 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:42:49
 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_d20             
  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  0.726-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.770-  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  0.748-  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_d20             

 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  0.72593744
   0.33333333  0.66666667  0.77046593
   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  0.74816920
 
 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 59.66285025
  -0.00000000  2.04339972 63.32252757
   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 61.49001938
 


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


 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   :       9915.05 KBytes
  max/ min on nodes  :       2522.94       2428.67


 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   112995. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4666. 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    0.0013: real time    0.0016


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


    POTLOK:  cpu time    0.0582: real time    0.0595
    SETDIJ:  cpu time    0.1741: real time    0.1744
     EDDAV:  cpu time    7.7825: real time    7.7878
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    8.0160: real time    8.0229

 eigenvalue-minimisations  :  8528
 total energy-change (2. order) : 0.1235043E+04  (-0.6607471E+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  =    195748.38468196
  -Hartree energ DENC   =   -206243.35446246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933601
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01070149
  eigenvalues    EBANDS =      -865.49677083
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1235.04340526 eV

  energy without entropy =     1235.05410675  energy(sigma->0) =     1235.04875600


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




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


     EDDAV:  cpu time    9.2456: real time    9.2514
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    9.2468: real time    9.2525

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) :-0.1232063E+04  (-0.1202857E+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  =    195748.38468196
  -Hartree energ DENC   =   -206243.35446246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933601
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00179594
  eigenvalues    EBANDS =     -2097.56843341
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.98064823 eV

  energy without entropy =        2.98244417  energy(sigma->0) =        2.98154620


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




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


     EDDAV:  cpu time    8.8333: real time    8.8392
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    8.8338: real time    8.8397

 eigenvalue-minimisations  :  8440
 total energy-change (2. order) :-0.1061088E+03  (-0.1052433E+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  =    195748.38468196
  -Hartree energ DENC   =   -206243.35446246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933601
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.67906536
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.12818778 eV

  energy without entropy =     -103.12818778  energy(sigma->0) =     -103.12818778


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




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


     EDDAV:  cpu time    8.6510: real time    8.6565
       DOS:  cpu time    0.0005: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    8.6514: real time    8.6569

 eigenvalue-minimisations  :  9480
 total energy-change (2. order) :-0.4226909E+01  (-0.4207843E+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  =    195748.38468196
  -Hartree energ DENC   =   -206243.35446246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933601
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.90597434
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35509676 eV

  energy without entropy =     -107.35509676  energy(sigma->0) =     -107.35509676


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




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


     EDDAV:  cpu time    8.7878: real time    8.7933
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.3696: real time    0.3697
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    9.1594: real time    9.1651

 eigenvalue-minimisations  :  9944
 total energy-change (2. order) :-0.1335716E+00  (-0.1333634E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.8330070 magnetization 

 Broyden mixing:
  rms(total) = 0.23293E+01    rms(broyden)= 0.23293E+01
  rms(prec ) = 0.23333E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206243.35446246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933601
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.03954598
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48866840 eV

  energy without entropy =     -107.48866840  energy(sigma->0) =     -107.48866840


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




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


    POTLOK:  cpu time    0.0477: real time    0.0482
    SETDIJ:  cpu time    0.1738: real time    0.1742
     EDDAV:  cpu time    7.6836: real time    7.6884
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.3679: real time    0.3681
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    8.2750: real time    8.2808

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) : 0.1858759E+01  (-0.1144524E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.7745520 magnetization 

 Broyden mixing:
  rms(total) = 0.18662E+01    rms(broyden)= 0.18662E+01
  rms(prec ) = 0.18694E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4220
  4.4220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206278.76491532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33137260
  PAW double counting   =      9723.07152465    -9266.98728854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2169.37478393
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62990891 eV

  energy without entropy =     -105.62990891  energy(sigma->0) =     -105.62990891


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




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


    POTLOK:  cpu time    0.0464: real time    0.0465
    SETDIJ:  cpu time    0.1735: real time    0.1735
     EDDAV:  cpu time    7.4825: real time    7.4872
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.3673: real time    0.3674
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    8.0719: real time    8.0769

 eigenvalue-minimisations  :  8136
 total energy-change (2. order) : 0.2919254E+01  (-0.1175305E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4591136 magnetization 

 Broyden mixing:
  rms(total) = 0.71849E+00    rms(broyden)= 0.71849E+00
  rms(prec ) = 0.72005E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9599
  1.3604  6.5594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206363.04277347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.06930355
  PAW double counting   =     10750.35153302   -10298.19620166
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2076.98669765
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71065471 eV

  energy without entropy =     -102.71065459  energy(sigma->0) =     -102.71065465


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




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


    POTLOK:  cpu time    0.0464: real time    0.0464
    SETDIJ:  cpu time    0.1734: real time    0.1734
     EDDAV:  cpu time    7.9354: real time    7.9405
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.3674: real time    0.3675
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    8.5251: real time    8.5304

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) : 0.3345821E-01  (-0.3292773E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2177425 magnetization 

 Broyden mixing:
  rms(total) = 0.49243E+00    rms(broyden)= 0.49243E+00
  rms(prec ) = 0.49375E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5225
  8.1289  1.2193  1.2193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206346.16061667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49033293
  PAW double counting   =     11409.05605290   -10958.72231390
  entropy T*S    EENTRO =        -0.00001134
  eigenvalues    EBANDS =     -2091.43482204
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67719650 eV

  energy without entropy =     -102.67718516  energy(sigma->0) =     -102.67719083


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




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


    POTLOK:  cpu time    0.0468: real time    0.0468
    SETDIJ:  cpu time    0.1734: real time    0.1735
     EDDAV:  cpu time    8.6402: real time    8.6456
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.3690: real time    0.3692
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    9.2321: real time    9.2378

 eigenvalue-minimisations  :  9744
 total energy-change (2. order) :-0.1529313E+00  (-0.4631268E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0892486 magnetization 

 Broyden mixing:
  rms(total) = 0.35951E+00    rms(broyden)= 0.35951E+00
  rms(prec ) = 0.36138E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4494
  9.1042  1.0473  1.8230  1.8230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206339.42844215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32878319
  PAW double counting   =     11851.51142895   -11401.85952060
  entropy T*S    EENTRO =        -0.00001249
  eigenvalues    EBANDS =     -2097.47654629
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83012775 eV

  energy without entropy =     -102.83011527  energy(sigma->0) =     -102.83012151


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




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


    POTLOK:  cpu time    0.0478: real time    0.0483
    SETDIJ:  cpu time    0.1737: real time    0.1741
     EDDAV:  cpu time    7.5946: real time    7.5994
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.3677: real time    0.3678
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    8.1863: real time    8.1921

 eigenvalue-minimisations  :  8272
 total energy-change (2. order) : 0.1779611E+00  (-0.1622224E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1239428 magnetization 

 Broyden mixing:
  rms(total) = 0.24889E+00    rms(broyden)= 0.24889E+00
  rms(prec ) = 0.25027E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6836
  9.8540  4.5696  2.0214  0.9866  0.9866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206327.02906277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56609160
  PAW double counting   =     12186.29678883   -11736.16412108
  entropy T*S    EENTRO =        -0.00000060
  eigenvalues    EBANDS =     -2110.41604429
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65216669 eV

  energy without entropy =     -102.65216608  energy(sigma->0) =     -102.65216638


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




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


    POTLOK:  cpu time    0.0476: real time    0.0476
    SETDIJ:  cpu time    0.1738: real time    0.1738
     EDDAV:  cpu time    7.5122: real time    7.5168
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3676: real time    0.3677
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    8.1035: real time    8.1084

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.2186867E+00  (-0.8634063E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3252277 magnetization 

 Broyden mixing:
  rms(total) = 0.14803E+00    rms(broyden)= 0.14803E+00
  rms(prec ) = 0.14807E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1156
  9.8643  4.5624  2.0796  0.9768  0.9768  0.2334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206320.05983251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19341819
  PAW double counting   =     12479.02450353   -12027.39292091
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.29282990
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43347997 eV

  energy without entropy =     -102.43347997  energy(sigma->0) =     -102.43347997


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




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


    POTLOK:  cpu time    0.0470: real time    0.0471
    SETDIJ:  cpu time    0.1736: real time    0.1736
     EDDAV:  cpu time    8.0132: real time    8.0181
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3676: real time    0.3677
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    8.6038: real time    8.6090

 eigenvalue-minimisations  :  8864
 total energy-change (2. order) :-0.9051498E-02  (-0.8816930E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3376762 magnetization 

 Broyden mixing:
  rms(total) = 0.48584E-01    rms(broyden)= 0.48583E-01
  rms(prec ) = 0.48835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7049
  9.3689  4.6917  1.9926  0.9524  0.9524  0.4883  0.4883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206321.08340913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20460872
  PAW double counting   =     12485.43099144   -12033.78393934
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.30496478
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44253147 eV

  energy without entropy =     -102.44253146  energy(sigma->0) =     -102.44253147


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




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


    POTLOK:  cpu time    0.0469: real time    0.0469
    SETDIJ:  cpu time    0.1735: real time    0.1736
     EDDAV:  cpu time    7.7098: real time    7.7146
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3677: real time    0.3679
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    8.3004: real time    8.3055

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) : 0.3976337E-02  (-0.8741705E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3369882 magnetization 

 Broyden mixing:
  rms(total) = 0.69064E-01    rms(broyden)= 0.69064E-01
  rms(prec ) = 0.69104E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6319
  9.3869  4.4388  2.2378  1.3994  1.3994  0.9221  0.9221  0.3484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206317.82822905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19252608
  PAW double counting   =     12422.03102433   -11970.36374936
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2121.56430875
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43855514 eV

  energy without entropy =     -102.43855513  energy(sigma->0) =     -102.43855513


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




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


    POTLOK:  cpu time    0.0474: real time    0.0474
    SETDIJ:  cpu time    0.1735: real time    0.1735
     EDDAV:  cpu time    7.8600: real time    7.8648
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.3690: real time    0.3692
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    8.4527: real time    8.4577

 eigenvalue-minimisations  :  8648
 total energy-change (2. order) :-0.7248263E-04  (-0.2097617E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3255921 magnetization 

 Broyden mixing:
  rms(total) = 0.48474E-01    rms(broyden)= 0.48474E-01
  rms(prec ) = 0.48520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9848
 10.0694  5.9781  4.3788  1.5897  1.5897  1.0488  1.0036  0.8457  0.3597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.56478976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18601724
  PAW double counting   =     12418.85726902   -11967.23582279
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.77548295
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43862762 eV

  energy without entropy =     -102.43862761  energy(sigma->0) =     -102.43862761


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




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


    POTLOK:  cpu time    0.0475: real time    0.0477
    SETDIJ:  cpu time    0.1739: real time    0.1741
     EDDAV:  cpu time    7.5769: real time    7.5814
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3679: real time    0.3681
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    8.1688: real time    8.1740

 eigenvalue-minimisations  :  8264
 total energy-change (2. order) : 0.7524017E-03  (-0.6003894E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3257766 magnetization 

 Broyden mixing:
  rms(total) = 0.38226E-01    rms(broyden)= 0.38226E-01
  rms(prec ) = 0.38234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0196
  9.9301  7.8190  4.7321  1.8828  1.3292  1.3292  1.0426  0.8863  0.8863  0.3582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.82285518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25455076
  PAW double counting   =     12453.32736353   -12001.62577665
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.66533930
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43787522 eV

  energy without entropy =     -102.43787521  energy(sigma->0) =     -102.43787521


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




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


    POTLOK:  cpu time    0.0474: real time    0.0474
    SETDIJ:  cpu time    0.1737: real time    0.1738
     EDDAV:  cpu time    8.1322: real time    8.1371
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3672: real time    0.3674
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    8.7233: real time    8.7284

 eigenvalue-minimisations  :  9048
 total energy-change (2. order) :-0.1747675E-03  (-0.1284393E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3161643 magnetization 

 Broyden mixing:
  rms(total) = 0.37841E-01    rms(broyden)= 0.37841E-01
  rms(prec ) = 0.37859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7987
  9.9648  7.8597  4.8180  1.8713  1.3300  1.3300  1.1161  0.8922  0.8922  0.3560
  0.3560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.93054332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25030877
  PAW double counting   =     12438.69175734   -11987.01780690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.52594751
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43804998 eV

  energy without entropy =     -102.43804998  energy(sigma->0) =     -102.43804998


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




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


    POTLOK:  cpu time    0.0470: real time    0.0470
    SETDIJ:  cpu time    0.1737: real time    0.1737
     EDDAV:  cpu time    7.8849: real time    7.8897
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3673: real time    0.3674
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    8.4757: real time    8.4807

 eigenvalue-minimisations  :  8568
 total energy-change (2. order) :-0.4627862E-05  (-0.1201400E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3146862 magnetization 

 Broyden mixing:
  rms(total) = 0.37416E-01    rms(broyden)= 0.37416E-01
  rms(prec ) = 0.37434E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6298
  9.9015  7.8780  4.7909  1.9135  1.3574  1.3574  1.0795  0.8900  0.8900  0.3582
  0.5704  0.5704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.99328644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24766543
  PAW double counting   =     12439.28095897   -11987.61527159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.45230261
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43805461 eV

  energy without entropy =     -102.43805461  energy(sigma->0) =     -102.43805461


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




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


    POTLOK:  cpu time    0.0469: real time    0.0469
    SETDIJ:  cpu time    0.1736: real time    0.1736
     EDDAV:  cpu time    7.2356: real time    7.2401
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3674: real time    0.3675
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    7.8262: real time    7.8310

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.1661394E-04  (-0.2097660E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3152371 magnetization 

 Broyden mixing:
  rms(total) = 0.38250E-01    rms(broyden)= 0.38250E-01
  rms(prec ) = 0.38268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8780
  9.4632  9.1017  5.0586  3.6402  2.0257  2.0257  1.1428  1.1428  1.0546  0.8854
  0.8854  0.3583  0.6296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.78784618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24781510
  PAW double counting   =     12440.06150607   -11988.39346182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.66023279
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43803800 eV

  energy without entropy =     -102.43803799  energy(sigma->0) =     -102.43803800


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




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


    POTLOK:  cpu time    0.0472: real time    0.0473
    SETDIJ:  cpu time    0.1736: real time    0.1737
     EDDAV:  cpu time    7.4917: real time    7.4964
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3676: real time    0.3677
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    8.0832: real time    8.0881

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.1948946E-03  (-0.3020207E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3188251 magnetization 

 Broyden mixing:
  rms(total) = 0.28930E-01    rms(broyden)= 0.28930E-01
  rms(prec ) = 0.28938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8184
  9.9080  8.9966  5.2156  3.7905  2.5081  1.9716  1.1796  1.1796  0.3583  1.1035
  0.9089  0.9089  0.7143  0.7143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.45757249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24861934
  PAW double counting   =     12454.02701984   -12002.36126944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.98882197
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43784310 eV

  energy without entropy =     -102.43784310  energy(sigma->0) =     -102.43784310


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




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


    POTLOK:  cpu time    0.0478: real time    0.0478
    SETDIJ:  cpu time    0.1735: real time    0.1736
     EDDAV:  cpu time    7.3010: real time    7.3055
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3675: real time    0.3676
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    7.8929: real time    7.8977

 eigenvalue-minimisations  :  7864
 total energy-change (2. order) : 0.1713985E-04  (-0.9655901E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3209221 magnetization 

 Broyden mixing:
  rms(total) = 0.26625E-01    rms(broyden)= 0.26625E-01
  rms(prec ) = 0.26631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6859
 10.2477  8.6125  5.4773  4.1699  2.0685  2.0685  1.1628  1.1628  1.1236  0.9191
  0.9191  0.7304  0.7304  0.3583  0.5369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.45226319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25013504
  PAW double counting   =     12458.98986951   -12007.32351474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.99623422
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782596 eV

  energy without entropy =     -102.43782596  energy(sigma->0) =     -102.43782596


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




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


    POTLOK:  cpu time    0.0482: real time    0.0483
    SETDIJ:  cpu time    0.1736: real time    0.1737
     EDDAV:  cpu time    8.6453: real time    8.6506
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3675: real time    0.3676
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    9.2378: real time    9.2434

 eigenvalue-minimisations  :  8552
 total energy-change (2. order) : 0.8968349E-05  (-0.8667723E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3214973 magnetization 

 Broyden mixing:
  rms(total) = 0.25193E-01    rms(broyden)= 0.25193E-01
  rms(prec ) = 0.25197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5700
 10.2123  8.3781  5.7321  4.3151  1.9856  1.9856  1.1826  1.0565  1.0565  0.9171
  0.9171  0.8509  0.8509  0.3583  0.6605  0.6605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.47816992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25063230
  PAW double counting   =     12461.69612579   -12010.02929515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.97129164
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43781699 eV

  energy without entropy =     -102.43781699  energy(sigma->0) =     -102.43781699


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




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


    POTLOK:  cpu time    0.0476: real time    0.0476
    SETDIJ:  cpu time    0.1737: real time    0.1738
     EDDAV:  cpu time    5.9142: real time    5.9179
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3676: real time    0.3678
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    6.5065: real time    6.5104

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) : 0.3377398E-05  (-0.1941570E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3218162 magnetization 

 Broyden mixing:
  rms(total) = 0.24854E-01    rms(broyden)= 0.24854E-01
  rms(prec ) = 0.24858E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6629
 10.2714  8.3246  6.0567  4.3711  2.7131  2.7131  1.6416  1.3898  1.3898  0.3583
  1.0390  1.0390  0.9207  0.9207  0.7586  0.6810  0.6810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.47270817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25031407
  PAW double counting   =     12462.52873707   -12010.86183014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.97650807
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43781362 eV

  energy without entropy =     -102.43781361  energy(sigma->0) =     -102.43781361


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




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


    POTLOK:  cpu time    0.0477: real time    0.0477
    SETDIJ:  cpu time    0.1736: real time    0.1736
     EDDAV:  cpu time    6.7867: real time    6.7909
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3691: real time    0.3693
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    7.3807: real time    7.3852

 eigenvalue-minimisations  :  7152
 total energy-change (2. order) : 0.1172898E-04  (-0.4702971E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3220141 magnetization 

 Broyden mixing:
  rms(total) = 0.22188E-01    rms(broyden)= 0.22188E-01
  rms(prec ) = 0.22191E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7424
 10.3913  8.8559  6.7593  4.9201  3.3785  3.3785  1.5991  1.5991  0.3583  1.1569
  1.1569  0.9882  0.9882  0.9368  0.8000  0.8000  0.6483  0.6483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.61962940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25002385
  PAW double counting   =     12464.96359145   -12013.29687722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.82909219
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43780189 eV

  energy without entropy =     -102.43780188  energy(sigma->0) =     -102.43780189


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




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


    POTLOK:  cpu time    0.0486: real time    0.0489
    SETDIJ:  cpu time    0.1737: real time    0.1741
     EDDAV:  cpu time    7.3230: real time    7.3276
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.3677: real time    0.3678
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    7.9164: real time    7.9218

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) : 0.7928838E-05  (-0.6783150E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224514 magnetization 

 Broyden mixing:
  rms(total) = 0.19861E-01    rms(broyden)= 0.19861E-01
  rms(prec ) = 0.19864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6338
 10.4639  9.0184  6.1126  4.6687  3.4231  3.4231  1.7331  1.7331  1.1742  1.1742
  0.3583  1.0398  1.0398  0.9341  0.8687  0.8687  0.6833  0.6833  0.6408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.67162557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25010711
  PAW double counting   =     12467.68387461   -12016.01616003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.77817170
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43779396 eV

  energy without entropy =     -102.43779396  energy(sigma->0) =     -102.43779396


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




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


    POTLOK:  cpu time    0.0478: real time    0.0478
    SETDIJ:  cpu time    0.1738: real time    0.1739
     EDDAV:  cpu time    4.9981: real time    5.0012
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    5.2204: real time    5.2236

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) : 0.2163142E-06  (-0.8011661E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224514 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    195748.38468196
  -Hartree energ DENC   =   -206318.66826800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25026164
  PAW double counting   =     12467.88861361   -12016.22107597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.78150665
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43779374 eV

  energy without entropy =     -102.43779374  energy(sigma->0) =     -102.43779374


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8635       2 -94.8884       3 -94.8064       4 -94.7868       5 -94.7110
       6 -94.6938       7 -94.6190       8 -94.6029       9 -94.5272      10 -94.4954
      11 -94.6827      12 -94.6781      13 -68.1547      14 -68.0462      15 -67.9560
      16 -67.8636      17 -67.7755      18 -67.9740
 
 
 
 E-fermi :   3.5020     XC(G=0):  -5.5861     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4824      2.00000
      2     -59.3760      2.00000
      3     -59.3013      2.00000
      4     -59.2853      2.00000
      5     -59.1931      2.00000
      6     -59.1049      2.00000
      7     -28.4101      2.00000
      8     -28.3078      2.00000
      9     -28.2261      2.00000
     10     -28.2165      2.00000
     11     -28.1246      2.00000
     12     -28.0860      2.00000
     13     -28.0860      2.00000
     14     -28.0337      2.00000
     15     -27.9826      2.00000
     16     -27.9826      2.00000
     17     -27.9054      2.00000
     18     -27.9054      2.00000
     19     -27.8913      2.00000
     20     -27.8913      2.00000
     21     -27.7994      2.00000
     22     -27.7994      2.00000
     23     -27.7118      2.00000
     24     -27.7118      2.00000
     25     -13.3536      2.00000
     26     -13.2243      2.00000
     27     -13.1278      2.00000
     28     -13.0613      2.00000
     29     -13.0251      2.00000
     30     -12.8736      2.00000
     31     -12.5014      2.00000
     32     -12.3381      2.00000
     33     -12.2153      2.00000
     34     -12.1923      2.00000
     35     -12.0956      2.00000
     36     -11.9459      2.00000
     37      -5.0433      2.00000
     38      -4.7952      2.00000
     39      -4.4906      2.00000
     40      -4.3227      2.00000
     41      -4.1266      2.00000
     42      -3.7641      2.00000
     43      -2.3725      2.00000
     44      -1.8749      2.00000
     45      -1.4443      2.00000
     46      -1.2952      2.00000
     47      -0.7146      2.00000
     48      -0.2289      2.00000
     49      -0.0994      2.00000
     50      -0.0994      2.00000
     51      -0.0215      2.00000
     52      -0.0215      2.00000
     53       0.0716      2.00000
     54       0.0716      2.00000
     55       0.1093      2.00000
     56       0.1093      2.00000
     57       0.1623      2.00000
     58       0.1623      2.00000
     59       0.2682      2.00000
     60       0.2682      2.00000
     61       0.4682      2.00000
     62       0.4682      2.00000
     63       0.5512      2.00000
     64       0.5512      2.00000
     65       0.6436      2.00000
     66       0.6436      2.00000
     67       0.6816      2.00000
     68       0.6816      2.00000
     69       0.7364      2.00000
     70       0.7364      2.00000
     71       0.8476      2.00000
     72       0.8476      2.00000
     73       1.9953      2.00000
     74       2.2833      2.00000
     75       2.3129      2.00000
     76       2.5669      2.00000
     77       2.8133      2.00000
     78       3.0159      2.00000
     79       4.8136      0.00000
     80       4.8136      0.00000
     81       4.9147      0.00000
     82       4.9147      0.00000
     83       4.9322      0.00000
     84       4.9324      0.00000
     85       5.0065      0.00000
     86       5.0070      0.00000
     87       5.0424      0.00000
     88       5.0463      0.00000
     89       5.0533      0.00000
     90       5.0550      0.00000
     91       5.1023      0.00000
     92       5.1061      0.00000
     93       5.1348      0.00000
     94       5.1369      0.00000
     95       5.1505      0.00000
     96       5.1917      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4821      2.00000
      2     -59.3757      2.00000
      3     -59.3010      2.00000
      4     -59.2850      2.00000
      5     -59.1928      2.00000
      6     -59.1046      2.00000
      7     -28.4081      2.00000
      8     -28.3058      2.00000
      9     -28.2240      2.00000
     10     -28.2145      2.00000
     11     -28.1226      2.00000
     12     -28.0943      2.00000
     13     -28.0879      2.00000
     14     -28.0316      2.00000
     15     -27.9908      2.00000
     16     -27.9845      2.00000
     17     -27.9136      2.00000
     18     -27.9073      2.00000
     19     -27.8996      2.00000
     20     -27.8932      2.00000
     21     -27.8077      2.00000
     22     -27.8013      2.00000
     23     -27.7201      2.00000
     24     -27.7137      2.00000
     25     -13.3142      2.00000
     26     -13.1851      2.00000
     27     -13.0888      2.00000
     28     -13.0221      2.00000
     29     -12.9862      2.00000
     30     -12.8348      2.00000
     31     -12.4774      2.00000
     32     -12.3150      2.00000
     33     -12.1932      2.00000
     34     -12.1704      2.00000
     35     -12.0742      2.00000
     36     -11.9252      2.00000
     37      -4.9939      2.00000
     38      -4.7470      2.00000
     39      -4.4442      2.00000
     40      -4.2739      2.00000
     41      -4.0813      2.00000
     42      -3.7184      2.00000
     43      -2.3733      2.00000
     44      -1.8785      2.00000
     45      -1.4565      2.00000
     46      -1.3067      2.00000
     47      -0.7404      2.00000
     48      -0.3176      2.00000
     49      -0.2761      2.00000
     50      -0.2353      2.00000
     51      -0.1440      2.00000
     52      -0.1050      2.00000
     53      -0.0998      2.00000
     54      -0.0532      2.00000
     55      -0.0193      2.00000
     56       0.0548      2.00000
     57       0.0727      2.00000
     58       0.1123      2.00000
     59       0.1636      2.00000
     60       0.2712      2.00000
     61       0.3062      2.00000
     62       0.3855      2.00000
     63       0.3940      2.00000
     64       0.4712      2.00000
     65       0.4858      2.00000
     66       0.5206      2.00000
     67       0.5633      2.00000
     68       0.5783      2.00000
     69       0.6001      2.00000
     70       0.6566      2.00000
     71       0.6901      2.00000
     72       0.7681      2.00000
     73       2.0219      2.00000
     74       2.2995      2.00000
     75       2.3336      2.00000
     76       2.5652      2.00000
     77       2.7944      2.00000
     78       2.9885      2.00000
     79       4.6930      0.00000
     80       4.8003      0.00000
     81       4.8182      0.00000
     82       4.8560      0.00000
     83       4.8989      0.00000
     84       4.9081      0.00000
     85       4.9180      0.00000
     86       4.9985      0.00000
     87       4.9995      0.00000
     88       5.0112      0.00000
     89       5.0256      0.00000
     90       5.0401      0.00000
     91       5.0744      0.00000
     92       5.0855      0.00000
     93       5.0977      0.00000
     94       5.1016      0.00000
     95       5.1357      0.00000
     96       5.2046      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4812      2.00000
      2     -59.3748      2.00000
      3     -59.3002      2.00000
      4     -59.2842      2.00000
      5     -59.1920      2.00000
      6     -59.1037      2.00000
      7     -28.4021      2.00000
      8     -28.2997      2.00000
      9     -28.2181      2.00000
     10     -28.2085      2.00000
     11     -28.1175      2.00000
     12     -28.1166      2.00000
     13     -28.0930      2.00000
     14     -28.0256      2.00000
     15     -28.0142      2.00000
     16     -27.9896      2.00000
     17     -27.9369      2.00000
     18     -27.9229      2.00000
     19     -27.9124      2.00000
     20     -27.8983      2.00000
     21     -27.8310      2.00000
     22     -27.8064      2.00000
     23     -27.7434      2.00000
     24     -27.7188      2.00000
     25     -13.1982      2.00000
     26     -13.0698      2.00000
     27     -12.9739      2.00000
     28     -12.9069      2.00000
     29     -12.8719      2.00000
     30     -12.7210      2.00000
     31     -12.4066      2.00000
     32     -12.2469      2.00000
     33     -12.1281      2.00000
     34     -12.1058      2.00000
     35     -12.0112      2.00000
     36     -11.8644      2.00000
     37      -4.8493      2.00000
     38      -4.6062      2.00000
     39      -4.3093      2.00000
     40      -4.1316      2.00000
     41      -3.9504      2.00000
     42      -3.5865      2.00000
     43      -2.3796      2.00000
     44      -1.8953      2.00000
     45      -1.5007      2.00000
     46      -1.3529      2.00000
     47      -0.8823      2.00000
     48      -0.8388      2.00000
     49      -0.7851      2.00000
     50      -0.6970      2.00000
     51      -0.6546      2.00000
     52      -0.6040      2.00000
     53      -0.4938      2.00000
     54      -0.4588      2.00000
     55      -0.1105      2.00000
     56      -0.1081      2.00000
     57      -0.0189      2.00000
     58      -0.0061      2.00000
     59       0.0675      2.00000
     60       0.0876      2.00000
     61       0.0952      2.00000
     62       0.1171      2.00000
     63       0.1531      2.00000
     64       0.1765      2.00000
     65       0.1785      2.00000
     66       0.2558      2.00000
     67       0.2771      2.00000
     68       0.2781      2.00000
     69       0.3570      2.00000
     70       0.3840      2.00000
     71       0.4489      2.00000
     72       0.5572      2.00000
     73       2.0804      2.00000
     74       2.3247      2.00000
     75       2.3678      2.00000
     76       2.5315      2.00000
     77       2.7046      2.00000
     78       2.8718      2.00000
     79       4.3715      0.00000
     80       4.5044      0.00000
     81       4.5464      0.00000
     82       4.6574      0.00000
     83       4.7439      0.00000
     84       4.7776      0.00000
     85       4.8722      0.00000
     86       4.8935      0.00000
     87       4.9050      0.00000
     88       4.9881      0.00000
     89       5.0136      0.00000
     90       5.0203      0.00000
     91       5.0220      0.00000
     92       5.0860      0.00000
     93       5.1052      0.00000
     94       5.1894      0.00000
     95       5.2205      0.00000
     96       5.2627      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3735      2.00000
      3     -59.2989      2.00000
      4     -59.2828      2.00000
      5     -59.1906      2.00000
      6     -59.1024      2.00000
      7     -28.3930      2.00000
      8     -28.2905      2.00000
      9     -28.2090      2.00000
     10     -28.1993      2.00000
     11     -28.1528      2.00000
     12     -28.1074      2.00000
     13     -28.1008      2.00000
     14     -28.0496      2.00000
     15     -28.0165      2.00000
     16     -27.9974      2.00000
     17     -27.9721      2.00000
     18     -27.9583      2.00000
     19     -27.9202      2.00000
     20     -27.9061      2.00000
     21     -27.8664      2.00000
     22     -27.8142      2.00000
     23     -27.7788      2.00000
     24     -27.7266      2.00000
     25     -13.0126      2.00000
     26     -12.8855      2.00000
     27     -12.7904      2.00000
     28     -12.7229      2.00000
     29     -12.6896      2.00000
     30     -12.5398      2.00000
     31     -12.2930      2.00000
     32     -12.1382      2.00000
     33     -12.0241      2.00000
     34     -12.0027      2.00000
     35     -11.9105      2.00000
     36     -11.7675      2.00000
     37      -4.6214      2.00000
     38      -4.3854      2.00000
     39      -4.0998      2.00000
     40      -3.9088      2.00000
     41      -3.7502      2.00000
     42      -3.3870      2.00000
     43      -2.4091      2.00000
     44      -1.9564      2.00000
     45      -1.6169      2.00000
     46      -1.6137      2.00000
     47      -1.5263      2.00000
     48      -1.4803      2.00000
     49      -1.4057      2.00000
     50      -1.3757      2.00000
     51      -1.3300      2.00000
     52      -1.2101      2.00000
     53      -1.1327      2.00000
     54      -0.9208      2.00000
     55      -0.6339      2.00000
     56      -0.4917      2.00000
     57      -0.4394      2.00000
     58      -0.3756      2.00000
     59      -0.2674      2.00000
     60      -0.1874      2.00000
     61      -0.1238      2.00000
     62      -0.0828      2.00000
     63      -0.0720      2.00000
     64       0.0114      2.00000
     65       0.0189      2.00000
     66       0.0902      2.00000
     67       0.1016      2.00000
     68       0.1138      2.00000
     69       0.1164      2.00000
     70       0.2053      2.00000
     71       0.2761      2.00000
     72       0.2992      2.00000
     73       2.1052      2.00000
     74       2.2896      2.00000
     75       2.3441      2.00000
     76       2.4116      2.00000
     77       2.5219      2.00000
     78       2.6547      2.00000
     79       4.0514      0.00000
     80       4.2258      0.00000
     81       4.2494      0.00000
     82       4.3999      0.00000
     83       4.5838      0.00000
     84       4.7964      0.00000
     85       4.8034      0.00000
     86       4.9223      0.00000
     87       4.9443      0.00000
     88       5.0179      0.00000
     89       5.0364      0.00000
     90       5.0473      0.00000
     91       5.0990      0.00000
     92       5.1166      0.00000
     93       5.1879      0.00000
     94       5.2505      0.00000
     95       5.2677      0.00000
     96       5.3665      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4783      2.00000
      2     -59.3718      2.00000
      3     -59.2972      2.00000
      4     -59.2812      2.00000
      5     -59.1890      2.00000
      6     -59.1007      2.00000
      7     -28.3818      2.00000
      8     -28.2792      2.00000
      9     -28.1978      2.00000
     10     -28.1956      2.00000
     11     -28.1880      2.00000
     12     -28.1103      2.00000
     13     -28.0961      2.00000
     14     -28.0926      2.00000
     15     -28.0149      2.00000
     16     -28.0069      2.00000
     17     -28.0052      2.00000
     18     -28.0013      2.00000
     19     -27.9296      2.00000
     20     -27.9157      2.00000
     21     -27.9094      2.00000
     22     -27.8238      2.00000
     23     -27.8218      2.00000
     24     -27.7361      2.00000
     25     -12.7691      2.00000
     26     -12.6443      2.00000
     27     -12.5506      2.00000
     28     -12.4825      2.00000
     29     -12.4521      2.00000
     30     -12.3050      2.00000
     31     -12.1432      2.00000
     32     -11.9965      2.00000
     33     -11.8889      2.00000
     34     -11.8683      2.00000
     35     -11.7796      2.00000
     36     -11.6419      2.00000
     37      -4.3337      2.00000
     38      -4.1094      2.00000
     39      -3.8445      2.00000
     40      -3.6319      2.00000
     41      -3.5160      2.00000
     42      -3.1656      2.00000
     43      -2.5233      2.00000
     44      -2.3774      2.00000
     45      -2.3035      2.00000
     46      -2.2106      2.00000
     47      -2.1452      2.00000
     48      -2.1060      2.00000
     49      -2.0838      2.00000
     50      -1.9737      2.00000
     51      -1.9147      2.00000
     52      -1.8392      2.00000
     53      -1.7020      2.00000
     54      -1.5395      2.00000
     55      -1.1160      2.00000
     56      -0.9284      2.00000
     57      -0.8547      2.00000
     58      -0.7647      2.00000
     59      -0.5523      2.00000
     60      -0.4684      2.00000
     61      -0.3621      2.00000
     62      -0.2981      2.00000
     63      -0.2762      2.00000
     64      -0.2175      2.00000
     65      -0.1889      2.00000
     66      -0.1247      2.00000
     67      -0.0624      2.00000
     68      -0.0156      2.00000
     69       0.0714      2.00000
     70       0.0927      2.00000
     71       0.1648      2.00000
     72       0.2767      2.00000
     73       1.9951      2.00000
     74       2.1093      2.00000
     75       2.1980      2.00000
     76       2.2024      2.00000
     77       2.2954      2.00000
     78       2.4025      2.00000
     79       3.9238      0.00000
     80       4.1372      0.00000
     81       4.1745      0.00000
     82       4.3378      0.00000
     83       4.5761      0.00000
     84       4.8272      0.00000
     85       4.9278      0.00000
     86       5.0243      0.00000
     87       5.0444      0.00000
     88       5.1298      0.00000
     89       5.1391      0.00000
     90       5.1672      0.00000
     91       5.2182      0.00000
     92       5.2365      0.00000
     93       5.3189      0.00000
     94       5.3680      0.00000
     95       5.4100      0.00000
     96       5.5279      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4765      2.00000
      2     -59.3701      2.00000
      3     -59.2955      2.00000
      4     -59.2795      2.00000
      5     -59.1873      2.00000
      6     -59.0990      2.00000
      7     -28.3698      2.00000
      8     -28.2672      2.00000
      9     -28.2408      2.00000
     10     -28.1858      2.00000
     11     -28.1760      2.00000
     12     -28.1380      2.00000
     13     -28.1204      2.00000
     14     -28.0840      2.00000
     15     -28.0600      2.00000
     16     -28.0466      2.00000
     17     -28.0170      2.00000
     18     -27.9931      2.00000
     19     -27.9547      2.00000
     20     -27.9397      2.00000
     21     -27.9258      2.00000
     22     -27.8671      2.00000
     23     -27.8339      2.00000
     24     -27.7463      2.00000
     25     -12.4862      2.00000
     26     -12.3652      2.00000
     27     -12.2737      2.00000
     28     -12.2050      2.00000
     29     -12.1787      2.00000
     30     -12.0398      2.00000
     31     -11.9659      2.00000
     32     -11.8339      2.00000
     33     -11.7338      2.00000
     34     -11.7143      2.00000
     35     -11.6297      2.00000
     36     -11.4991      2.00000
     37      -4.0402      2.00000
     38      -3.8377      2.00000
     39      -3.6194      2.00000
     40      -3.3845      2.00000
     41      -3.3804      2.00000
     42      -3.1845      2.00000
     43      -3.0741      2.00000
     44      -2.9625      2.00000
     45      -2.8872      2.00000
     46      -2.8387      2.00000
     47      -2.8284      2.00000
     48      -2.7191      2.00000
     49      -2.5921      2.00000
     50      -2.4808      2.00000
     51      -2.4228      2.00000
     52      -2.3897      2.00000
     53      -2.2844      2.00000
     54      -2.1573      2.00000
     55      -1.4232      2.00000
     56      -1.1861      2.00000
     57      -1.0320      2.00000
     58      -0.9395      2.00000
     59      -0.7571      2.00000
     60      -0.6733      2.00000
     61      -0.6489      2.00000
     62      -0.5605      2.00000
     63      -0.5071      2.00000
     64      -0.4666      2.00000
     65      -0.4254      2.00000
     66      -0.3370      2.00000
     67      -0.1910      2.00000
     68      -0.0738      2.00000
     69       0.0197      2.00000
     70       0.0514      2.00000
     71       0.1194      2.00000
     72       0.2431      2.00000
     73       1.7730      2.00000
     74       1.8708      2.00000
     75       1.9640      2.00000
     76       1.9757      2.00000
     77       2.0559      2.00000
     78       2.1628      2.00000
     79       4.0547      0.00000
     80       4.2651      0.00000
     81       4.3520      0.00000
     82       4.4667      0.00000
     83       4.6910      0.00000
     84       4.9266      0.00000
     85       5.1178      0.00000
     86       5.1698      0.00000
     87       5.2646      0.00000
     88       5.2801      0.00000
     89       5.3240      0.00000
     90       5.3732      0.00000
     91       5.4009      0.00000
     92       5.4375      0.00000
     93       5.4681      0.00000
     94       5.5367      0.00000
     95       5.5947      0.00000
     96       5.6624      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4749      2.00000
      2     -59.3685      2.00000
      3     -59.2939      2.00000
      4     -59.2779      2.00000
      5     -59.1857      2.00000
      6     -59.0974      2.00000
      7     -28.3586      2.00000
      8     -28.2828      2.00000
      9     -28.2558      2.00000
     10     -28.1801      2.00000
     11     -28.1746      2.00000
     12     -28.1646      2.00000
     13     -28.1298      2.00000
     14     -28.1020      2.00000
     15     -28.0887      2.00000
     16     -28.0727      2.00000
     17     -28.0265      2.00000
     18     -27.9969      2.00000
     19     -27.9818      2.00000
     20     -27.9492      2.00000
     21     -27.9353      2.00000
     22     -27.9092      2.00000
     23     -27.8434      2.00000
     24     -27.7557      2.00000
     25     -12.1906      2.00000
     26     -12.0753      2.00000
     27     -11.9871      2.00000
     28     -11.9179      2.00000
     29     -11.8984      2.00000
     30     -11.8029      2.00000
     31     -11.7497      2.00000
     32     -11.6659      2.00000
     33     -11.5749      2.00000
     34     -11.5572      2.00000
     35     -11.4769      2.00000
     36     -11.3553      2.00000
     37      -4.0038      2.00000
     38      -3.9256      2.00000
     39      -3.8433      2.00000
     40      -3.7444      2.00000
     41      -3.6824      2.00000
     42      -3.5847      2.00000
     43      -3.4712      2.00000
     44      -3.3755      2.00000
     45      -3.2782      2.00000
     46      -3.1829      2.00000
     47      -3.1264      2.00000
     48      -2.9676      2.00000
     49      -2.9180      2.00000
     50      -2.9125      2.00000
     51      -2.8201      2.00000
     52      -2.7147      2.00000
     53      -2.5941      2.00000
     54      -2.4390      2.00000
     55      -1.5325      2.00000
     56      -1.2664      2.00000
     57      -1.0818      2.00000
     58      -1.0043      2.00000
     59      -1.0024      2.00000
     60      -0.8927      2.00000
     61      -0.8036      2.00000
     62      -0.7595      2.00000
     63      -0.7515      2.00000
     64      -0.7084      2.00000
     65      -0.5776      2.00000
     66      -0.5371      2.00000
     67      -0.2611      2.00000
     68      -0.1337      2.00000
     69      -0.0370      2.00000
     70      -0.0022      2.00000
     71       0.0663      2.00000
     72       0.1975      2.00000
     73       1.5827      2.00000
     74       1.6804      2.00000
     75       1.7735      2.00000
     76       1.7851      2.00000
     77       1.8650      2.00000
     78       1.9717      2.00000
     79       4.3326      0.00000
     80       4.5194      0.00000
     81       4.6384      0.00000
     82       4.6831      0.00000
     83       4.8461      0.00000
     84       5.0384      0.00000
     85       5.1887      0.00000
     86       5.3771      0.00000
     87       5.3870      0.00000
     88       5.4963      0.00000
     89       5.5130      0.00000
     90       5.5997      0.00000
     91       5.6148      0.00000
     92       5.7062      0.00000
     93       5.7196      0.00000
     94       5.7346      0.00000
     95       5.7983      0.00000
     96       5.9180      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4736      2.00000
      2     -59.3672      2.00000
      3     -59.2926      2.00000
      4     -59.2765      2.00000
      5     -59.1843      2.00000
      6     -59.0961      2.00000
      7     -28.3493      2.00000
      8     -28.3166      2.00000
      9     -28.2465      2.00000
     10     -28.2141      2.00000
     11     -28.1654      2.00000
     12     -28.1554      2.00000
     13     -28.1375      2.00000
     14     -28.1358      2.00000
     15     -28.1227      2.00000
     16     -28.0634      2.00000
     17     -28.0342      2.00000
     18     -28.0309      2.00000
     19     -27.9725      2.00000
     20     -27.9569      2.00000
     21     -27.9432      2.00000
     22     -27.9430      2.00000
     23     -27.8511      2.00000
     24     -27.7634      2.00000
     25     -11.9198      2.00000
     26     -11.8125      2.00000
     27     -11.7298      2.00000
     28     -11.6615      2.00000
     29     -11.6589      2.00000
     30     -11.6147      2.00000
     31     -11.5475      2.00000
     32     -11.4947      2.00000
     33     -11.4288      2.00000
     34     -11.4184      2.00000
     35     -11.3414      2.00000
     36     -11.2305      2.00000
     37      -4.4779      2.00000
     38      -4.3945      2.00000
     39      -4.3067      2.00000
     40      -4.2115      2.00000
     41      -4.2027      2.00000
     42      -4.0642      2.00000
     43      -3.7498      2.00000
     44      -3.6715      2.00000
     45      -3.5855      2.00000
     46      -3.4891      2.00000
     47      -3.4211      2.00000
     48      -3.2869      2.00000
     49      -3.0807      2.00000
     50      -2.8861      2.00000
     51      -2.7139      2.00000
     52      -2.6915      2.00000
     53      -2.5322      2.00000
     54      -2.3132      2.00000
     55      -1.5335      2.00000
     56      -1.2763      2.00000
     57      -1.1869      2.00000
     58      -1.0871      2.00000
     59      -1.0762      2.00000
     60      -1.0404      2.00000
     61      -0.9867      2.00000
     62      -0.9351      2.00000
     63      -0.8909      2.00000
     64      -0.8330      2.00000
     65      -0.7595      2.00000
     66      -0.6343      2.00000
     67      -0.3249      2.00000
     68      -0.1908      2.00000
     69      -0.0908      2.00000
     70      -0.0547      2.00000
     71       0.0153      2.00000
     72       0.1514      2.00000
     73       1.4800      2.00000
     74       1.5789      2.00000
     75       1.6720      2.00000
     76       1.6845      2.00000
     77       1.7638      2.00000
     78       1.8723      2.00000
     79       4.5511      0.00000
     80       4.6988      0.00000
     81       4.8129      0.00000
     82       4.8706      0.00000
     83       4.9375      0.00000
     84       5.1484      0.00000
     85       5.2149      0.00000
     86       5.4193      0.00000
     87       5.4497      0.00000
     88       5.5234      0.00000
     89       5.6283      0.00000
     90       5.7411      0.00000
     91       5.9015      0.00000
     92       5.9943      0.00000
     93       6.0828      0.00000
     94       6.1158      0.00000
     95       6.1704      0.00000
     96       6.2643      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4727      2.00000
      2     -59.3663      2.00000
      3     -59.2917      2.00000
      4     -59.2757      2.00000
      5     -59.1835      2.00000
      6     -59.0952      2.00000
      7     -28.3433      2.00000
      8     -28.3385      2.00000
      9     -28.2405      2.00000
     10     -28.2361      2.00000
     11     -28.1594      2.00000
     12     -28.1577      2.00000
     13     -28.1493      2.00000
     14     -28.1447      2.00000
     15     -28.1426      2.00000
     16     -28.0573      2.00000
     17     -28.0529      2.00000
     18     -28.0393      2.00000
     19     -27.9665      2.00000
     20     -27.9652      2.00000
     21     -27.9619      2.00000
     22     -27.9480      2.00000
     23     -27.8561      2.00000
     24     -27.7685      2.00000
     25     -11.7221      2.00000
     26     -11.6237      2.00000
     27     -11.5564      2.00000
     28     -11.5167      2.00000
     29     -11.4743      2.00000
     30     -11.4629      2.00000
     31     -11.4256      2.00000
     32     -11.3656      2.00000
     33     -11.3216      2.00000
     34     -11.3071      2.00000
     35     -11.2440      2.00000
     36     -11.1453      2.00000
     37      -4.8308      2.00000
     38      -4.7419      2.00000
     39      -4.6544      2.00000
     40      -4.5592      2.00000
     41      -4.5588      2.00000
     42      -4.4136      2.00000
     43      -4.0220      2.00000
     44      -3.9325      2.00000
     45      -3.8457      2.00000
     46      -3.7447      2.00000
     47      -3.7176      2.00000
     48      -3.5671      2.00000
     49      -2.9043      2.00000
     50      -2.7404      2.00000
     51      -2.5997      2.00000
     52      -2.5367      2.00000
     53      -2.4416      2.00000
     54      -2.2296      2.00000
     55      -1.5028      2.00000
     56      -1.3009      2.00000
     57      -1.2683      2.00000
     58      -1.1896      2.00000
     59      -1.1000      2.00000
     60      -1.0805      2.00000
     61      -1.0650      2.00000
     62      -1.0485      2.00000
     63      -1.0039      2.00000
     64      -0.8891      2.00000
     65      -0.8721      2.00000
     66      -0.7054      2.00000
     67      -0.3693      2.00000
     68      -0.2314      2.00000
     69      -0.1291      2.00000
     70      -0.0925      2.00000
     71      -0.0213      2.00000
     72       0.1176      2.00000
     73       1.4549      2.00000
     74       1.5499      2.00000
     75       1.6431      2.00000
     76       1.6637      2.00000
     77       1.7351      2.00000
     78       1.8473      2.00000
     79       4.5467      0.00000
     80       4.6907      0.00000
     81       4.8059      0.00000
     82       4.9338      0.00000
     83       4.9387      0.00000
     84       5.2098      0.00000
     85       5.2211      0.00000
     86       5.4546      0.00000
     87       5.5009      0.00000
     88       5.5886      0.00000
     89       5.6835      0.00000
     90       5.8007      0.00000
     91       6.2056      0.00000
     92       6.2957      0.00000
     93       6.3135      0.00000
     94       6.4046      0.00000
     95       6.4616      0.00000
     96       6.5106      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4724      2.00000
      2     -59.3660      2.00000
      3     -59.2914      2.00000
      4     -59.2754      2.00000
      5     -59.1832      2.00000
      6     -59.0949      2.00000
      7     -28.3462      2.00000
      8     -28.3413      2.00000
      9     -28.2438      2.00000
     10     -28.2384      2.00000
     11     -28.1654      2.00000
     12     -28.1573      2.00000
     13     -28.1523      2.00000
     14     -28.1472      2.00000
     15     -28.1443      2.00000
     16     -28.0605      2.00000
     17     -28.0553      2.00000
     18     -28.0411      2.00000
     19     -27.9728      2.00000
     20     -27.9644      2.00000
     21     -27.9637      2.00000
     22     -27.9498      2.00000
     23     -27.8579      2.00000
     24     -27.7703      2.00000
     25     -11.6478      2.00000
     26     -11.5541      2.00000
     27     -11.5025      2.00000
     28     -11.4592      2.00000
     29     -11.4188      2.00000
     30     -11.4067      2.00000
     31     -11.3684      2.00000
     32     -11.3247      2.00000
     33     -11.2867      2.00000
     34     -11.2592      2.00000
     35     -11.2059      2.00000
     36     -11.1147      2.00000
     37      -4.9552      2.00000
     38      -4.8665      2.00000
     39      -4.7789      2.00000
     40      -4.6854      2.00000
     41      -4.6834      2.00000
     42      -4.5389      2.00000
     43      -4.1209      2.00000
     44      -4.0288      2.00000
     45      -3.9412      2.00000
     46      -3.8392      2.00000
     47      -3.8207      2.00000
     48      -3.6667      2.00000
     49      -2.8259      2.00000
     50      -2.6768      2.00000
     51      -2.5528      2.00000
     52      -2.4832      2.00000
     53      -2.4111      2.00000
     54      -2.2050      2.00000
     55      -1.4862      2.00000
     56      -1.3395      2.00000
     57      -1.2631      2.00000
     58      -1.2280      2.00000
     59      -1.1383      2.00000
     60      -1.0869      2.00000
     61      -1.0767      2.00000
     62      -1.0747      2.00000
     63      -1.0421      2.00000
     64      -0.9114      2.00000
     65      -0.9102      2.00000
     66      -0.7324      2.00000
     67      -0.3852      2.00000
     68      -0.2461      2.00000
     69      -0.1430      2.00000
     70      -0.1062      2.00000
     71      -0.0346      2.00000
     72       0.1053      2.00000
     73       1.4587      2.00000
     74       1.5481      2.00000
     75       1.6415      2.00000
     76       1.6678      2.00000
     77       1.7331      2.00000
     78       1.8464      2.00000
     79       4.5043      0.00000
     80       4.6589      0.00000
     81       4.7819      0.00000
     82       4.9170      0.00000
     83       4.9233      0.00000
     84       5.2077      0.00000
     85       5.2224      0.00000
     86       5.4476      0.00000
     87       5.5457      0.00000
     88       5.6273      0.00000
     89       5.7210      0.00000
     90       5.8346      0.00000
     91       6.2522      0.00000
     92       6.3961      0.00000
     93       6.4180      0.00000
     94       6.4976      0.00000
     95       6.5780      0.00000
     96       6.5977      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3751      2.00000
      3     -59.3005      2.00000
      4     -59.2844      2.00000
      5     -59.1922      2.00000
      6     -59.1040      2.00000
      7     -28.4041      2.00000
      8     -28.3017      2.00000
      9     -28.2200      2.00000
     10     -28.2105      2.00000
     11     -28.1185      2.00000
     12     -28.1098      2.00000
     13     -28.0914      2.00000
     14     -28.0276      2.00000
     15     -28.0064      2.00000
     16     -27.9880      2.00000
     17     -27.9291      2.00000
     18     -27.9151      2.00000
     19     -27.9108      2.00000
     20     -27.8968      2.00000
     21     -27.8232      2.00000
     22     -27.8049      2.00000
     23     -27.7356      2.00000
     24     -27.7173      2.00000
     25     -13.2365      2.00000
     26     -13.1079      2.00000
     27     -13.0118      2.00000
     28     -12.9449      2.00000
     29     -12.9096      2.00000
     30     -12.7585      2.00000
     31     -12.4300      2.00000
     32     -12.2694      2.00000
     33     -12.1495      2.00000
     34     -12.1271      2.00000
     35     -12.0319      2.00000
     36     -11.8844      2.00000
     37      -4.8968      2.00000
     38      -4.6525      2.00000
     39      -4.3535      2.00000
     40      -4.1783      2.00000
     41      -3.9932      2.00000
     42      -3.6295      2.00000
     43      -2.3765      2.00000
     44      -1.8881      2.00000
     45      -1.4837      2.00000
     46      -1.3342      2.00000
     47      -0.8023      2.00000
     48      -0.6914      2.00000
     49      -0.6123      2.00000
     50      -0.5210      2.00000
     51      -0.4782      2.00000
     52      -0.4295      2.00000
     53      -0.3796      2.00000
     54      -0.3189      2.00000
     55      -0.1090      2.00000
     56      -0.0338      2.00000
     57       0.0135      2.00000
     58       0.0648      2.00000
     59       0.1015      2.00000
     60       0.1082      2.00000
     61       0.1536      2.00000
     62       0.1945      2.00000
     63       0.2241      2.00000
     64       0.2521      2.00000
     65       0.2544      2.00000
     66       0.2997      2.00000
     67       0.3367      2.00000
     68       0.3923      2.00000
     69       0.4300      2.00000
     70       0.4544      2.00000
     71       0.5218      2.00000
     72       0.6240      2.00000
     73       2.0658      2.00000
     74       2.3218      2.00000
     75       2.3624      2.00000
     76       2.5490      2.00000
     77       2.7409      2.00000
     78       2.9169      2.00000
     79       4.4712      0.00000
     80       4.6055      0.00000
     81       4.6311      0.00000
     82       4.7315      0.00000
     83       4.7837      0.00000
     84       4.8081      0.00000
     85       4.8658      0.00000
     86       4.9013      0.00000
     87       4.9368      0.00000
     88       4.9651      0.00000
     89       5.0112      0.00000
     90       5.0301      0.00000
     91       5.0331      0.00000
     92       5.0577      0.00000
     93       5.1254      0.00000
     94       5.1583      0.00000
     95       5.1999      0.00000
     96       5.2278      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4804      2.00000
      2     -59.3740      2.00000
      3     -59.2994      2.00000
      4     -59.2833      2.00000
      5     -59.1912      2.00000
      6     -59.1029      2.00000
      7     -28.3966      2.00000
      8     -28.2941      2.00000
      9     -28.2125      2.00000
     10     -28.2029      2.00000
     11     -28.1385      2.00000
     12     -28.1109      2.00000
     13     -28.0984      2.00000
     14     -28.0353      2.00000
     15     -28.0200      2.00000
     16     -27.9950      2.00000
     17     -27.9579      2.00000
     18     -27.9440      2.00000
     19     -27.9178      2.00000
     20     -27.9038      2.00000
     21     -27.8521      2.00000
     22     -27.8119      2.00000
     23     -27.7645      2.00000
     24     -27.7242      2.00000
     25     -13.0856      2.00000
     26     -12.9580      2.00000
     27     -12.8625      2.00000
     28     -12.7952      2.00000
     29     -12.7613      2.00000
     30     -12.6109      2.00000
     31     -12.3377      2.00000
     32     -12.1809      2.00000
     33     -12.0650      2.00000
     34     -12.0432      2.00000
     35     -11.9501      2.00000
     36     -11.8055      2.00000
     37      -4.7102      2.00000
     38      -4.4712      2.00000
     39      -4.1807      2.00000
     40      -3.9952      2.00000
     41      -3.8268      2.00000
     42      -3.4628      2.00000
     43      -2.3911      2.00000
     44      -1.9208      2.00000
     45      -1.5549      2.00000
     46      -1.4220      2.00000
     47      -1.3087      2.00000
     48      -1.2238      2.00000
     49      -1.1344      2.00000
     50      -1.0915      2.00000
     51      -1.0558      2.00000
     52      -0.9544      2.00000
     53      -0.9308      2.00000
     54      -0.6889      2.00000
     55      -0.4663      2.00000
     56      -0.3679      2.00000
     57      -0.2696      2.00000
     58      -0.2694      2.00000
     59      -0.1783      2.00000
     60      -0.1395      2.00000
     61      -0.0890      2.00000
     62      -0.0516      2.00000
     63       0.0166      2.00000
     64       0.0432      2.00000
     65       0.0845      2.00000
     66       0.1069      2.00000
     67       0.1340      2.00000
     68       0.2030      2.00000
     69       0.2092      2.00000
     70       0.2460      2.00000
     71       0.3006      2.00000
     72       0.3877      2.00000
     73       2.1190      2.00000
     74       2.3292      2.00000
     75       2.3777      2.00000
     76       2.4818      2.00000
     77       2.6110      2.00000
     78       2.7565      2.00000
     79       4.1501      0.00000
     80       4.3050      0.00000
     81       4.3393      0.00000
     82       4.4657      0.00000
     83       4.5980      0.00000
     84       4.7634      0.00000
     85       4.7745      0.00000
     86       4.8627      0.00000
     87       4.9548      0.00000
     88       5.0025      0.00000
     89       5.0029      0.00000
     90       5.0193      0.00000
     91       5.0524      0.00000
     92       5.0989      0.00000
     93       5.1537      0.00000
     94       5.1812      0.00000
     95       5.2327      0.00000
     96       5.3215      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4789      2.00000
      2     -59.3725      2.00000
      3     -59.2979      2.00000
      4     -59.2819      2.00000
      5     -59.1897      2.00000
      6     -59.1014      2.00000
      7     -28.3864      2.00000
      8     -28.2839      2.00000
      9     -28.2023      2.00000
     10     -28.1926      2.00000
     11     -28.1769      2.00000
     12     -28.1078      2.00000
     13     -28.1007      2.00000
     14     -28.0738      2.00000
     15     -28.0098      2.00000
     16     -28.0044      2.00000
     17     -27.9962      2.00000
     18     -27.9825      2.00000
     19     -27.9271      2.00000
     20     -27.9131      2.00000
     21     -27.8906      2.00000
     22     -27.8212      2.00000
     23     -27.8030      2.00000
     24     -27.7336      2.00000
     25     -12.8709      2.00000
     26     -12.7450      2.00000
     27     -12.6506      2.00000
     28     -12.5828      2.00000
     29     -12.5511      2.00000
     30     -12.4027      2.00000
     31     -12.2058      2.00000
     32     -12.0555      2.00000
     33     -11.9451      2.00000
     34     -11.9242      2.00000
     35     -11.8341      2.00000
     36     -11.6940      2.00000
     37      -4.4505      2.00000
     38      -4.2207      2.00000
     39      -3.9457      2.00000
     40      -3.7428      2.00000
     41      -3.6057      2.00000
     42      -3.2457      2.00000
     43      -2.4466      2.00000
     44      -2.0711      2.00000
     45      -2.0264      2.00000
     46      -1.9261      2.00000
     47      -1.8572      2.00000
     48      -1.8139      2.00000
     49      -1.7788      2.00000
     50      -1.7386      2.00000
     51      -1.6505      2.00000
     52      -1.6091      2.00000
     53      -1.4170      2.00000
     54      -1.2398      2.00000
     55      -0.9726      2.00000
     56      -0.8252      2.00000
     57      -0.7722      2.00000
     58      -0.7025      2.00000
     59      -0.5953      2.00000
     60      -0.4331      2.00000
     61      -0.2999      2.00000
     62      -0.2128      2.00000
     63      -0.1686      2.00000
     64      -0.1048      2.00000
     65      -0.0819      2.00000
     66      -0.0704      2.00000
     67      -0.0153      2.00000
     68       0.0200      2.00000
     69       0.0345      2.00000
     70       0.0810      2.00000
     71       0.1467      2.00000
     72       0.2123      2.00000
     73       2.1024      2.00000
     74       2.2400      2.00000
     75       2.3130      2.00000
     76       2.3348      2.00000
     77       2.4306      2.00000
     78       2.5430      2.00000
     79       3.9090      0.00000
     80       4.1167      0.00000
     81       4.1317      0.00000
     82       4.2968      0.00000
     83       4.5031      0.00000
     84       4.7120      0.00000
     85       4.8478      0.00000
     86       4.9307      0.00000
     87       5.0240      0.00000
     88       5.0804      0.00000
     89       5.0873      0.00000
     90       5.1013      0.00000
     91       5.1559      0.00000
     92       5.2117      0.00000
     93       5.2469      0.00000
     94       5.2868      0.00000
     95       5.3697      0.00000
     96       5.4706      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4773      2.00000
      2     -59.3708      2.00000
      3     -59.2962      2.00000
      4     -59.2802      2.00000
      5     -59.1880      2.00000
      6     -59.0997      2.00000
      7     -28.3748      2.00000
      8     -28.2722      2.00000
      9     -28.2201      2.00000
     10     -28.1908      2.00000
     11     -28.1810      2.00000
     12     -28.1184      2.00000
     13     -28.1172      2.00000
     14     -28.0890      2.00000
     15     -28.0393      2.00000
     16     -28.0258      2.00000
     17     -28.0150      2.00000
     18     -27.9981      2.00000
     19     -27.9377      2.00000
     20     -27.9340      2.00000
     21     -27.9237      2.00000
     22     -27.8463      2.00000
     23     -27.8318      2.00000
     24     -27.7442      2.00000
     25     -12.6070      2.00000
     26     -12.4842      2.00000
     27     -12.3917      2.00000
     28     -12.3232      2.00000
     29     -12.2949      2.00000
     30     -12.1514      2.00000
     31     -12.0423      2.00000
     32     -11.9028      2.00000
     33     -11.7995      2.00000
     34     -11.7795      2.00000
     35     -11.6931      2.00000
     36     -11.5593      2.00000
     37      -4.1515      2.00000
     38      -3.9368      2.00000
     39      -3.6905      2.00000
     40      -3.4595      2.00000
     41      -3.3867      2.00000
     42      -3.0734      2.00000
     43      -2.7861      2.00000
     44      -2.6843      2.00000
     45      -2.6322      2.00000
     46      -2.5639      2.00000
     47      -2.5414      2.00000
     48      -2.4787      2.00000
     49      -2.3726      2.00000
     50      -2.2563      2.00000
     51      -2.1507      2.00000
     52      -2.1253      2.00000
     53      -2.0062      2.00000
     54      -1.8644      2.00000
     55      -1.3720      2.00000
     56      -1.1730      2.00000
     57      -1.0658      2.00000
     58      -0.9971      2.00000
     59      -0.8228      2.00000
     60      -0.6437      2.00000
     61      -0.5708      2.00000
     62      -0.4653      2.00000
     63      -0.3744      2.00000
     64      -0.3710      2.00000
     65      -0.2779      2.00000
     66      -0.2544      2.00000
     67      -0.1911      2.00000
     68      -0.1518      2.00000
     69      -0.0610      2.00000
     70      -0.0459      2.00000
     71       0.0326      2.00000
     72       0.1399      2.00000
     73       1.9503      2.00000
     74       2.0459      2.00000
     75       2.1393      2.00000
     76       2.1498      2.00000
     77       2.2310      2.00000
     78       2.3352      2.00000
     79       3.8942      0.00000
     80       4.1106      0.00000
     81       4.1833      0.00000
     82       4.3186      0.00000
     83       4.5479      0.00000
     84       4.7742      0.00000
     85       5.0027      0.00000
     86       5.0932      0.00000
     87       5.1912      0.00000
     88       5.2014      0.00000
     89       5.2598      0.00000
     90       5.2983      0.00000
     91       5.3400      0.00000
     92       5.3643      0.00000
     93       5.4290      0.00000
     94       5.4674      0.00000
     95       5.5565      0.00000
     96       5.6563      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4756      2.00000
      2     -59.3691      2.00000
      3     -59.2945      2.00000
      4     -59.2785      2.00000
      5     -59.1863      2.00000
      6     -59.0980      2.00000
      7     -28.3632      2.00000
      8     -28.2628      2.00000
      9     -28.2605      2.00000
     10     -28.1792      2.00000
     11     -28.1693      2.00000
     12     -28.1601      2.00000
     13     -28.1289      2.00000
     14     -28.0821      2.00000
     15     -28.0773      2.00000
     16     -28.0687      2.00000
     17     -28.0256      2.00000
     18     -27.9864      2.00000
     19     -27.9769      2.00000
     20     -27.9483      2.00000
     21     -27.9343      2.00000
     22     -27.8892      2.00000
     23     -27.8424      2.00000
     24     -27.7548      2.00000
     25     -12.3164      2.00000
     26     -12.1983      2.00000
     27     -12.1085      2.00000
     28     -12.0395      2.00000
     29     -12.0165      2.00000
     30     -11.8939      2.00000
     31     -11.8492      2.00000
     32     -11.7369      2.00000
     33     -11.6416      2.00000
     34     -11.6230      2.00000
     35     -11.5408      2.00000
     36     -11.4150      2.00000
     37      -3.9207      2.00000
     38      -3.7469      2.00000
     39      -3.6261      2.00000
     40      -3.5285      2.00000
     41      -3.4095      2.00000
     42      -3.3477      2.00000
     43      -3.3213      2.00000
     44      -3.2099      2.00000
     45      -3.1245      2.00000
     46      -3.0011      2.00000
     47      -2.9905      2.00000
     48      -2.9827      2.00000
     49      -2.7234      2.00000
     50      -2.6954      2.00000
     51      -2.6462      2.00000
     52      -2.5927      2.00000
     53      -2.4938      2.00000
     54      -2.3970      2.00000
     55      -1.5682      2.00000
     56      -1.3281      2.00000
     57      -1.1690      2.00000
     58      -1.1265      2.00000
     59      -0.9872      2.00000
     60      -0.8266      2.00000
     61      -0.8126      2.00000
     62      -0.7023      2.00000
     63      -0.6282      2.00000
     64      -0.6016      2.00000
     65      -0.4980      2.00000
     66      -0.3995      2.00000
     67      -0.3817      2.00000
     68      -0.2619      2.00000
     69      -0.1672      2.00000
     70      -0.1440      2.00000
     71      -0.0677      2.00000
     72       0.0521      2.00000
     73       1.7641      2.00000
     74       1.8586      2.00000
     75       1.9519      2.00000
     76       1.9665      2.00000
     77       2.0434      2.00000
     78       2.1500      2.00000
     79       4.1013      0.00000
     80       4.3053      0.00000
     81       4.4166      0.00000
     82       4.4984      0.00000
     83       4.7049      0.00000
     84       4.9203      0.00000
     85       5.1466      0.00000
     86       5.3169      0.00000
     87       5.3444      0.00000
     88       5.4103      0.00000
     89       5.4864      0.00000
     90       5.5295      0.00000
     91       5.5910      0.00000
     92       5.6269      0.00000
     93       5.6340      0.00000
     94       5.6964      0.00000
     95       5.7850      0.00000
     96       5.8651      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4741      2.00000
      2     -59.3677      2.00000
      3     -59.2931      2.00000
      4     -59.2770      2.00000
      5     -59.1848      2.00000
      6     -59.0966      2.00000
      7     -28.3529      2.00000
      8     -28.3001      2.00000
      9     -28.2501      2.00000
     10     -28.1975      2.00000
     11     -28.1689      2.00000
     12     -28.1590      2.00000
     13     -28.1382      2.00000
     14     -28.1193      2.00000
     15     -28.1061      2.00000
     16     -28.0670      2.00000
     17     -28.0349      2.00000
     18     -28.0143      2.00000
     19     -27.9761      2.00000
     20     -27.9576      2.00000
     21     -27.9437      2.00000
     22     -27.9266      2.00000
     23     -27.8518      2.00000
     24     -27.7641      2.00000
     25     -12.0306      2.00000
     26     -11.9194      2.00000
     27     -11.8339      2.00000
     28     -11.7640      2.00000
     29     -11.7529      2.00000
     30     -11.6943      2.00000
     31     -11.6216      2.00000
     32     -11.5691      2.00000
     33     -11.4884      2.00000
     34     -11.4736      2.00000
     35     -11.3952      2.00000
     36     -11.2794      2.00000
     37      -4.2111      2.00000
     38      -4.1406      2.00000
     39      -4.0506      2.00000
     40      -3.9562      2.00000
     41      -3.9328      2.00000
     42      -3.8067      2.00000
     43      -3.5721      2.00000
     44      -3.5083      2.00000
     45      -3.4123      2.00000
     46      -3.3233      2.00000
     47      -3.2008      2.00000
     48      -3.1523      2.00000
     49      -3.0738      2.00000
     50      -2.9104      2.00000
     51      -2.7855      2.00000
     52      -2.7434      2.00000
     53      -2.5756      2.00000
     54      -2.3678      2.00000
     55      -1.6069      2.00000
     56      -1.3693      2.00000
     57      -1.2319      2.00000
     58      -1.2004      2.00000
     59      -1.1116      2.00000
     60      -1.0209      2.00000
     61      -0.9614      2.00000
     62      -0.8923      2.00000
     63      -0.8325      2.00000
     64      -0.7815      2.00000
     65      -0.6888      2.00000
     66      -0.5564      2.00000
     67      -0.4944      2.00000
     68      -0.3637      2.00000
     69      -0.2650      2.00000
     70      -0.2392      2.00000
     71      -0.1613      2.00000
     72      -0.0331      2.00000
     73       1.6420      2.00000
     74       1.7385      2.00000
     75       1.8316      2.00000
     76       1.8443      2.00000
     77       1.9231      2.00000
     78       2.0298      2.00000
     79       4.4021      0.00000
     80       4.5806      0.00000
     81       4.7211      0.00000
     82       4.7361      0.00000
     83       4.8927      0.00000
     84       5.0847      0.00000
     85       5.2397      0.00000
     86       5.4151      0.00000
     87       5.4681      0.00000
     88       5.5391      0.00000
     89       5.6492      0.00000
     90       5.7773      0.00000
     91       5.7885      0.00000
     92       5.8847      0.00000
     93       5.9663      0.00000
     94       6.0023      0.00000
     95       6.0457      0.00000
     96       6.1386      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4730      2.00000
      2     -59.3666      2.00000
      3     -59.2920      2.00000
      4     -59.2759      2.00000
      5     -59.1838      2.00000
      6     -59.0955      2.00000
      7     -28.3453      2.00000
      8     -28.3274      2.00000
      9     -28.2425      2.00000
     10     -28.2249      2.00000
     11     -28.1614      2.00000
     12     -28.1513      2.00000
     13     -28.1466      2.00000
     14     -28.1451      2.00000
     15     -28.1335      2.00000
     16     -28.0593      2.00000
     17     -28.0418      2.00000
     18     -28.0417      2.00000
     19     -27.9685      2.00000
     20     -27.9644      2.00000
     21     -27.9540      2.00000
     22     -27.9505      2.00000
     23     -27.8586      2.00000
     24     -27.7710      2.00000
     25     -11.7925      2.00000
     26     -11.6901      2.00000
     27     -11.6142      2.00000
     28     -11.5675      2.00000
     29     -11.5389      2.00000
     30     -11.5128      2.00000
     31     -11.4707      2.00000
     32     -11.4066      2.00000
     33     -11.3541      2.00000
     34     -11.3514      2.00000
     35     -11.2772      2.00000
     36     -11.1732      2.00000
     37      -4.6476      2.00000
     38      -4.5607      2.00000
     39      -4.4731      2.00000
     40      -4.3777      2.00000
     41      -4.3749      2.00000
     42      -4.2319      2.00000
     43      -3.8875      2.00000
     44      -3.8032      2.00000
     45      -3.7178      2.00000
     46      -3.6186      2.00000
     47      -3.5781      2.00000
     48      -3.4348      2.00000
     49      -2.9735      2.00000
     50      -2.7974      2.00000
     51      -2.6423      2.00000
     52      -2.5892      2.00000
     53      -2.4714      2.00000
     54      -2.2543      2.00000
     55      -1.5789      2.00000
     56      -1.3946      2.00000
     57      -1.3109      2.00000
     58      -1.2100      2.00000
     59      -1.2032      2.00000
     60      -1.1563      2.00000
     61      -1.0540      2.00000
     62      -1.0279      2.00000
     63      -0.9704      2.00000
     64      -0.9096      2.00000
     65      -0.8221      2.00000
     66      -0.6677      2.00000
     67      -0.5795      2.00000
     68      -0.4417      2.00000
     69      -0.3392      2.00000
     70      -0.3114      2.00000
     71      -0.2322      2.00000
     72      -0.0978      2.00000
     73       1.5964      2.00000
     74       1.6948      2.00000
     75       1.7879      2.00000
     76       1.8038      2.00000
     77       1.8800      2.00000
     78       1.9909      2.00000
     79       4.6064      0.00000
     80       4.7514      0.00000
     81       4.8695      0.00000
     82       4.9512      0.00000
     83       5.0029      0.00000
     84       5.2313      0.00000
     85       5.2885      0.00000
     86       5.4913      0.00000
     87       5.5452      0.00000
     88       5.6037      0.00000
     89       5.7140      0.00000
     90       5.8381      0.00000
     91       5.9978      0.00000
     92       6.0955      0.00000
     93       6.1605      0.00000
     94       6.2437      0.00000
     95       6.2818      0.00000
     96       6.3476      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4724      2.00000
      2     -59.3660      2.00000
      3     -59.2914      2.00000
      4     -59.2754      2.00000
      5     -59.1832      2.00000
      6     -59.0949      2.00000
      7     -28.3419      2.00000
      8     -28.3412      2.00000
      9     -28.2395      2.00000
     10     -28.2384      2.00000
     11     -28.1611      2.00000
     12     -28.1573      2.00000
     13     -28.1488      2.00000
     14     -28.1480      2.00000
     15     -28.1472      2.00000
     16     -28.0562      2.00000
     17     -28.0553      2.00000
     18     -28.0455      2.00000
     19     -27.9686      2.00000
     20     -27.9681      2.00000
     21     -27.9644      2.00000
     22     -27.9542      2.00000
     23     -27.8623      2.00000
     24     -27.7747      2.00000
     25     -11.6526      2.00000
     26     -11.5580      2.00000
     27     -11.5048      2.00000
     28     -11.4617      2.00000
     29     -11.4199      2.00000
     30     -11.4102      2.00000
     31     -11.3710      2.00000
     32     -11.3256      2.00000
     33     -11.2871      2.00000
     34     -11.2603      2.00000
     35     -11.2061      2.00000
     36     -11.1145      2.00000
     37      -4.8871      2.00000
     38      -4.7985      2.00000
     39      -4.7109      2.00000
     40      -4.6168      2.00000
     41      -4.6155      2.00000
     42      -4.4707      2.00000
     43      -4.0778      2.00000
     44      -3.9877      2.00000
     45      -3.9007      2.00000
     46      -3.7993      2.00000
     47      -3.7790      2.00000
     48      -3.6273      2.00000
     49      -2.8329      2.00000
     50      -2.6811      2.00000
     51      -2.5539      2.00000
     52      -2.4843      2.00000
     53      -2.4088      2.00000
     54      -2.2017      2.00000
     55      -1.5423      2.00000
     56      -1.4313      2.00000
     57      -1.3294      2.00000
     58      -1.2643      2.00000
     59      -1.2215      2.00000
     60      -1.2152      2.00000
     61      -1.1102      2.00000
     62      -1.0821      2.00000
     63      -1.0364      2.00000
     64      -0.9830      2.00000
     65      -0.8911      2.00000
     66      -0.7273      2.00000
     67      -0.6248      2.00000
     68      -0.4834      2.00000
     69      -0.3786      2.00000
     70      -0.3491      2.00000
     71      -0.2698      2.00000
     72      -0.1320      2.00000
     73       1.5974      2.00000
     74       1.6925      2.00000
     75       1.7857      2.00000
     76       1.8087      2.00000
     77       1.8778      2.00000
     78       1.9924      2.00000
     79       4.6155      0.00000
     80       4.7607      0.00000
     81       4.8821      0.00000
     82       5.0208      0.00000
     83       5.0230      0.00000
     84       5.3084      0.00000
     85       5.3209      0.00000
     86       5.5759      0.00000
     87       5.6036      0.00000
     88       5.6919      0.00000
     89       5.7865      0.00000
     90       5.9126      0.00000
     91       6.0090      0.00000
     92       6.1965      0.00000
     93       6.3060      0.00000
     94       6.3444      0.00000
     95       6.3676      0.00000
     96       6.4420      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4792      2.00000
      2     -59.3727      2.00000
      3     -59.2981      2.00000
      4     -59.2821      2.00000
      5     -59.1899      2.00000
      6     -59.1016      2.00000
      7     -28.3879      2.00000
      8     -28.2854      2.00000
      9     -28.2039      2.00000
     10     -28.1942      2.00000
     11     -28.1695      2.00000
     12     -28.1077      2.00000
     13     -28.1023      2.00000
     14     -28.0664      2.00000
     15     -28.0113      2.00000
     16     -28.0043      2.00000
     17     -27.9888      2.00000
     18     -27.9751      2.00000
     19     -27.9270      2.00000
     20     -27.9130      2.00000
     21     -27.8832      2.00000
     22     -27.8211      2.00000
     23     -27.7955      2.00000
     24     -27.7335      2.00000
     25     -12.9055      2.00000
     26     -12.7793      2.00000
     27     -12.6847      2.00000
     28     -12.6170      2.00000
     29     -12.5849      2.00000
     30     -12.4360      2.00000
     31     -12.2271      2.00000
     32     -12.0756      2.00000
     33     -11.9643      2.00000
     34     -11.9433      2.00000
     35     -11.8526      2.00000
     36     -11.7118      2.00000
     37      -4.4906      2.00000
     38      -4.2590      2.00000
     39      -3.9807      2.00000
     40      -3.7809      2.00000
     41      -3.6372      2.00000
     42      -3.2750      2.00000
     43      -2.4222      2.00000
     44      -1.9965      2.00000
     45      -1.8943      2.00000
     46      -1.7984      2.00000
     47      -1.7243      2.00000
     48      -1.6771      2.00000
     49      -1.6659      2.00000
     50      -1.6424      2.00000
     51      -1.5239      2.00000
     52      -1.5020      2.00000
     53      -1.2636      2.00000
     54      -1.0820      2.00000
     55      -0.9451      2.00000
     56      -0.8326      2.00000
     57      -0.7606      2.00000
     58      -0.7279      2.00000
     59      -0.6276      2.00000
     60      -0.5284      2.00000
     61      -0.2661      2.00000
     62      -0.2067      2.00000
     63      -0.1737      2.00000
     64      -0.0961      2.00000
     65      -0.0750      2.00000
     66      -0.0326      2.00000
     67      -0.0197      2.00000
     68      -0.0024      2.00000
     69       0.0183      2.00000
     70       0.1001      2.00000
     71       0.1419      2.00000
     72       0.1910      2.00000
     73       2.1546      2.00000
     74       2.3044      2.00000
     75       2.3703      2.00000
     76       2.4020      2.00000
     77       2.4998      2.00000
     78       2.6154      2.00000
     79       3.9001      0.00000
     80       4.1044      0.00000
     81       4.1135      0.00000
     82       4.2712      0.00000
     83       4.4527      0.00000
     84       4.6403      0.00000
     85       4.8213      0.00000
     86       4.9012      0.00000
     87       4.9882      0.00000
     88       5.0469      0.00000
     89       5.0620      0.00000
     90       5.0709      0.00000
     91       5.1686      0.00000
     92       5.1729      0.00000
     93       5.2288      0.00000
     94       5.2569      0.00000
     95       5.3476      0.00000
     96       5.4459      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4776      2.00000
      2     -59.3712      2.00000
      3     -59.2966      2.00000
      4     -59.2806      2.00000
      5     -59.1884      2.00000
      6     -59.1001      2.00000
      7     -28.3774      2.00000
      8     -28.2748      2.00000
      9     -28.2067      2.00000
     10     -28.1934      2.00000
     11     -28.1836      2.00000
     12     -28.1196      2.00000
     13     -28.1038      2.00000
     14     -28.0917      2.00000
     15     -28.0260      2.00000
     16     -28.0163      2.00000
     17     -28.0124      2.00000
     18     -28.0008      2.00000
     19     -27.9390      2.00000
     20     -27.9250      2.00000
     21     -27.9206      2.00000
     22     -27.8331      2.00000
     23     -27.8329      2.00000
     24     -27.7455      2.00000
     25     -12.6697      2.00000
     26     -12.5460      2.00000
     27     -12.4530      2.00000
     28     -12.3846      2.00000
     29     -12.3554      2.00000
     30     -12.2103      2.00000
     31     -12.0811      2.00000
     32     -11.9385      2.00000
     33     -11.8335      2.00000
     34     -11.8134      2.00000
     35     -11.7260      2.00000
     36     -11.5906      2.00000
     37      -4.2132      2.00000
     38      -3.9932      2.00000
     39      -3.7358      2.00000
     40      -3.5118      2.00000
     41      -3.4136      2.00000
     42      -3.0656      2.00000
     43      -2.5659      2.00000
     44      -2.4944      2.00000
     45      -2.4593      2.00000
     46      -2.3688      2.00000
     47      -2.3165      2.00000
     48      -2.2733      2.00000
     49      -2.1599      2.00000
     50      -2.0986      2.00000
     51      -1.9435      2.00000
     52      -1.8903      2.00000
     53      -1.7739      2.00000
     54      -1.6223      2.00000
     55      -1.3932      2.00000
     56      -1.2386      2.00000
     57      -1.1719      2.00000
     58      -1.1147      2.00000
     59      -0.9900      2.00000
     60      -0.8190      2.00000
     61      -0.4876      2.00000
     62      -0.4575      2.00000
     63      -0.3804      2.00000
     64      -0.3137      2.00000
     65      -0.2818      2.00000
     66      -0.2809      2.00000
     67      -0.2141      2.00000
     68      -0.2075      2.00000
     69      -0.1856      2.00000
     70      -0.1113      2.00000
     71      -0.0417      2.00000
     72       0.0100      2.00000
     73       2.1197      2.00000
     74       2.2095      2.00000
     75       2.3030      2.00000
     76       2.3134      2.00000
     77       2.3944      2.00000
     78       2.4937      2.00000
     79       3.7493      0.00000
     80       3.9690      0.00000
     81       4.0370      0.00000
     82       4.1778      0.00000
     83       4.3999      0.00000
     84       4.6120      0.00000
     85       4.9406      0.00000
     86       5.0484      0.00000
     87       5.1279      0.00000
     88       5.1566      0.00000
     89       5.1990      0.00000
     90       5.2467      0.00000
     91       5.2962      0.00000
     92       5.3586      0.00000
     93       5.3862      0.00000
     94       5.4636      0.00000
     95       5.5548      0.00000
     96       5.6475      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4760      2.00000
      2     -59.3696      2.00000
      3     -59.2950      2.00000
      4     -59.2790      2.00000
      5     -59.1868      2.00000
      6     -59.0985      2.00000
      7     -28.3661      2.00000
      8     -28.2635      2.00000
      9     -28.2457      2.00000
     10     -28.1821      2.00000
     11     -28.1723      2.00000
     12     -28.1429      2.00000
     13     -28.1324      2.00000
     14     -28.0803      2.00000
     15     -28.0649      2.00000
     16     -28.0515      2.00000
     17     -28.0291      2.00000
     18     -27.9894      2.00000
     19     -27.9597      2.00000
     20     -27.9518      2.00000
     21     -27.9378      2.00000
     22     -27.8720      2.00000
     23     -27.8460      2.00000
     24     -27.7583      2.00000
     25     -12.3964      2.00000
     26     -12.2767      2.00000
     27     -12.1860      2.00000
     28     -12.1171      2.00000
     29     -12.0924      2.00000
     30     -11.9597      2.00000
     31     -11.9055      2.00000
     32     -11.7815      2.00000
     33     -11.6837      2.00000
     34     -11.6648      2.00000
     35     -11.5813      2.00000
     36     -11.4531      2.00000
     37      -3.9319      2.00000
     38      -3.7317      2.00000
     39      -3.5171      2.00000
     40      -3.3046      2.00000
     41      -3.2602      2.00000
     42      -3.1580      2.00000
     43      -3.1081      2.00000
     44      -3.0224      2.00000
     45      -2.9244      2.00000
     46      -2.9172      2.00000
     47      -2.8551      2.00000
     48      -2.7768      2.00000
     49      -2.6049      2.00000
     50      -2.4919      2.00000
     51      -2.4264      2.00000
     52      -2.4029      2.00000
     53      -2.3018      2.00000
     54      -2.1828      2.00000
     55      -1.6820      2.00000
     56      -1.4849      2.00000
     57      -1.3617      2.00000
     58      -1.3267      2.00000
     59      -1.1860      2.00000
     60      -1.0216      2.00000
     61      -0.7511      2.00000
     62      -0.6932      2.00000
     63      -0.6194      2.00000
     64      -0.5445      2.00000
     65      -0.5265      2.00000
     66      -0.5074      2.00000
     67      -0.4385      2.00000
     68      -0.4206      2.00000
     69      -0.4005      2.00000
     70      -0.3236      2.00000
     71      -0.2548      2.00000
     72      -0.1726      2.00000
     73       2.0047      2.00000
     74       2.0955      2.00000
     75       2.1884      2.00000
     76       2.2088      2.00000
     77       2.2803      2.00000
     78       2.3872      2.00000
     79       3.8139      0.00000
     80       4.0344      0.00000
     81       4.1525      0.00000
     82       4.2546      0.00000
     83       4.4928      0.00000
     84       4.7269      0.00000
     85       5.0789      0.00000
     86       5.2352      0.00000
     87       5.2859      0.00000
     88       5.3359      0.00000
     89       5.4326      0.00000
     90       5.4906      0.00000
     91       5.5504      0.00000
     92       5.5952      0.00000
     93       5.6625      0.00000
     94       5.7433      0.00000
     95       5.8269      0.00000
     96       5.9109      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4745      2.00000
      2     -59.3680      2.00000
      3     -59.2935      2.00000
      4     -59.2774      2.00000
      5     -59.1852      2.00000
      6     -59.0969      2.00000
      7     -28.3556      2.00000
      8     -28.2820      2.00000
      9     -28.2528      2.00000
     10     -28.1793      2.00000
     11     -28.1716      2.00000
     12     -28.1616      2.00000
     13     -28.1446      2.00000
     14     -28.1012      2.00000
     15     -28.0879      2.00000
     16     -28.0697      2.00000
     17     -28.0413      2.00000
     18     -27.9961      2.00000
     19     -27.9788      2.00000
     20     -27.9639      2.00000
     21     -27.9500      2.00000
     22     -27.9084      2.00000
     23     -27.8581      2.00000
     24     -27.7705      2.00000
     25     -12.1119      2.00000
     26     -11.9982      2.00000
     27     -11.9111      2.00000
     28     -11.8415      2.00000
     29     -11.8252      2.00000
     30     -11.7481      2.00000
     31     -11.6839      2.00000
     32     -11.6173      2.00000
     33     -11.5300      2.00000
     34     -11.5137      2.00000
     35     -11.4339      2.00000
     36     -11.3150      2.00000
     37      -3.9225      2.00000
     38      -3.8537      2.00000
     39      -3.7669      2.00000
     40      -3.6709      2.00000
     41      -3.6166      2.00000
     42      -3.5174      2.00000
     43      -3.4393      2.00000
     44      -3.3508      2.00000
     45      -3.2467      2.00000
     46      -3.1568      2.00000
     47      -3.1033      2.00000
     48      -2.9465      2.00000
     49      -2.9054      2.00000
     50      -2.8681      2.00000
     51      -2.7988      2.00000
     52      -2.6957      2.00000
     53      -2.5757      2.00000
     54      -2.4118      2.00000
     55      -1.7832      2.00000
     56      -1.5762      2.00000
     57      -1.4423      2.00000
     58      -1.4342      2.00000
     59      -1.3216      2.00000
     60      -1.1694      2.00000
     61      -0.9874      2.00000
     62      -0.9098      2.00000
     63      -0.8373      2.00000
     64      -0.7585      2.00000
     65      -0.7390      2.00000
     66      -0.7119      2.00000
     67      -0.6451      2.00000
     68      -0.6240      2.00000
     69      -0.5964      2.00000
     70      -0.5202      2.00000
     71      -0.4537      2.00000
     72      -0.3492      2.00000
     73       1.9104      2.00000
     74       2.0036      2.00000
     75       2.0968      2.00000
     76       2.1136      2.00000
     77       2.1884      2.00000
     78       2.2954      2.00000
     79       4.0813      0.00000
     80       4.2850      0.00000
     81       4.4370      0.00000
     82       4.4868      0.00000
     83       4.7117      0.00000
     84       4.9509      0.00000
     85       5.2109      0.00000
     86       5.3857      0.00000
     87       5.4250      0.00000
     88       5.4936      0.00000
     89       5.5961      0.00000
     90       5.7275      0.00000
     91       5.8391      0.00000
     92       5.9355      0.00000
     93       6.0200      0.00000
     94       6.0368      0.00000
     95       6.1313      0.00000
     96       6.2355      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4732      2.00000
      2     -59.3668      2.00000
      3     -59.2922      2.00000
      4     -59.2762      2.00000
      5     -59.1840      2.00000
      6     -59.0957      2.00000
      7     -28.3469      2.00000
      8     -28.3112      2.00000
      9     -28.2441      2.00000
     10     -28.2087      2.00000
     11     -28.1630      2.00000
     12     -28.1545      2.00000
     13     -28.1529      2.00000
     14     -28.1304      2.00000
     15     -28.1173      2.00000
     16     -28.0610      2.00000
     17     -28.0513      2.00000
     18     -28.0254      2.00000
     19     -27.9738      2.00000
     20     -27.9701      2.00000
     21     -27.9600      2.00000
     22     -27.9378      2.00000
     23     -27.8681      2.00000
     24     -27.7805      2.00000
     25     -11.8527      2.00000
     26     -11.7471      2.00000
     27     -11.6669      2.00000
     28     -11.6092      2.00000
     29     -11.5943      2.00000
     30     -11.5591      2.00000
     31     -11.5036      2.00000
     32     -11.4439      2.00000
     33     -11.3851      2.00000
     34     -11.3806      2.00000
     35     -11.3031      2.00000
     36     -11.1954      2.00000
     37      -4.3680      2.00000
     38      -4.2898      2.00000
     39      -4.2007      2.00000
     40      -4.1066      2.00000
     41      -4.0973      2.00000
     42      -3.9614      2.00000
     43      -3.6968      2.00000
     44      -3.6229      2.00000
     45      -3.5395      2.00000
     46      -3.4439      2.00000
     47      -3.3785      2.00000
     48      -3.2550      2.00000
     49      -3.0232      2.00000
     50      -2.8375      2.00000
     51      -2.6764      2.00000
     52      -2.6398      2.00000
     53      -2.5032      2.00000
     54      -2.2857      2.00000
     55      -1.7827      2.00000
     56      -1.6212      2.00000
     57      -1.5207      2.00000
     58      -1.4635      2.00000
     59      -1.4112      2.00000
     60      -1.2677      2.00000
     61      -1.1748      2.00000
     62      -1.0836      2.00000
     63      -1.0037      2.00000
     64      -0.9271      2.00000
     65      -0.9019      2.00000
     66      -0.8691      2.00000
     67      -0.8123      2.00000
     68      -0.7837      2.00000
     69      -0.7463      2.00000
     70      -0.6811      2.00000
     71      -0.6080      2.00000
     72      -0.5014      2.00000
     73       1.8709      2.00000
     74       1.9686      2.00000
     75       2.0618      2.00000
     76       2.0754      2.00000
     77       2.1534      2.00000
     78       2.2624      2.00000
     79       4.4474      0.00000
     80       4.6274      0.00000
     81       4.7964      0.00000
     82       4.8098      0.00000
     83       4.9832      0.00000
     84       5.1875      0.00000
     85       5.3463      0.00000
     86       5.4804      0.00000
     87       5.5612      0.00000
     88       5.5849      0.00000
     89       5.6919      0.00000
     90       5.8497      0.00000
     91       5.9226      0.00000
     92       6.0420      0.00000
     93       6.1419      0.00000
     94       6.1743      0.00000
     95       6.2360      0.00000
     96       6.3237      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4724      2.00000
      2     -59.3660      2.00000
      3     -59.2914      2.00000
      4     -59.2754      2.00000
      5     -59.1832      2.00000
      6     -59.0949      2.00000
      7     -28.3413      2.00000
      8     -28.3301      2.00000
      9     -28.2384      2.00000
     10     -28.2276      2.00000
     11     -28.1609      2.00000
     12     -28.1573      2.00000
     13     -28.1493      2.00000
     14     -28.1473      2.00000
     15     -28.1362      2.00000
     16     -28.0577      2.00000
     17     -28.0553      2.00000
     18     -28.0444      2.00000
     19     -27.9803      2.00000
     20     -27.9664      2.00000
     21     -27.9644      2.00000
     22     -27.9567      2.00000
     23     -27.8745      2.00000
     24     -27.7869      2.00000
     25     -11.6644      2.00000
     26     -11.5677      2.00000
     27     -11.5108      2.00000
     28     -11.4682      2.00000
     29     -11.4226      2.00000
     30     -11.4191      2.00000
     31     -11.3774      2.00000
     32     -11.3278      2.00000
     33     -11.2880      2.00000
     34     -11.2631      2.00000
     35     -11.2067      2.00000
     36     -11.1138      2.00000
     37      -4.6930      2.00000
     38      -4.6064      2.00000
     39      -4.5185      2.00000
     40      -4.4236      2.00000
     41      -4.4225      2.00000
     42      -4.2787      2.00000
     43      -3.9554      2.00000
     44      -3.8719      2.00000
     45      -3.7869      2.00000
     46      -3.6871      2.00000
     47      -3.6609      2.00000
     48      -3.5174      2.00000
     49      -2.8511      2.00000
     50      -2.6947      2.00000
     51      -2.5616      2.00000
     52      -2.4891      2.00000
     53      -2.4100      2.00000
     54      -2.2007      2.00000
     55      -1.7536      2.00000
     56      -1.6605      2.00000
     57      -1.5593      2.00000
     58      -1.4738      2.00000
     59      -1.4594      2.00000
     60      -1.3218      2.00000
     61      -1.2977      2.00000
     62      -1.1997      2.00000
     63      -1.1004      2.00000
     64      -1.0437      2.00000
     65      -1.0045      2.00000
     66      -0.9551      2.00000
     67      -0.9270      2.00000
     68      -0.8812      2.00000
     69      -0.8376      2.00000
     70      -0.7854      2.00000
     71      -0.6991      2.00000
     72      -0.6129      2.00000
     73       1.8745      2.00000
     74       1.9779      2.00000
     75       2.0713      2.00000
     76       2.0880      2.00000
     77       2.1640      2.00000
     78       2.2803      2.00000
     79       4.7527      0.00000
     80       4.8998      0.00000
     81       5.0294      0.00000
     82       5.1399      0.00000
     83       5.1791      0.00000
     84       5.3458      0.00000
     85       5.4797      0.00000
     86       5.5478      0.00000
     87       5.6376      0.00000
     88       5.6945      0.00000
     89       5.7333      0.00000
     90       5.8867      0.00000
     91       5.9118      0.00000
     92       6.0412      0.00000
     93       6.1504      0.00000
     94       6.1787      0.00000
     95       6.1906      0.00000
     96       6.2605      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4721      2.00000
      2     -59.3657      2.00000
      3     -59.2911      2.00000
      4     -59.2751      2.00000
      5     -59.1829      2.00000
      6     -59.0946      2.00000
      7     -28.3393      2.00000
      8     -28.3367      2.00000
      9     -28.2365      2.00000
     10     -28.2343      2.00000
     11     -28.1632      2.00000
     12     -28.1559      2.00000
     13     -28.1554      2.00000
     14     -28.1453      2.00000
     15     -28.1428      2.00000
     16     -28.0600      2.00000
     17     -28.0533      2.00000
     18     -28.0510      2.00000
     19     -27.9825      2.00000
     20     -27.9687      2.00000
     21     -27.9633      2.00000
     22     -27.9624      2.00000
     23     -27.8768      2.00000
     24     -27.7891      2.00000
     25     -11.5938      2.00000
     26     -11.5021      2.00000
     27     -11.4628      2.00000
     28     -11.4133      2.00000
     29     -11.3815      2.00000
     30     -11.3552      2.00000
     31     -11.3215      2.00000
     32     -11.2882      2.00000
     33     -11.2546      2.00000
     34     -11.2197      2.00000
     35     -11.1675      2.00000
     36     -11.0844      2.00000
     37      -4.8078      2.00000
     38      -4.7199      2.00000
     39      -4.6322      2.00000
     40      -4.5376      2.00000
     41      -4.5371      2.00000
     42      -4.3923      2.00000
     43      -4.0496      2.00000
     44      -3.9634      2.00000
     45      -3.8773      2.00000
     46      -3.7768      2.00000
     47      -3.7591      2.00000
     48      -3.6113      2.00000
     49      -2.7778      2.00000
     50      -2.6344      2.00000
     51      -2.5146      2.00000
     52      -2.4379      2.00000
     53      -2.3775      2.00000
     54      -2.1747      2.00000
     55      -1.7403      2.00000
     56      -1.6725      2.00000
     57      -1.5718      2.00000
     58      -1.4759      2.00000
     59      -1.4732      2.00000
     60      -1.3435      2.00000
     61      -1.3364      2.00000
     62      -1.2431      2.00000
     63      -1.1266      2.00000
     64      -1.0901      2.00000
     65      -1.0397      2.00000
     66      -0.9882      2.00000
     67      -0.9577      2.00000
     68      -0.9132      2.00000
     69      -0.8755      2.00000
     70      -0.8170      2.00000
     71      -0.7254      2.00000
     72      -0.6583      2.00000
     73       1.8844      2.00000
     74       1.9889      2.00000
     75       2.0824      2.00000
     76       2.1025      2.00000
     77       2.1758      2.00000
     78       2.2955      2.00000
     79       4.8405      0.00000
     80       4.9697      0.00000
     81       5.0906      0.00000
     82       5.2435      0.00000
     83       5.2636      0.00000
     84       5.4286      0.00000
     85       5.5469      0.00000
     86       5.5937      0.00000
     87       5.6680      0.00000
     88       5.7739      0.00000
     89       5.7786      0.00000
     90       5.8673      0.00000
     91       5.9595      0.00000
     92       6.0722      0.00000
     93       6.0865      0.00000
     94       6.2074      0.00000
     95       6.2647      0.00000
     96       6.3570      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3697      2.00000
      3     -59.2951      2.00000
      4     -59.2791      2.00000
      5     -59.1869      2.00000
      6     -59.0986      2.00000
      7     -28.3672      2.00000
      8     -28.2645      2.00000
      9     -28.2386      2.00000
     10     -28.1832      2.00000
     11     -28.1733      2.00000
     12     -28.1358      2.00000
     13     -28.1347      2.00000
     14     -28.0814      2.00000
     15     -28.0578      2.00000
     16     -28.0444      2.00000
     17     -28.0315      2.00000
     18     -27.9905      2.00000
     19     -27.9541      2.00000
     20     -27.9525      2.00000
     21     -27.9402      2.00000
     22     -27.8649      2.00000
     23     -27.8483      2.00000
     24     -27.7607      2.00000
     25     -12.4238      2.00000
     26     -12.3035      2.00000
     27     -12.2126      2.00000
     28     -12.1437      2.00000
     29     -12.1185      2.00000
     30     -11.9834      2.00000
     31     -11.9237      2.00000
     32     -11.7967      2.00000
     33     -11.6982      2.00000
     34     -11.6791      2.00000
     35     -11.5951      2.00000
     36     -11.4662      2.00000
     37      -3.9434      2.00000
     38      -3.7376      2.00000
     39      -3.5074      2.00000
     40      -3.2426      2.00000
     41      -3.2226      2.00000
     42      -3.0800      2.00000
     43      -2.9912      2.00000
     44      -2.9116      2.00000
     45      -2.8403      2.00000
     46      -2.8342      2.00000
     47      -2.7894      2.00000
     48      -2.6716      2.00000
     49      -2.5806      2.00000
     50      -2.3710      2.00000
     51      -2.2933      2.00000
     52      -2.2884      2.00000
     53      -2.1829      2.00000
     54      -2.0619      2.00000
     55      -1.7557      2.00000
     56      -1.5812      2.00000
     57      -1.4800      2.00000
     58      -1.4418      2.00000
     59      -1.3033      2.00000
     60      -1.1404      2.00000
     61      -0.8160      2.00000
     62      -0.7281      2.00000
     63      -0.6852      2.00000
     64      -0.6323      2.00000
     65      -0.5559      2.00000
     66      -0.5374      2.00000
     67      -0.5226      2.00000
     68      -0.4883      2.00000
     69      -0.4187      2.00000
     70      -0.3832      2.00000
     71      -0.3062      2.00000
     72      -0.1539      2.00000
     73       2.1118      2.00000
     74       2.2034      2.00000
     75       2.2955      2.00000
     76       2.3191      2.00000
     77       2.3877      2.00000
     78       2.4961      2.00000
     79       3.6780      0.00000
     80       3.9080      0.00000
     81       4.0331      0.00000
     82       4.1430      0.00000
     83       4.3953      0.00000
     84       4.6370      0.00000
     85       5.0477      0.00000
     86       5.1960      0.00000
     87       5.2536      0.00000
     88       5.2980      0.00000
     89       5.3967      0.00000
     90       5.4725      0.00000
     91       5.5077      0.00000
     92       5.5871      0.00000
     93       5.6711      0.00000
     94       5.7603      0.00000
     95       5.8384      0.00000
     96       5.9296      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4747      2.00000
      2     -59.3682      2.00000
      3     -59.2937      2.00000
      4     -59.2776      2.00000
      5     -59.1854      2.00000
      6     -59.0972      2.00000
      7     -28.3570      2.00000
      8     -28.2692      2.00000
      9     -28.2542      2.00000
     10     -28.1730      2.00000
     11     -28.1665      2.00000
     12     -28.1631      2.00000
     13     -28.1510      2.00000
     14     -28.0885      2.00000
     15     -28.0751      2.00000
     16     -28.0711      2.00000
     17     -28.0478      2.00000
     18     -27.9833      2.00000
     19     -27.9802      2.00000
     20     -27.9704      2.00000
     21     -27.9565      2.00000
     22     -27.8956      2.00000
     23     -27.8646      2.00000
     24     -27.7770      2.00000
     25     -12.1548      2.00000
     26     -12.0399      2.00000
     27     -11.9520      2.00000
     28     -11.8825      2.00000
     29     -11.8644      2.00000
     30     -11.7762      2.00000
     31     -11.7182      2.00000
     32     -11.6412      2.00000
     33     -11.5515      2.00000
     34     -11.5348      2.00000
     35     -11.4542      2.00000
     36     -11.3336      2.00000
     37      -3.7751      2.00000
     38      -3.6167      2.00000
     39      -3.5634      2.00000
     40      -3.4526      2.00000
     41      -3.3593      2.00000
     42      -3.3584      2.00000
     43      -3.3161      2.00000
     44      -3.2464      2.00000
     45      -3.1531      2.00000
     46      -3.0535      2.00000
     47      -2.9927      2.00000
     48      -2.9402      2.00000
     49      -2.7680      2.00000
     50      -2.7375      2.00000
     51      -2.6571      2.00000
     52      -2.6329      2.00000
     53      -2.5269      2.00000
     54      -2.4158      2.00000
     55      -1.9492      2.00000
     56      -1.7659      2.00000
     57      -1.6484      2.00000
     58      -1.6365      2.00000
     59      -1.5176      2.00000
     60      -1.3693      2.00000
     61      -1.1835      2.00000
     62      -1.0873      2.00000
     63      -0.9950      2.00000
     64      -0.9191      2.00000
     65      -0.9022      2.00000
     66      -0.8902      2.00000
     67      -0.7546      2.00000
     68      -0.7307      2.00000
     69      -0.6856      2.00000
     70      -0.6111      2.00000
     71      -0.4993      2.00000
     72      -0.3366      2.00000
     73       2.0980      2.00000
     74       2.1957      2.00000
     75       2.2882      2.00000
     76       2.3089      2.00000
     77       2.3811      2.00000
     78       2.4923      2.00000
     79       3.8149      0.00000
     80       4.0382      0.00000
     81       4.2107      0.00000
     82       4.2735      0.00000
     83       4.5391      0.00000
     84       4.8119      0.00000
     85       5.1381      0.00000
     86       5.3010      0.00000
     87       5.3449      0.00000
     88       5.3945      0.00000
     89       5.4887      0.00000
     90       5.6090      0.00000
     91       5.8940      0.00000
     92       6.0351      0.00000
     93       6.0445      0.00000
     94       6.1240      0.00000
     95       6.2104      0.00000
     96       6.2767      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4734      2.00000
      2     -59.3670      2.00000
      3     -59.2924      2.00000
      4     -59.2763      2.00000
      5     -59.1841      2.00000
      6     -59.0959      2.00000
      7     -28.3480      2.00000
      8     -28.2953      2.00000
      9     -28.2452      2.00000
     10     -28.1927      2.00000
     11     -28.1660      2.00000
     12     -28.1640      2.00000
     13     -28.1540      2.00000
     14     -28.1145      2.00000
     15     -28.1013      2.00000
     16     -28.0628      2.00000
     17     -28.0620      2.00000
     18     -28.0095      2.00000
     19     -27.9853      2.00000
     20     -27.9715      2.00000
     21     -27.9711      2.00000
     22     -27.9218      2.00000
     23     -27.8796      2.00000
     24     -27.7919      2.00000
     25     -11.8931      2.00000
     26     -11.7855      2.00000
     27     -11.7033      2.00000
     28     -11.6381      2.00000
     29     -11.6315      2.00000
     30     -11.5894      2.00000
     31     -11.5252      2.00000
     32     -11.4696      2.00000
     33     -11.4056      2.00000
     34     -11.3978      2.00000
     35     -11.3197      2.00000
     36     -11.2097      2.00000
     37      -4.0675      2.00000
     38      -4.0074      2.00000
     39      -3.9142      2.00000
     40      -3.8222      2.00000
     41      -3.8033      2.00000
     42      -3.6818      2.00000
     43      -3.5106      2.00000
     44      -3.4438      2.00000
     45      -3.3585      2.00000
     46      -3.2746      2.00000
     47      -3.1676      2.00000
     48      -3.1144      2.00000
     49      -3.0183      2.00000
     50      -2.8462      2.00000
     51      -2.6992      2.00000
     52      -2.6898      2.00000
     53      -2.5471      2.00000
     54      -2.3523      2.00000
     55      -2.0047      2.00000
     56      -1.8577      2.00000
     57      -1.7598      2.00000
     58      -1.7366      2.00000
     59      -1.6567      2.00000
     60      -1.5226      2.00000
     61      -1.5013      2.00000
     62      -1.3940      2.00000
     63      -1.2978      2.00000
     64      -1.2277      2.00000
     65      -1.1906      2.00000
     66      -1.0743      2.00000
     67      -1.0502      2.00000
     68      -0.9090      2.00000
     69      -0.8527      2.00000
     70      -0.7903      2.00000
     71      -0.6772      2.00000
     72      -0.5165      2.00000
     73       2.1141      2.00000
     74       2.2084      2.00000
     75       2.3015      2.00000
     76       2.3157      2.00000
     77       2.3931      2.00000
     78       2.4991      2.00000
     79       4.1498      0.00000
     80       4.3489      0.00000
     81       4.5540      0.00000
     82       4.5557      0.00000
     83       4.7957      0.00000
     84       5.0578      0.00000
     85       5.2156      0.00000
     86       5.3387      0.00000
     87       5.4099      0.00000
     88       5.4401      0.00000
     89       5.5368      0.00000
     90       5.6837      0.00000
     91       6.1550      0.00000
     92       6.2833      0.00000
     93       6.3612      0.00000
     94       6.4522      0.00000
     95       6.4704      0.00000
     96       6.5285      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4724      2.00000
      2     -59.3660      2.00000
      3     -59.2914      2.00000
      4     -59.2754      2.00000
      5     -59.1832      2.00000
      6     -59.0949      2.00000
      7     -28.3413      2.00000
      8     -28.3142      2.00000
      9     -28.2384      2.00000
     10     -28.2117      2.00000
     11     -28.1773      2.00000
     12     -28.1574      2.00000
     13     -28.1473      2.00000
     14     -28.1334      2.00000
     15     -28.1203      2.00000
     16     -28.0741      2.00000
     17     -28.0553      2.00000
     18     -28.0285      2.00000
     19     -27.9966      2.00000
     20     -27.9828      2.00000
     21     -27.9644      2.00000
     22     -27.9408      2.00000
     23     -27.8909      2.00000
     24     -27.8033      2.00000
     25     -11.6775      2.00000
     26     -11.5787      2.00000
     27     -11.5180      2.00000
     28     -11.4756      2.00000
     29     -11.4290      2.00000
     30     -11.4258      2.00000
     31     -11.3844      2.00000
     32     -11.3302      2.00000
     33     -11.2890      2.00000
     34     -11.2663      2.00000
     35     -11.2075      2.00000
     36     -11.1130      2.00000
     37      -4.4131      2.00000
     38      -4.3348      2.00000
     39      -4.2457      2.00000
     40      -4.1523      2.00000
     41      -4.1468      2.00000
     42      -4.0099      2.00000
     43      -3.7813      2.00000
     44      -3.7103      2.00000
     45      -3.6285      2.00000
     46      -3.5313      2.00000
     47      -3.4946      2.00000
     48      -3.3681      2.00000
     49      -2.8779      2.00000
     50      -2.7223      2.00000
     51      -2.5905      2.00000
     52      -2.5030      2.00000
     53      -2.4437      2.00000
     54      -2.2480      2.00000
     55      -2.0218      2.00000
     56      -1.9319      2.00000
     57      -1.8381      2.00000
     58      -1.7821      2.00000
     59      -1.7464      2.00000
     60      -1.7236      2.00000
     61      -1.6277      2.00000
     62      -1.5942      2.00000
     63      -1.4893      2.00000
     64      -1.4421      2.00000
     65      -1.3791      2.00000
     66      -1.2442      2.00000
     67      -1.2035      2.00000
     68      -1.0405      2.00000
     69      -0.9737      2.00000
     70      -0.9253      2.00000
     71      -0.8175      2.00000
     72      -0.6679      2.00000
     73       2.1544      2.00000
     74       2.2566      2.00000
     75       2.3498      2.00000
     76       2.3623      2.00000
     77       2.4418      2.00000
     78       2.5541      2.00000
     79       4.5857      0.00000
     80       4.7468      0.00000
     81       4.9002      0.00000
     82       4.9989      0.00000
     83       5.0646      0.00000
     84       5.1637      0.00000
     85       5.3196      0.00000
     86       5.4291      0.00000
     87       5.4475      0.00000
     88       5.4815      0.00000
     89       5.5708      0.00000
     90       5.7358      0.00000
     91       6.0162      0.00000
     92       6.1634      0.00000
     93       6.2949      0.00000
     94       6.4340      0.00000
     95       6.5133      0.00000
     96       6.5289      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4719      2.00000
      2     -59.3655      2.00000
      3     -59.2909      2.00000
      4     -59.2749      2.00000
      5     -59.1827      2.00000
      6     -59.0944      2.00000
      7     -28.3377      2.00000
      8     -28.3241      2.00000
      9     -28.2349      2.00000
     10     -28.2217      2.00000
     11     -28.1833      2.00000
     12     -28.1538      2.00000
     13     -28.1437      2.00000
     14     -28.1434      2.00000
     15     -28.1302      2.00000
     16     -28.0802      2.00000
     17     -28.0517      2.00000
     18     -28.0384      2.00000
     19     -28.0026      2.00000
     20     -27.9889      2.00000
     21     -27.9608      2.00000
     22     -27.9507      2.00000
     23     -27.8970      2.00000
     24     -27.8094      2.00000
     25     -11.5517      2.00000
     26     -11.4615      2.00000
     27     -11.4312      2.00000
     28     -11.3790      2.00000
     29     -11.3487      2.00000
     30     -11.3145      2.00000
     31     -11.2862      2.00000
     32     -11.2562      2.00000
     33     -11.2282      2.00000
     34     -11.1893      2.00000
     35     -11.1344      2.00000
     36     -11.0590      2.00000
     37      -4.6055      2.00000
     38      -4.5195      2.00000
     39      -4.4316      2.00000
     40      -4.3373      2.00000
     41      -4.3352      2.00000
     42      -4.1929      2.00000
     43      -3.9474      2.00000
     44      -3.8714      2.00000
     45      -3.7866      2.00000
     46      -3.6880      2.00000
     47      -3.6701      2.00000
     48      -3.5318      2.00000
     49      -2.7575      2.00000
     50      -2.6188      2.00000
     51      -2.5038      2.00000
     52      -2.4073      2.00000
     53      -2.3748      2.00000
     54      -2.1844      2.00000
     55      -2.0520      2.00000
     56      -1.9727      2.00000
     57      -1.9049      2.00000
     58      -1.8346      2.00000
     59      -1.8011      2.00000
     60      -1.7748      2.00000
     61      -1.7253      2.00000
     62      -1.6510      2.00000
     63      -1.5621      2.00000
     64      -1.5481      2.00000
     65      -1.4621      2.00000
     66      -1.3299      2.00000
     67      -1.2776      2.00000
     68      -1.1098      2.00000
     69      -1.0374      2.00000
     70      -0.9982      2.00000
     71      -0.8935      2.00000
     72      -0.7614      2.00000
     73       2.1936      2.00000
     74       2.3041      2.00000
     75       2.3984      2.00000
     76       2.4142      2.00000
     77       2.4926      2.00000
     78       2.6148      2.00000
     79       4.8991      0.00000
     80       5.0374      0.00000
     81       5.1391      0.00000
     82       5.2169      0.00000
     83       5.2756      0.00000
     84       5.3831      0.00000
     85       5.4063      0.00000
     86       5.4650      0.00000
     87       5.4923      0.00000
     88       5.5849      0.00000
     89       5.6313      0.00000
     90       5.7996      0.00000
     91       6.0024      0.00000
     92       6.1025      0.00000
     93       6.1962      0.00000
     94       6.2760      0.00000
     95       6.3367      0.00000
     96       6.3512      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4734      2.00000
      2     -59.3670      2.00000
      3     -59.2924      2.00000
      4     -59.2764      2.00000
      5     -59.1842      2.00000
      6     -59.0959      2.00000
      7     -28.3484      2.00000
      8     -28.2882      2.00000
      9     -28.2455      2.00000
     10     -28.1856      2.00000
     11     -28.1714      2.00000
     12     -28.1644      2.00000
     13     -28.1544      2.00000
     14     -28.1074      2.00000
     15     -28.0942      2.00000
     16     -28.0683      2.00000
     17     -28.0624      2.00000
     18     -28.0023      2.00000
     19     -27.9908      2.00000
     20     -27.9770      2.00000
     21     -27.9715      2.00000
     22     -27.9147      2.00000
     23     -27.8851      2.00000
     24     -27.7974      2.00000
     25     -11.9073      2.00000
     26     -11.7989      2.00000
     27     -11.7162      2.00000
     28     -11.6486      2.00000
     29     -11.6446      2.00000
     30     -11.5998      2.00000
     31     -11.5330      2.00000
     32     -11.4786      2.00000
     33     -11.4124      2.00000
     34     -11.4038      2.00000
     35     -11.3254      2.00000
     36     -11.2146      2.00000
     37      -3.9216      2.00000
     38      -3.8671      2.00000
     39      -3.7758      2.00000
     40      -3.6830      2.00000
     41      -3.6590      2.00000
     42      -3.5501      2.00000
     43      -3.4333      2.00000
     44      -3.3552      2.00000
     45      -3.2684      2.00000
     46      -3.2122      2.00000
     47      -3.0994      2.00000
     48      -3.0627      2.00000
     49      -2.9692      2.00000
     50      -2.8318      2.00000
     51      -2.7193      2.00000
     52      -2.7103      2.00000
     53      -2.5788      2.00000
     54      -2.4210      2.00000
     55      -2.0878      2.00000
     56      -1.9572      2.00000
     57      -1.8686      2.00000
     58      -1.8676      2.00000
     59      -1.7684      2.00000
     60      -1.6677      2.00000
     61      -1.6412      2.00000
     62      -1.5686      2.00000
     63      -1.4792      2.00000
     64      -1.4160      2.00000
     65      -1.3806      2.00000
     66      -1.2502      2.00000
     67      -1.0641      2.00000
     68      -0.9002      2.00000
     69      -0.8344      2.00000
     70      -0.7810      2.00000
     71      -0.6637      2.00000
     72      -0.5035      2.00000
     73       2.2140      2.00000
     74       2.3088      2.00000
     75       2.4018      2.00000
     76       2.4162      2.00000
     77       2.4938      2.00000
     78       2.5992      2.00000
     79       4.0053      0.00000
     80       4.2143      0.00000
     81       4.4349      0.00000
     82       4.4366      0.00000
     83       4.6991      0.00000
     84       4.9860      0.00000
     85       5.1379      0.00000
     86       5.2627      0.00000
     87       5.3383      0.00000
     88       5.3692      0.00000
     89       5.4639      0.00000
     90       5.6007      0.00000
     91       6.3286      0.00000
     92       6.3956      0.00000
     93       6.4790      0.00000
     94       6.5193      0.00000
     95       6.5574      0.00000
     96       6.6103      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4724      2.00000
      2     -59.3660      2.00000
      3     -59.2914      2.00000
      4     -59.2754      2.00000
      5     -59.1832      2.00000
      6     -59.0949      2.00000
      7     -28.3413      2.00000
      8     -28.3013      2.00000
      9     -28.2384      2.00000
     10     -28.1988      2.00000
     11     -28.1903      2.00000
     12     -28.1573      2.00000
     13     -28.1473      2.00000
     14     -28.1206      2.00000
     15     -28.1074      2.00000
     16     -28.0872      2.00000
     17     -28.0553      2.00000
     18     -28.0155      2.00000
     19     -28.0096      2.00000
     20     -27.9959      2.00000
     21     -27.9644      2.00000
     22     -27.9279      2.00000
     23     -27.9040      2.00000
     24     -27.8164      2.00000
     25     -11.6859      2.00000
     26     -11.5858      2.00000
     27     -11.5228      2.00000
     28     -11.4804      2.00000
     29     -11.4355      2.00000
     30     -11.4281      2.00000
     31     -11.3886      2.00000
     32     -11.3318      2.00000
     33     -11.2897      2.00000
     34     -11.2684      2.00000
     35     -11.2080      2.00000
     36     -11.1125      2.00000
     37      -4.1601      2.00000
     38      -4.1002      2.00000
     39      -4.0084      2.00000
     40      -3.9165      2.00000
     41      -3.9061      2.00000
     42      -3.7831      2.00000
     43      -3.6295      2.00000
     44      -3.5700      2.00000
     45      -3.4959      2.00000
     46      -3.4014      2.00000
     47      -3.3524      2.00000
     48      -3.2533      2.00000
     49      -2.9157      2.00000
     50      -2.7670      2.00000
     51      -2.6471      2.00000
     52      -2.5363      2.00000
     53      -2.5314      2.00000
     54      -2.4043      2.00000
     55      -2.1639      2.00000
     56      -2.1168      2.00000
     57      -2.0436      2.00000
     58      -2.0105      2.00000
     59      -2.0077      2.00000
     60      -1.9540      2.00000
     61      -1.9214      2.00000
     62      -1.8556      2.00000
     63      -1.8198      2.00000
     64      -1.8178      2.00000
     65      -1.7416      2.00000
     66      -1.6347      2.00000
     67      -1.1886      2.00000
     68      -1.0338      2.00000
     69      -0.9539      2.00000
     70      -0.9206      2.00000
     71      -0.8103      2.00000
     72      -0.6602      2.00000
     73       2.3488      2.00000
     74       2.4424      2.00000
     75       2.5354      2.00000
     76       2.5457      2.00000
     77       2.6265      2.00000
     78       2.7288      2.00000
     79       4.3679      0.00000
     80       4.5351      0.00000
     81       4.7009      0.00000
     82       4.7990      0.00000
     83       4.8920      0.00000
     84       5.0064      0.00000
     85       5.1674      0.00000
     86       5.2310      0.00000
     87       5.2814      0.00000
     88       5.3263      0.00000
     89       5.4469      0.00000
     90       5.5994      0.00000
     91       6.3478      0.00000
     92       6.4704      0.00000
     93       6.5446      0.00000
     94       6.6464      0.00000
     95       6.6738      0.00000
     96       6.7180      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4718      2.00000
      2     -59.3653      2.00000
      3     -59.2907      2.00000
      4     -59.2747      2.00000
      5     -59.1825      2.00000
      6     -59.0942      2.00000
      7     -28.3367      2.00000
      8     -28.3088      2.00000
      9     -28.2338      2.00000
     10     -28.2063      2.00000
     11     -28.2038      2.00000
     12     -28.1528      2.00000
     13     -28.1427      2.00000
     14     -28.1280      2.00000
     15     -28.1148      2.00000
     16     -28.1007      2.00000
     17     -28.0507      2.00000
     18     -28.0231      2.00000
     19     -28.0230      2.00000
     20     -28.0094      2.00000
     21     -27.9598      2.00000
     22     -27.9353      2.00000
     23     -27.9176      2.00000
     24     -27.8299      2.00000
     25     -11.5275      2.00000
     26     -11.4376      2.00000
     27     -11.4115      2.00000
     28     -11.3588      2.00000
     29     -11.3272      2.00000
     30     -11.2901      2.00000
     31     -11.2655      2.00000
     32     -11.2351      2.00000
     33     -11.2111      2.00000
     34     -11.1703      2.00000
     35     -11.1124      2.00000
     36     -11.0420      2.00000
     37      -4.3345      2.00000
     38      -4.2570      2.00000
     39      -4.1691      2.00000
     40      -4.0764      2.00000
     41      -4.0690      2.00000
     42      -3.9369      2.00000
     43      -3.8073      2.00000
     44      -3.7516      2.00000
     45      -3.6669      2.00000
     46      -3.5709      2.00000
     47      -3.5517      2.00000
     48      -3.4302      2.00000
     49      -2.7985      2.00000
     50      -2.6759      2.00000
     51      -2.5847      2.00000
     52      -2.5026      2.00000
     53      -2.4238      2.00000
     54      -2.3872      2.00000
     55      -2.3735      2.00000
     56      -2.2838      2.00000
     57      -2.2195      2.00000
     58      -2.1632      2.00000
     59      -2.1087      2.00000
     60      -2.0894      2.00000
     61      -2.0648      2.00000
     62      -2.0471      2.00000
     63      -1.9764      2.00000
     64      -1.9332      2.00000
     65      -1.8690      2.00000
     66      -1.8034      2.00000
     67      -1.2662      2.00000
     68      -1.1187      2.00000
     69      -1.0306      2.00000
     70      -1.0147      2.00000
     71      -0.9129      2.00000
     72      -0.7778      2.00000
     73       2.4695      2.00000
     74       2.5756      2.00000
     75       2.6690      2.00000
     76       2.6814      2.00000
     77       2.7616      2.00000
     78       2.8772      2.00000
     79       4.7448      0.00000
     80       4.8388      0.00000
     81       4.9282      0.00000
     82       4.9697      0.00000
     83       5.0485      0.00000
     84       5.1810      0.00000
     85       5.2184      0.00000
     86       5.2259      0.00000
     87       5.3121      0.00000
     88       5.4014      0.00000
     89       5.4812      0.00000
     90       5.6193      0.00000
     91       6.0652      0.00000
     92       6.1559      0.00000
     93       6.2761      0.00000
     94       6.3528      0.00000
     95       6.3852      0.00000
     96       6.4856      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4715      2.00000
      2     -59.3651      2.00000
      3     -59.2905      2.00000
      4     -59.2745      2.00000
      5     -59.1823      2.00000
      6     -59.0940      2.00000
      7     -28.3351      2.00000
      8     -28.3111      2.00000
      9     -28.2322      2.00000
     10     -28.2088      2.00000
     11     -28.2086      2.00000
     12     -28.1512      2.00000
     13     -28.1411      2.00000
     14     -28.1303      2.00000
     15     -28.1171      2.00000
     16     -28.1057      2.00000
     17     -28.0491      2.00000
     18     -28.0281      2.00000
     19     -28.0253      2.00000
     20     -28.0144      2.00000
     21     -27.9582      2.00000
     22     -27.9377      2.00000
     23     -27.9225      2.00000
     24     -27.8348      2.00000
     25     -11.4682      2.00000
     26     -11.3882      2.00000
     27     -11.3702      2.00000
     28     -11.3273      2.00000
     29     -11.2787      2.00000
     30     -11.2378      2.00000
     31     -11.2323      2.00000
     32     -11.1876      2.00000
     33     -11.1829      2.00000
     34     -11.1403      2.00000
     35     -11.0761      2.00000
     36     -11.0151      2.00000
     37      -4.3981      2.00000
     38      -4.3134      2.00000
     39      -4.2263      2.00000
     40      -4.1332      2.00000
     41      -4.1264      2.00000
     42      -3.9905      2.00000
     43      -3.8745      2.00000
     44      -3.8167      2.00000
     45      -3.7296      2.00000
     46      -3.6333      2.00000
     47      -3.6226      2.00000
     48      -3.4948      2.00000
     49      -2.7727      2.00000
     50      -2.6241      2.00000
     51      -2.5670      2.00000
     52      -2.5085      2.00000
     53      -2.4709      2.00000
     54      -2.4017      2.00000
     55      -2.3861      2.00000
     56      -2.3268      2.00000
     57      -2.3046      2.00000
     58      -2.2141      2.00000
     59      -2.1887      2.00000
     60      -2.1352      2.00000
     61      -2.1134      2.00000
     62      -2.0701      2.00000
     63      -1.9895      2.00000
     64      -1.9655      2.00000
     65      -1.8882      2.00000
     66      -1.8322      2.00000
     67      -1.2934      2.00000
     68      -1.1466      2.00000
     69      -1.0569      2.00000
     70      -1.0484      2.00000
     71      -0.9491      2.00000
     72      -0.8236      2.00000
     73       2.5232      2.00000
     74       2.6349      2.00000
     75       2.7295      2.00000
     76       2.7450      2.00000
     77       2.8239      2.00000
     78       2.9478      2.00000
     79       4.7848      0.00000
     80       4.8943      0.00000
     81       4.9705      0.00000
     82       5.0719      0.00000
     83       5.1987      0.00000
     84       5.2840      0.00000
     85       5.3028      0.00000
     86       5.3618      0.00000
     87       5.4546      0.00000
     88       5.4734      0.00000
     89       5.5718      0.00000
     90       5.6399      0.00000
     91       5.8512      0.00000
     92       5.9103      0.00000
     93       6.0653      0.00000
     94       6.1585      0.00000
     95       6.1889      0.00000
     96       6.3223      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4717      2.00000
      2     -59.3653      2.00000
      3     -59.2907      2.00000
      4     -59.2747      2.00000
      5     -59.1825      2.00000
      6     -59.0942      2.00000
      7     -28.3364      2.00000
      8     -28.3006      2.00000
      9     -28.2335      2.00000
     10     -28.2137      2.00000
     11     -28.1981      2.00000
     12     -28.1524      2.00000
     13     -28.1423      2.00000
     14     -28.1199      2.00000
     15     -28.1106      2.00000
     16     -28.1067      2.00000
     17     -28.0503      2.00000
     18     -28.0330      2.00000
     19     -28.0193      2.00000
     20     -28.0149      2.00000
     21     -27.9595      2.00000
     22     -27.9275      2.00000
     23     -27.9272      2.00000
     24     -27.8398      2.00000
     25     -11.5198      2.00000
     26     -11.4299      2.00000
     27     -11.4048      2.00000
     28     -11.3521      2.00000
     29     -11.3199      2.00000
     30     -11.2821      2.00000
     31     -11.2586      2.00000
     32     -11.2279      2.00000
     33     -11.2051      2.00000
     34     -11.1638      2.00000
     35     -11.1047      2.00000
     36     -11.0361      2.00000
     37      -4.1742      2.00000
     38      -4.1106      2.00000
     39      -4.0235      2.00000
     40      -3.9308      2.00000
     41      -3.9185      2.00000
     42      -3.8002      2.00000
     43      -3.7278      2.00000
     44      -3.6884      2.00000
     45      -3.6049      2.00000
     46      -3.5088      2.00000
     47      -3.4902      2.00000
     48      -3.3827      2.00000
     49      -2.8701      2.00000
     50      -2.7855      2.00000
     51      -2.6814      2.00000
     52      -2.6569      2.00000
     53      -2.5519      2.00000
     54      -2.5197      2.00000
     55      -2.5075      2.00000
     56      -2.3986      2.00000
     57      -2.3534      2.00000
     58      -2.2911      2.00000
     59      -2.2251      2.00000
     60      -2.2187      2.00000
     61      -2.2113      2.00000
     62      -2.1600      2.00000
     63      -2.0906      2.00000
     64      -2.0204      2.00000
     65      -1.9819      2.00000
     66      -1.9471      2.00000
     67      -1.2545      2.00000
     68      -1.1197      2.00000
     69      -1.0270      2.00000
     70      -1.0173      2.00000
     71      -0.9177      2.00000
     72      -0.7830      2.00000
     73       2.5949      2.00000
     74       2.6944      2.00000
     75       2.7865      2.00000
     76       2.7974      2.00000
     77       2.8783      2.00000
     78       2.9846      2.00000
     79       4.6603      0.00000
     80       4.7175      0.00000
     81       4.8306      0.00000
     82       4.8533      0.00000
     83       4.9446      0.00000
     84       5.0722      0.00000
     85       5.0873      0.00000
     86       5.1382      0.00000
     87       5.2055      0.00000
     88       5.2827      0.00000
     89       5.3611      0.00000
     90       5.5143      0.00000
     91       6.1139      0.00000
     92       6.2707      0.00000
     93       6.3439      0.00000
     94       6.3847      0.00000
     95       6.4760      0.00000
     96       6.5435      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4713      2.00000
      2     -59.3649      2.00000
      3     -59.2903      2.00000
      4     -59.2743      2.00000
      5     -59.1821      2.00000
      6     -59.0938      2.00000
      7     -28.3337      2.00000
      8     -28.2967      2.00000
      9     -28.2308      2.00000
     10     -28.2296      2.00000
     11     -28.1943      2.00000
     12     -28.1498      2.00000
     13     -28.1397      2.00000
     14     -28.1266      2.00000
     15     -28.1160      2.00000
     16     -28.1028      2.00000
     17     -28.0489      2.00000
     18     -28.0477      2.00000
     19     -28.0353      2.00000
     20     -28.0110      2.00000
     21     -27.9568      2.00000
     22     -27.9434      2.00000
     23     -27.9233      2.00000
     24     -27.8558      2.00000
     25     -11.4238      2.00000
     26     -11.3546      2.00000
     27     -11.3343      2.00000
     28     -11.3010      2.00000
     29     -11.2395      2.00000
     30     -11.2060      2.00000
     31     -11.1975      2.00000
     32     -11.1583      2.00000
     33     -11.1484      2.00000
     34     -11.1147      2.00000
     35     -11.0458      2.00000
     36     -10.9897      2.00000
     37      -4.1484      2.00000
     38      -4.0755      2.00000
     39      -3.9936      2.00000
     40      -3.9023      2.00000
     41      -3.8808      2.00000
     42      -3.7819      2.00000
     43      -3.7689      2.00000
     44      -3.7504      2.00000
     45      -3.6565      2.00000
     46      -3.5654      2.00000
     47      -3.5604      2.00000
     48      -3.4517      2.00000
     49      -2.9989      2.00000
     50      -2.9674      2.00000
     51      -2.8834      2.00000
     52      -2.7944      2.00000
     53      -2.7244      2.00000
     54      -2.6974      2.00000
     55      -2.6613      2.00000
     56      -2.5948      2.00000
     57      -2.4929      2.00000
     58      -2.4239      2.00000
     59      -2.3774      2.00000
     60      -2.3164      2.00000
     61      -2.2540      2.00000
     62      -2.1919      2.00000
     63      -2.1526      2.00000
     64      -2.0978      2.00000
     65      -2.0138      2.00000
     66      -1.9555      2.00000
     67      -1.2817      2.00000
     68      -1.1632      2.00000
     69      -1.0709      2.00000
     70      -1.0647      2.00000
     71      -0.9767      2.00000
     72      -0.8581      2.00000
     73       2.7811      2.00000
     74       2.8862      2.00000
     75       2.9790      2.00000
     76       2.9946      2.00000
     77       3.0715      2.00000
     78       3.1882      2.00000
     79       4.6802      0.00000
     80       4.7352      0.00000
     81       4.8139      0.00000
     82       4.9090      0.00000
     83       5.0515      0.00000
     84       5.0694      0.00000
     85       5.1142      0.00000
     86       5.1509      0.00000
     87       5.2348      0.00000
     88       5.2483      0.00000
     89       5.3751      0.00000
     90       5.4008      0.00000
     91       5.7931      0.00000
     92       6.0008      0.00000
     93       6.0845      0.00000
     94       6.2004      0.00000
     95       6.2972      0.00000
     96       6.3483      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4712      2.00000
      2     -59.3647      2.00000
      3     -59.2902      2.00000
      4     -59.2741      2.00000
      5     -59.1819      2.00000
      6     -59.0936      2.00000
      7     -28.3327      2.00000
      8     -28.2878      2.00000
      9     -28.2434      2.00000
     10     -28.2297      2.00000
     11     -28.1854      2.00000
     12     -28.1487      2.00000
     13     -28.1403      2.00000
     14     -28.1386      2.00000
     15     -28.1071      2.00000
     16     -28.0939      2.00000
     17     -28.0627      2.00000
     18     -28.0490      2.00000
     19     -28.0466      2.00000
     20     -28.0021      2.00000
     21     -27.9571      2.00000
     22     -27.9558      2.00000
     23     -27.9144      2.00000
     24     -27.8695      2.00000
     25     -11.3855      2.00000
     26     -11.3298      2.00000
     27     -11.3094      2.00000
     28     -11.2759      2.00000
     29     -11.2122      2.00000
     30     -11.1817      2.00000
     31     -11.1652      2.00000
     32     -11.1395      2.00000
     33     -11.1207      2.00000
     34     -11.0910      2.00000
     35     -11.0261      2.00000
     36     -10.9686      2.00000
     37      -3.9796      2.00000
     38      -3.9675      2.00000
     39      -3.8770      2.00000
     40      -3.7833      2.00000
     41      -3.7396      2.00000
     42      -3.7303      2.00000
     43      -3.7207      2.00000
     44      -3.6641      2.00000
     45      -3.6223      2.00000
     46      -3.5641      2.00000
     47      -3.5082      2.00000
     48      -3.4627      2.00000
     49      -3.2240      2.00000
     50      -3.2137      2.00000
     51      -3.1269      2.00000
     52      -3.0247      2.00000
     53      -2.9903      2.00000
     54      -2.9079      2.00000
     55      -2.7838      2.00000
     56      -2.6805      2.00000
     57      -2.5903      2.00000
     58      -2.5093      2.00000
     59      -2.4020      2.00000
     60      -2.3888      2.00000
     61      -2.2424      2.00000
     62      -2.2289      2.00000
     63      -2.2043      2.00000
     64      -2.1165      2.00000
     65      -2.0278      2.00000
     66      -1.9627      2.00000
     67      -1.2800      2.00000
     68      -1.1803      2.00000
     69      -1.0905      2.00000
     70      -1.0759      2.00000
     71      -0.9987      2.00000
     72      -0.8891      2.00000
     73       2.9387      2.00000
     74       3.0363      2.00000
     75       3.1285      2.00000
     76       3.1475      2.00000
     77       3.2196      2.00000
     78       3.3337      2.00000
     79       4.6151      0.00000
     80       4.6845      0.00000
     81       4.7689      0.00000
     82       4.8639      0.00000
     83       4.9292      0.00000
     84       4.9900      0.00000
     85       5.0321      0.00000
     86       5.0997      0.00000
     87       5.1176      0.00000
     88       5.1379      0.00000
     89       5.2104      0.00000
     90       5.3056      0.00000
     91       5.9006      0.00000
     92       6.0178      0.00000
     93       6.0453      0.00000
     94       6.1954      0.00000
     95       6.2565      0.00000
     96       6.3357      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
 65.812  69.434  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.434  73.260  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.005  -0.000  -0.000  22.663  -0.000  -0.000
  0.081   0.086  -0.000  17.005   0.000  -0.000  22.663   0.000
  0.000   0.000  -0.000   0.000  17.005  -0.000   0.000  22.663
 -0.000  -0.000  22.663  -0.000  -0.000  30.214  -0.000  -0.000
  0.109   0.115  -0.000  22.663   0.000  -0.000  30.214   0.000
  0.000   0.000  -0.000   0.000  22.663  -0.000   0.000  30.214
 -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
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.857  -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   3.933   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   3.933  -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
  0.857  -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   4.437
   12        1.509   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    0.3679: real time    0.3680
    FORLOC:  cpu time    0.0090: real time    0.0090
    FORNL :  cpu time    1.8457: real time    1.8467
    STRESS:  cpu time    5.5373: real time    5.5404
    FORCOR:  cpu time    0.0575: real time    0.0575
    FORHAR:  cpu time    0.0186: real time    0.0186
    MIXING:  cpu time    0.0030: real time    0.0030
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         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)   -5.10738

 E6    (eV) :    -2.0051
 E8    (eV) :    -3.1023
 % E8        : 60.74
    FORVDW:  cpu time    0.0466: real time    0.0466

  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  202589.55723202589.55723************    -0.00000     0.00000    -0.00000
  Hartree205241.60996205241.60996************     0.00000    -0.00000     0.00000
  E(xc)    -663.64969  -663.64969  -665.31536    -0.00000     0.00000    -0.00000
  Local  ************************410800.85426    -0.00013     0.00000    -0.00000
  n-local  1360.38902  1369.26485  1381.58329   -25.96616     0.19882    -0.02332
  augment  -408.20243  -408.20227  -408.96971     0.00014     0.00000    -0.00000
  Kinetic  2334.33817  2385.00393  2319.79690   -73.44082    -0.57015    -1.94902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65061    -4.65061    -4.24230    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16936    42.16936    45.85486     0.00000     0.00000    -0.00000
  in kB      75.77820    75.77820    82.40102     0.00000     0.00000    -0.00000
  external pressure =       77.99 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
 -----------------------------------------------------------------------------------------------
   0.114E-06 -.574E-07 0.368E+04   0.757E-07 -.422E-07 -.369E+04   0.104E-16 -.677E-17 0.811E+00   0.938E-08 -.542E-08 -.464E-01
   0.119E-06 -.276E-07 0.237E+04   0.794E-07 -.443E-07 -.236E+04   -.208E-16 0.136E-16 -.117E+01   0.714E-08 -.412E-08 0.394E-01
   -.726E-06 0.387E-06 0.218E+04   -.151E-06 0.889E-07 -.218E+04   0.217E-18 0.196E-17 0.110E+01   0.793E-08 -.458E-08 -.405E-01
   -.708E-06 0.414E-06 0.856E+03   -.154E-06 0.904E-07 -.853E+03   0.000E+00 -.141E-16 -.114E+01   0.856E-08 -.494E-08 0.413E-01
   0.915E-06 -.593E-06 0.672E+03   0.818E-07 -.458E-07 -.675E+03   -.163E-17 0.239E-17 0.108E+01   0.824E-08 -.476E-08 -.429E-01
   0.931E-06 -.558E-06 -.648E+03   0.795E-07 -.443E-07 0.651E+03   0.208E-16 -.280E-16 -.115E+01   0.872E-08 -.504E-08 0.419E-01
   0.869E-07 -.127E-06 -.831E+03   0.737E-07 -.411E-07 0.828E+03   -.542E-18 0.250E-17 0.108E+01   0.869E-08 -.502E-08 -.450E-01
   0.496E-07 -.536E-07 -.215E+04   0.792E-07 -.442E-07 0.215E+04   -.694E-17 -.141E-16 -.114E+01   0.876E-08 -.506E-08 0.421E-01
   -.714E-06 0.354E-06 -.233E+04   -.151E-06 0.886E-07 0.233E+04   0.651E-18 0.152E-17 0.108E+01   0.857E-08 -.495E-08 -.447E-01
   -.720E-06 0.416E-06 -.365E+04   -.148E-06 0.872E-07 0.366E+04   0.000E+00 -.148E-18 -.731E+00   0.126E-07 -.725E-08 0.559E-01
   0.947E-06 -.565E-06 0.590E+03   0.765E-07 -.426E-07 -.593E+03   0.694E-17 0.153E-18 0.753E+00   0.120E-07 -.695E-08 -.500E-01
   0.956E-06 -.513E-06 -.726E+03   0.757E-07 -.422E-07 0.729E+03   0.000E+00 0.678E-17 -.804E+00   0.127E-07 -.730E-08 0.492E-01
   -.285E-05 0.161E-05 0.519E+04   -.152E-06 0.849E-07 -.519E+04   0.347E-17 0.596E-21 0.294E-02   -.967E-08 0.558E-08 -.124E-01
   0.285E-05 -.167E-05 0.260E+04   0.297E-06 -.175E-06 -.260E+04   0.173E-16 -.631E-20 -.311E-01   -.789E-08 0.455E-08 0.115E-02
   -.489E-07 0.115E-07 0.210E+02   -.153E-06 0.852E-07 -.209E+02   0.139E-16 -.519E-20 -.256E-01   -.844E-08 0.487E-08 0.808E-03
   -.287E-05 0.165E-05 -.256E+04   -.153E-06 0.855E-07 0.256E+04   0.694E-17 0.693E-17 -.281E-01   -.480E-08 0.277E-08 -.699E-03
   0.290E-05 -.165E-05 -.513E+04   0.297E-06 -.174E-06 0.513E+04   -.694E-17 -.695E-17 -.339E-01   -.199E-08 0.115E-08 0.170E-01
   -.648E-07 0.389E-07 -.117E+03   -.152E-06 0.849E-07 0.117E+03   -.347E-17 0.139E-16 0.106E-01   -.117E-07 0.676E-08 -.555E-03
 -----------------------------------------------------------------------------------------------
   0.117E-05 -.933E-06 0.299E+00   0.730E-13 -.272E-12 0.227E-12   0.403E-16 -.203E-16 -.325E+00   0.687E-07 -.397E-07 0.551E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.943370
      0.00000      0.00000      8.78745        -0.000000      0.000000      1.751379
      1.76964      1.02170     12.02179        -0.000000     -0.000000     -1.719492
      1.76964      1.02170     15.67418        -0.000000      0.000000      1.750288
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.740899
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.736597
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.742805
      0.00000      0.00000     29.50328        -0.000000      0.000000      1.746150
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.765682
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.017869
     -0.00000      2.04340     59.66285         0.000000     -0.000000     -2.032919
     -0.00000      2.04340     63.32253         0.000000      0.000000      1.967709
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.041611
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001902
      0.00000      0.00000     20.76013        -0.000000     -0.000000     -0.000319
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.008209
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.041176
      0.00000      0.00000     61.49002        -0.000000      0.000000      0.064587
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.019875


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54517866 eV

  energy  without entropy=     -107.54517866  energy(sigma->0) =     -107.54517866
 


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


    POTLOK:  cpu time    0.2231: real time    0.2231


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


     LOOP+:  cpu time  214.7771: real time  214.9117
    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   4.437
   12        1.509   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   112995. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4666. 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):      222.097
                            User time (sec):      214.561
                          System time (sec):        7.536
                         Elapsed time (sec):      222.424
  
                   Maximum memory used (kb):      236648.
                   Average memory used (kb):           0.
  
                          Minor page faults:        69146
                          Major page faults:            0
                 Voluntary context switches:          864
