67418         0.000000      0.000000      1.750161
     -0.00000      2.04340     18.93305        -0.000000     -0.000000     -1.741603
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.736590
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.743448
      0.00000      0.00000     29.50328        -0.000000      0.000000      1.746260
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.765928
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.019216
     -0.00000      2.04340     47.66285        -0.000000     -0.000000     -2.035389
     -0.00000      2.04340     51.32253         0.000000      0.000000      1.972610
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.041887
     -0.00000      2.04340     13.84784        -0.000000      0.000000      0.001727
      0.00000      0.00000     20.76013        -0.000000     -0.000000     -0.000458
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.008382
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.040757
      0.00000      0.00000     49.49002         0.000000      0.000000      0.063408
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.015244


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.55363214 eV

  energy  without entropy=     -107.55363213  energy(sigma->0) =     -107.55363213
 


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


    POTLOK:  cpu time    0.3153: real time    0.3158


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


     LOOP+:  cpu time  686.9650: real time  688.4278
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.438
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.535 111.167
 

 total amount of memory used by VASP MPI-rank0   112997. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4668. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      698.206
                            User time (sec):      673.031
                          System time (sec):       25.175
                         Elapsed time (sec):      700.280
  
                   Maximum memory used (kb):      237636.
                   Average memory used (kb):           0.
  
                          Minor page faults:        88419
                          Major page faults:            0
                 Voluntary context switches:          741
