 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  00:41:05
 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_d3              
  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  0.519-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.564-  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  0.541-  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_d3              

 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  0.51909287
   0.33333333  0.66666667  0.56362136
   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  0.54132464
 
 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 42.66285025
  -0.00000000  2.04339972 46.32252757
   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 44.49001938
 


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


 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   :       9913.92 KBytes
  max/ min on nodes  :       2518.62       2435.98


 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   113004. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4675. 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         1296
 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    0.0022: real time    0.0022


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


    POTLOK:  cpu time    0.1190: real time    0.1193
    SETDIJ:  cpu time    0.2704: real time    0.2746
     EDDAV:  cpu time   26.3766: real time   26.4336
       DOS:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   26.7689: real time   26.8304

 eigenvalue-minimisations  :  8592
 total energy-change (2. order) : 0.1222565E+04  (-0.6631973E+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  =    299179.91729297
  -Hartree energ DENC   =   -309674.93507679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69068116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01160146
  eigenvalues    EBANDS =      -877.92737250
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1222.56524544 eV

  energy without entropy =     1222.57684690  energy(sigma->0) =     1222.57104617


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




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


     EDDAV:  cpu time   27.9343: real time   27.9944
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   27.9359: real time   27.9960

 eigenvalue-minimisations  :  9056
 total energy-change (2. order) :-0.1220697E+04  (-0.1190507E+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  =    299179.91729297
  -Hartree energ DENC   =   -309674.93507679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69068116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00196950
  eigenvalues    EBANDS =     -2098.63393846
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.86831145 eV

  energy without entropy =        1.87028095  energy(sigma->0) =        1.86929620


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




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


     EDDAV:  cpu time   26.2043: real time   26.2610
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   26.2060: real time   26.2627

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) :-0.1048893E+03  (-0.1039964E+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  =    299179.91729297
  -Hartree energ DENC   =   -309674.93507679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69068116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.52519513
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.02097573 eV

  energy without entropy =     -103.02097573  energy(sigma->0) =     -103.02097573


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




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


     EDDAV:  cpu time   29.0865: real time   29.1502
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   29.0873: real time   29.1510

 eigenvalue-minimisations  :  9512
 total energy-change (2. order) :-0.4332990E+01  (-0.4312999E+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  =    299179.91729297
  -Hartree energ DENC   =   -309674.93507679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69068116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.85818486
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35396545 eV

  energy without entropy =     -107.35396545  energy(sigma->0) =     -107.35396545


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




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


     EDDAV:  cpu time   29.9365: real time   30.0005
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7075: real time    0.7089
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   30.6487: real time   30.7141

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.1347206E+00  (-0.1344999E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8325739 magnetization 

 Broyden mixing:
  rms(total) = 0.23314E+01    rms(broyden)= 0.23313E+01
  rms(prec ) = 0.23354E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309674.93507679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69068116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.99290542
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48868601 eV

  energy without entropy =     -107.48868601  energy(sigma->0) =     -107.48868601


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




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


    POTLOK:  cpu time    0.0970: real time    0.0972
    SETDIJ:  cpu time    0.2390: real time    0.2393
     EDDAV:  cpu time   25.4928: real time   25.5466
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.8209: real time    0.8225
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time   26.6531: real time   26.7091

 eigenvalue-minimisations  :  8336
 total energy-change (2. order) : 0.1858017E+01  (-0.1142789E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7738642 magnetization 

 Broyden mixing:
  rms(total) = 0.18675E+01    rms(broyden)= 0.18675E+01
  rms(prec ) = 0.18706E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4142
  4.4142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309711.25940459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33249710
  PAW double counting   =      9722.92240975    -9266.83839532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.41456904
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.63066947 eV

  energy without entropy =     -105.63066947  energy(sigma->0) =     -105.63066947


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




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


    POTLOK:  cpu time    0.0899: real time    0.0901
    SETDIJ:  cpu time    0.2404: real time    0.2407
     EDDAV:  cpu time   24.9546: real time   25.0059
       DOS:  cpu time    0.0013: real time    0.0012
    CHARGE:  cpu time    0.7051: real time    0.7065
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   25.9943: real time   26.0476

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.2917150E+01  (-0.1171716E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4588076 magnetization 

 Broyden mixing:
  rms(total) = 0.72006E+00    rms(broyden)= 0.72006E+00
  rms(prec ) = 0.72162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9630
  1.3606  6.5653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309797.07639767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07172361
  PAW double counting   =     10748.14923100   -10295.98740528
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -2074.49746341
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71351921 eV

  energy without entropy =     -102.71351910  energy(sigma->0) =     -102.71351916


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




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


    POTLOK:  cpu time    0.0920: real time    0.0922
    SETDIJ:  cpu time    0.2392: real time    0.2395
     EDDAV:  cpu time   26.7611: real time   26.8192
       DOS:  cpu time    0.0013: real time    0.0014
    CHARGE:  cpu time    0.7611: real time    0.7626
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   27.8580: real time   27.9182

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) : 0.3368221E-01  (-0.3290666E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2173560 magnetization 

 Broyden mixing:
  rms(total) = 0.49014E+00    rms(broyden)= 0.49013E+00
  rms(prec ) = 0.49146E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5261
  8.1376  1.2204  1.2204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309780.00212487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.48938066
  PAW double counting   =     11410.30840190   -10959.97799124
  entropy T*S    EENTRO =        -0.00001100
  eigenvalues    EBANDS =     -2089.12428509
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67983700 eV

  energy without entropy =     -102.67982600  energy(sigma->0) =     -102.67983150


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




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


    POTLOK:  cpu time    0.0936: real time    0.0938
    SETDIJ:  cpu time    0.2289: real time    0.2293
     EDDAV:  cpu time   28.8198: real time   28.8783
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7134: real time    0.7149
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   29.8608: real time   29.9213

 eigenvalue-minimisations  :  9736
 total energy-change (2. order) :-0.1508327E+00  (-0.4697950E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0885264 magnetization 

 Broyden mixing:
  rms(total) = 0.36005E+00    rms(broyden)= 0.36005E+00
  rms(prec ) = 0.36190E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4441
  9.1019  1.0445  1.8150  1.8150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309772.93635162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32722372
  PAW double counting   =     11853.48885428   -11403.83916012
  entropy T*S    EENTRO =        -0.00001166
  eigenvalues    EBANDS =     -2095.49801689
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83066966 eV

  energy without entropy =     -102.83065800  energy(sigma->0) =     -102.83066383


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




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


    POTLOK:  cpu time    0.0909: real time    0.0910
    SETDIJ:  cpu time    0.2325: real time    0.2328
     EDDAV:  cpu time   25.3467: real time   25.3996
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7426: real time    0.7440
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   26.4169: real time   26.4716

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.1711246E+00  (-0.1441367E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1234849 magnetization 

 Broyden mixing:
  rms(total) = 0.24820E+00    rms(broyden)= 0.24820E+00
  rms(prec ) = 0.24962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6927
  9.8810  4.5979  2.0080  0.9884  0.9884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309761.37083887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56100540
  PAW double counting   =     12184.40087123   -11734.28214944
  entropy T*S    EENTRO =        -0.00000072
  eigenvalues    EBANDS =     -2107.59522530
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65954506 eV

  energy without entropy =     -102.65954434  energy(sigma->0) =     -102.65954470


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




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


    POTLOK:  cpu time    0.0868: real time    0.0869
    SETDIJ:  cpu time    0.2238: real time    0.2240
     EDDAV:  cpu time   25.0398: real time   25.0925
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7572: real time    0.7587
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   26.1121: real time   26.1668

 eigenvalue-minimisations  :  8056
 total energy-change (2. order) : 0.2248029E+00  (-0.8903680E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3256668 magnetization 

 Broyden mixing:
  rms(total) = 0.14981E+00    rms(broyden)= 0.14981E+00
  rms(prec ) = 0.14986E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1186
  9.8878  4.5890  2.0621  0.9793  0.9793  0.2143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309753.71035427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19690692
  PAW double counting   =     12483.03064521   -12031.38950369
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.18922899
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43474219 eV

  energy without entropy =     -102.43474219  energy(sigma->0) =     -102.43474219


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




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


    POTLOK:  cpu time    0.0804: real time    0.0805
    SETDIJ:  cpu time    0.2211: real time    0.2213
     EDDAV:  cpu time   27.0293: real time   27.0861
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7074: real time    0.7088
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   28.0430: real time   28.1016

 eigenvalue-minimisations  :  8912
 total energy-change (2. order) :-0.9442905E-02  (-0.9201902E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3384483 magnetization 

 Broyden mixing:
  rms(total) = 0.49408E-01    rms(broyden)= 0.49408E-01
  rms(prec ) = 0.49645E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7005
  9.3877  4.6999  1.9853  0.9551  0.9551  0.4604  0.4604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309754.68716673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20666744
  PAW double counting   =     12488.49926259   -12036.84514548
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.24459554
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44418510 eV

  energy without entropy =     -102.44418509  energy(sigma->0) =     -102.44418509


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




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


    POTLOK:  cpu time    0.0911: real time    0.0913
    SETDIJ:  cpu time    0.2465: real time    0.2467
     EDDAV:  cpu time   26.2212: real time   26.2770
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7104: real time    0.7118
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   27.2736: real time   27.3312

 eigenvalue-minimisations  :  8512
 total energy-change (2. order) : 0.3750721E-02  (-0.7833028E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3373385 magnetization 

 Broyden mixing:
  rms(total) = 0.68018E-01    rms(broyden)= 0.68018E-01
  rms(prec ) = 0.68060E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6407
  9.4222  4.4328  2.2621  1.4205  1.4205  0.9244  0.9244  0.3187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309751.55067852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19257121
  PAW double counting   =     12423.99715143   -11972.32854165
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.37772948
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44043438 eV

  energy without entropy =     -102.44043437  energy(sigma->0) =     -102.44043437


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




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


    POTLOK:  cpu time    0.0750: real time    0.0751
    SETDIJ:  cpu time    0.2358: real time    0.2361
     EDDAV:  cpu time   26.7060: real time   26.7609
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7428: real time    0.7441
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   27.7637: real time   27.8203

 eigenvalue-minimisations  :  8592
 total energy-change (2. order) :-0.9921832E-04  (-0.2151837E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3258114 magnetization 

 Broyden mixing:
  rms(total) = 0.46903E-01    rms(broyden)= 0.46903E-01
  rms(prec ) = 0.46954E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9867
 10.0787  6.0437  4.3393  1.5880  1.5880  1.0911  0.9628  0.8620  0.3263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.40109534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18653041
  PAW double counting   =     12421.96269698   -11970.34144451
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.47401376
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44053360 eV

  energy without entropy =     -102.44053359  energy(sigma->0) =     -102.44053359


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




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


    POTLOK:  cpu time    0.0845: real time    0.0847
    SETDIJ:  cpu time    0.2155: real time    0.2158
     EDDAV:  cpu time   25.7669: real time   25.8204
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6217: real time    0.6228
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   26.6933: real time   26.7483

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.8229771E-03  (-0.6753669E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3259416 magnetization 

 Broyden mixing:
  rms(total) = 0.39281E-01    rms(broyden)= 0.39281E-01
  rms(prec ) = 0.39291E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0170
  9.9324  7.7987  4.7320  1.8735  1.3438  1.3438  1.0460  0.8873  0.8873  0.3254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.39604227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25432742
  PAW double counting   =     12453.57914939   -12001.87499178
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.62894600
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43971062 eV

  energy without entropy =     -102.43971061  energy(sigma->0) =     -102.43971062


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




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


    POTLOK:  cpu time    0.0814: real time    0.0816
    SETDIJ:  cpu time    0.2236: real time    0.2240
     EDDAV:  cpu time   27.4064: real time   27.4635
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7303: real time    0.7316
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   28.4479: real time   28.5068

 eigenvalue-minimisations  :  9048
 total energy-change (2. order) :-0.1578636E-03  (-0.1353293E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3161806 magnetization 

 Broyden mixing:
  rms(total) = 0.37465E-01    rms(broyden)= 0.37465E-01
  rms(prec ) = 0.37483E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7851
  9.9764  7.7978  4.8011  1.8613  1.3370  1.3370  1.1072  0.8920  0.8920  0.3238
  0.3102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.60651709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24899793
  PAW double counting   =     12438.89730714   -11987.22321895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.38323015
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43986848 eV

  energy without entropy =     -102.43986848  energy(sigma->0) =     -102.43986848


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




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


    POTLOK:  cpu time    0.0952: real time    0.0954
    SETDIJ:  cpu time    0.2762: real time    0.2765
     EDDAV:  cpu time   26.5943: real time   26.6507
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.7052: real time    0.7069
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time   27.6807: real time   27.7392

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) :-0.2313067E-05  (-0.1058880E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3148738 magnetization 

 Broyden mixing:
  rms(total) = 0.37444E-01    rms(broyden)= 0.37444E-01
  rms(prec ) = 0.37461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6108
  9.9230  7.7690  4.7792  1.8993  1.3560  1.3560  1.0760  0.8900  0.8900  0.3254
  0.5326  0.5326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.66174268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24696046
  PAW double counting   =     12439.72564555   -11988.05802196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.31950480
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43987079 eV

  energy without entropy =     -102.43987079  energy(sigma->0) =     -102.43987079


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




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


    POTLOK:  cpu time    0.1306: real time    0.1309
    SETDIJ:  cpu time    0.2435: real time    0.2440
     EDDAV:  cpu time   24.7821: real time   24.8327
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7388: real time    0.7402
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   25.9008: real time   25.9536

 eigenvalue-minimisations  :  7784
 total energy-change (2. order) : 0.1711329E-04  (-0.1668955E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3153878 magnetization 

 Broyden mixing:
  rms(total) = 0.38181E-01    rms(broyden)= 0.38181E-01
  rms(prec ) = 0.38198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9035
  9.6525  8.9837  5.1296  3.8720  2.0378  2.0378  1.1478  1.1478  1.0469  0.8826
  0.8826  0.3255  0.5997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.47133465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24684174
  PAW double counting   =     12440.46214751   -11988.79274678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.51155413
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43985368 eV

  energy without entropy =     -102.43985368  energy(sigma->0) =     -102.43985368


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




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


    POTLOK:  cpu time    0.0875: real time    0.0877
    SETDIJ:  cpu time    0.2225: real time    0.2228
     EDDAV:  cpu time   25.2369: real time   25.2892
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7238: real time    0.7251
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   26.2766: real time   26.3307

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.1937171E-03  (-0.3412289E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3190355 magnetization 

 Broyden mixing:
  rms(total) = 0.29237E-01    rms(broyden)= 0.29237E-01
  rms(prec ) = 0.29244E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8202
  9.9291  9.1047  5.1290  3.5720  2.7982  1.9281  1.1873  1.1873  0.3255  1.1020
  0.9131  0.9131  0.6966  0.6966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.07578081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24744253
  PAW double counting   =     12454.90090160   -12003.23551226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.90350366
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43965996 eV

  energy without entropy =     -102.43965996  energy(sigma->0) =     -102.43965996


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




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


    POTLOK:  cpu time    0.0874: real time    0.0875
    SETDIJ:  cpu time    0.2244: real time    0.2246
     EDDAV:  cpu time   24.5766: real time   24.6274
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7413: real time    0.7426
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   25.6361: real time   25.6886

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) : 0.7460581E-05  (-0.9361876E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3208209 magnetization 

 Broyden mixing:
  rms(total) = 0.28318E-01    rms(broyden)= 0.28318E-01
  rms(prec ) = 0.28323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6790
 10.2490  8.6882  5.3813  4.0857  2.1070  2.1070  1.1672  1.1672  1.1253  0.9161
  0.9161  0.3255  0.7127  0.7127  0.5240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.04255288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24892319
  PAW double counting   =     12458.13767107   -12006.47148515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.93900136
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43965250 eV

  energy without entropy =     -102.43965250  energy(sigma->0) =     -102.43965250


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




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


    POTLOK:  cpu time    0.0899: real time    0.0900
    SETDIJ:  cpu time    0.2232: real time    0.2236
     EDDAV:  cpu time   25.0798: real time   25.1319
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6855: real time    0.6868
    MIXING:  cpu time    0.0060: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   26.0854: real time   26.1394

 eigenvalue-minimisations  :  8232
 total energy-change (2. order) : 0.9684391E-05  (-0.8593294E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3213399 magnetization 

 Broyden mixing:
  rms(total) = 0.26835E-01    rms(broyden)= 0.26835E-01
  rms(prec ) = 0.26839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5680
 10.2186  8.4740  5.6018  4.2724  2.0129  2.0129  1.1674  1.0821  1.0821  0.9227
  0.9227  0.8372  0.8372  0.3255  0.6594  0.6594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.07985897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24923357
  PAW double counting   =     12460.62187348   -12008.95544991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.90223363
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43964282 eV

  energy without entropy =     -102.43964281  energy(sigma->0) =     -102.43964282


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




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


    POTLOK:  cpu time    0.0895: real time    0.0897
    SETDIJ:  cpu time    0.2386: real time    0.2389
     EDDAV:  cpu time   20.4352: real time   20.4776
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7061: real time    0.7076
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   21.4748: real time   21.5192

 eigenvalue-minimisations  :  6344
 total energy-change (2. order) : 0.2976141E-05  (-0.2293549E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3216909 magnetization 

 Broyden mixing:
  rms(total) = 0.26569E-01    rms(broyden)= 0.26569E-01
  rms(prec ) = 0.26573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6756
 10.2602  8.3463  6.1019  4.4651  2.7578  2.7578  1.6831  1.3651  1.3651  0.3255
  1.0244  1.0244  0.9320  0.9320  0.8101  0.6668  0.6668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.06690325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24889436
  PAW double counting   =     12461.47804229   -12009.81149497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.91497091
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43963984 eV

  energy without entropy =     -102.43963984  energy(sigma->0) =     -102.43963984


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




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


    POTLOK:  cpu time    0.0906: real time    0.0907
    SETDIJ:  cpu time    0.2284: real time    0.2288
     EDDAV:  cpu time   17.1062: real time   17.1330
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5071: real time    0.5078
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   17.9378: real time   17.9658

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) : 0.1357569E-04  (-0.4700776E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3219520 magnetization 

 Broyden mixing:
  rms(total) = 0.23746E-01    rms(broyden)= 0.23746E-01
  rms(prec ) = 0.23750E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7363
 10.3917  8.8253  6.8616  4.7759  3.3763  3.3763  1.6074  1.5515  1.1674  1.1674
  0.3255  0.9787  0.9787  0.9494  0.8147  0.8147  0.6452  0.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.21714954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24855901
  PAW double counting   =     12464.06099641   -12012.39428342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.76454136
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43962627 eV

  energy without entropy =     -102.43962626  energy(sigma->0) =     -102.43962627


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




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


    POTLOK:  cpu time    0.0779: real time    0.0780
    SETDIJ:  cpu time    0.2039: real time    0.2041
     EDDAV:  cpu time   17.7644: real time   17.7912
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.5109: real time    0.5116
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   18.5619: real time   18.5896

 eigenvalue-minimisations  :  7856
 total energy-change (2. order) : 0.7769604E-05  (-0.6583245E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222841 magnetization 

 Broyden mixing:
  rms(total) = 0.21386E-01    rms(broyden)= 0.21386E-01
  rms(prec ) = 0.21389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6286
 10.4599  8.9722  6.2458  4.6380  3.3913  3.3913  1.7000  1.7000  1.1321  1.1321
  1.0805  1.0805  0.3255  0.9351  0.8808  0.8808  0.6781  0.6781  0.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.27769064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24845648
  PAW double counting   =     12466.46346046   -12014.79631763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.70431980
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43961850 eV

  energy without entropy =     -102.43961849  energy(sigma->0) =     -102.43961850


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




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


    POTLOK:  cpu time    0.0720: real time    0.0721
    SETDIJ:  cpu time    0.2052: real time    0.2054
     EDDAV:  cpu time   12.2381: real time   12.2567
       DOS:  cpu time    0.0009: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   12.5161: real time   12.5349

 eigenvalue-minimisations  :  4584
 total energy-change (2. order) :-0.1706212E-08  (-0.6385332E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222841 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    299179.91729297
  -Hartree energ DENC   =   -309752.26591461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24866599
  PAW double counting   =     12466.66966173   -12015.00250192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.71632231
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43961850 eV

  energy without entropy =     -102.43961850  energy(sigma->0) =     -102.43961850


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8753       2 -94.9001       3 -94.8181       4 -94.7984       5 -94.7227
       6 -94.7054       7 -94.6307       8 -94.6144       9 -94.5389      10 -94.5067
      11 -94.5439      12 -94.5397      13 -68.1667      14 -68.0582      15 -67.9679
      16 -67.8756      17 -67.7878      18 -67.8362
 
 
 
 E-fermi :   3.4902     XC(G=0):  -5.5380     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4943      2.00000
      2     -59.3879      2.00000
      3     -59.2973      2.00000
      4     -59.2051      2.00000
      5     -59.1635      2.00000
      6     -59.1171      2.00000
      7     -28.4221      2.00000
      8     -28.3198      2.00000
      9     -28.2285      2.00000
     10     -28.1366      2.00000
     11     -28.0979      2.00000
     12     -28.0979      2.00000
     13     -28.0882      2.00000
     14     -28.0459      2.00000
     15     -27.9945      2.00000
     16     -27.9945      2.00000
     17     -27.9033      2.00000
     18     -27.9033      2.00000
     19     -27.8114      2.00000
     20     -27.8114      2.00000
     21     -27.7675      2.00000
     22     -27.7675      2.00000
     23     -27.7240      2.00000
     24     -27.7240      2.00000
     25     -13.3652      2.00000
     26     -13.2360      2.00000
     27     -13.1395      2.00000
     28     -13.0367      2.00000
     29     -12.9227      2.00000
     30     -12.8852      2.00000
     31     -12.5131      2.00000
     32     -12.3498      2.00000
     33     -12.2270      2.00000
     34     -12.1072      2.00000
     35     -12.0536      2.00000
     36     -11.9575      2.00000
     37      -5.0550      2.00000
     38      -4.8069      2.00000
     39      -4.5023      2.00000
     40      -4.1843      2.00000
     41      -4.1381      2.00000
     42      -3.7757      2.00000
     43      -2.3842      2.00000
     44      -1.8867      2.00000
     45      -1.3175      2.00000
     46      -1.2950      2.00000
     47      -0.7261      2.00000
     48      -0.2405      2.00000
     49      -0.1111      2.00000
     50      -0.1111      2.00000
     51      -0.0332      2.00000
     52      -0.0332      2.00000
     53       0.0599      2.00000
     54       0.0599      2.00000
     55       0.1505      2.00000
     56       0.1505      2.00000
     57       0.2477      2.00000
     58       0.2477      2.00000
     59       0.2565      2.00000
     60       0.2565      2.00000
     61       0.4565      2.00000
     62       0.4565      2.00000
     63       0.5395      2.00000
     64       0.5395      2.00000
     65       0.6319      2.00000
     66       0.6319      2.00000
     67       0.7247      2.00000
     68       0.7247      2.00000
     69       0.8202      2.00000
     70       0.8202      2.00000
     71       0.8359      2.00000
     72       0.8359      2.00000
     73       1.9834      2.00000
     74       2.2689      2.00000
     75       2.4469      2.00000
     76       2.5598      2.00000
     77       2.8023      2.00000
     78       3.0044      2.00000
     79       4.8018      0.00000
     80       4.8018      0.00000
     81       4.9029      0.00000
     82       4.9029      0.00000
     83       4.9204      0.00000
     84       4.9205      0.00000
     85       4.9947      0.00000
     86       4.9948      0.00000
     87       5.0305      0.00000
     88       5.0307      0.00000
     89       5.0890      0.00000
     90       5.0901      0.00000
     91       5.1215      0.00000
     92       5.1270      0.00000
     93       5.1938      0.00000
     94       5.2050      0.00000
     95       5.2236      0.00000
     96       5.2296      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4940      2.00000
      2     -59.3876      2.00000
      3     -59.2970      2.00000
      4     -59.2048      2.00000
      5     -59.1632      2.00000
      6     -59.1168      2.00000
      7     -28.4201      2.00000
      8     -28.3177      2.00000
      9     -28.2265      2.00000
     10     -28.1346      2.00000
     11     -28.1062      2.00000
     12     -28.0998      2.00000
     13     -28.0862      2.00000
     14     -28.0438      2.00000
     15     -28.0028      2.00000
     16     -27.9964      2.00000
     17     -27.9115      2.00000
     18     -27.9051      2.00000
     19     -27.8197      2.00000
     20     -27.8133      2.00000
     21     -27.7757      2.00000
     22     -27.7694      2.00000
     23     -27.7323      2.00000
     24     -27.7259      2.00000
     25     -13.3258      2.00000
     26     -13.1968      2.00000
     27     -13.1004      2.00000
     28     -12.9979      2.00000
     29     -12.8835      2.00000
     30     -12.8464      2.00000
     31     -12.4891      2.00000
     32     -12.3266      2.00000
     33     -12.2048      2.00000
     34     -12.0858      2.00000
     35     -12.0317      2.00000
     36     -11.9368      2.00000
     37      -5.0055      2.00000
     38      -4.7587      2.00000
     39      -4.4559      2.00000
     40      -4.1355      2.00000
     41      -4.0928      2.00000
     42      -3.7300      2.00000
     43      -2.3850      2.00000
     44      -1.8902      2.00000
     45      -1.3290      2.00000
     46      -1.3073      2.00000
     47      -0.7519      2.00000
     48      -0.3293      2.00000
     49      -0.2877      2.00000
     50      -0.2470      2.00000
     51      -0.1558      2.00000
     52      -0.1115      2.00000
     53      -0.0650      2.00000
     54      -0.0310      2.00000
     55       0.0334      2.00000
     56       0.0431      2.00000
     57       0.0610      2.00000
     58       0.1518      2.00000
     59       0.2508      2.00000
     60       0.2595      2.00000
     61       0.2945      2.00000
     62       0.3738      2.00000
     63       0.3823      2.00000
     64       0.4595      2.00000
     65       0.4741      2.00000
     66       0.5516      2.00000
     67       0.5666      2.00000
     68       0.6448      2.00000
     69       0.6592      2.00000
     70       0.6785      2.00000
     71       0.7387      2.00000
     72       0.7565      2.00000
     73       2.0100      2.00000
     74       2.2856      2.00000
     75       2.4665      2.00000
     76       2.5585      2.00000
     77       2.7835      2.00000
     78       2.9770      2.00000
     79       4.6813      0.00000
     80       4.7885      0.00000
     81       4.8064      0.00000
     82       4.8871      0.00000
     83       4.8963      0.00000
     84       4.9063      0.00000
     85       4.9764      0.00000
     86       4.9877      0.00000
     87       4.9893      0.00000
     88       5.0010      0.00000
     89       5.0135      0.00000
     90       5.0683      0.00000
     91       5.0855      0.00000
     92       5.0895      0.00000
     93       5.1203      0.00000
     94       5.1784      0.00000
     95       5.1926      0.00000
     96       5.2392      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4932      2.00000
      2     -59.3867      2.00000
      3     -59.2961      2.00000
      4     -59.2040      2.00000
      5     -59.1623      2.00000
      6     -59.1159      2.00000
      7     -28.4141      2.00000
      8     -28.3117      2.00000
      9     -28.2205      2.00000
     10     -28.1294      2.00000
     11     -28.1286      2.00000
     12     -28.1049      2.00000
     13     -28.0802      2.00000
     14     -28.0378      2.00000
     15     -28.0261      2.00000
     16     -28.0015      2.00000
     17     -27.9348      2.00000
     18     -27.9103      2.00000
     19     -27.8430      2.00000
     20     -27.8184      2.00000
     21     -27.7990      2.00000
     22     -27.7745      2.00000
     23     -27.7556      2.00000
     24     -27.7310      2.00000
     25     -13.2099      2.00000
     26     -13.0815      2.00000
     27     -12.9856      2.00000
     28     -12.8836      2.00000
     29     -12.7683      2.00000
     30     -12.7326      2.00000
     31     -12.4183      2.00000
     32     -12.2586      2.00000
     33     -12.1397      2.00000
     34     -12.0228      2.00000
     35     -11.9671      2.00000
     36     -11.8760      2.00000
     37      -4.8610      2.00000
     38      -4.6179      2.00000
     39      -4.3210      2.00000
     40      -3.9932      2.00000
     41      -3.9618      2.00000
     42      -3.5982      2.00000
     43      -2.3913      2.00000
     44      -1.9071      2.00000
     45      -1.3729      2.00000
     46      -1.3538      2.00000
     47      -0.8940      2.00000
     48      -0.8503      2.00000
     49      -0.7968      2.00000
     50      -0.7088      2.00000
     51      -0.6158      2.00000
     52      -0.5161      2.00000
     53      -0.5054      2.00000
     54      -0.4705      2.00000
     55      -0.1221      2.00000
     56      -0.1198      2.00000
     57      -0.0306      2.00000
     58      -0.0178      2.00000
     59       0.0558      2.00000
     60       0.0759      2.00000
     61       0.1414      2.00000
     62       0.1648      2.00000
     63       0.1668      2.00000
     64       0.2338      2.00000
     65       0.2441      2.00000
     66       0.2556      2.00000
     67       0.2654      2.00000
     68       0.2666      2.00000
     69       0.3453      2.00000
     70       0.4371      2.00000
     71       0.5225      2.00000
     72       0.5456      2.00000
     73       2.0686      2.00000
     74       2.3118      2.00000
     75       2.4939      2.00000
     76       2.5303      2.00000
     77       2.6938      2.00000
     78       2.8603      2.00000
     79       4.3598      0.00000
     80       4.5344      0.00000
     81       4.6100      0.00000
     82       4.6588      0.00000
     83       4.7429      0.00000
     84       4.7658      0.00000
     85       4.8626      0.00000
     86       4.8818      0.00000
     87       4.8935      0.00000
     88       4.9763      0.00000
     89       5.0018      0.00000
     90       5.0743      0.00000
     91       5.0932      0.00000
     92       5.1573      0.00000
     93       5.1602      0.00000
     94       5.1891      0.00000
     95       5.2096      0.00000
     96       5.2542      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4918      2.00000
      2     -59.3854      2.00000
      3     -59.2948      2.00000
      4     -59.2027      2.00000
      5     -59.1610      2.00000
      6     -59.1146      2.00000
      7     -28.4050      2.00000
      8     -28.3025      2.00000
      9     -28.2113      2.00000
     10     -28.1647      2.00000
     11     -28.1194      2.00000
     12     -28.1127      2.00000
     13     -28.0711      2.00000
     14     -28.0615      2.00000
     15     -28.0287      2.00000
     16     -28.0093      2.00000
     17     -27.9703      2.00000
     18     -27.9181      2.00000
     19     -27.8784      2.00000
     20     -27.8342      2.00000
     21     -27.8262      2.00000
     22     -27.7910      2.00000
     23     -27.7823      2.00000
     24     -27.7388      2.00000
     25     -13.0242      2.00000
     26     -12.8972      2.00000
     27     -12.8020      2.00000
     28     -12.7013      2.00000
     29     -12.5842      2.00000
     30     -12.5514      2.00000
     31     -12.3046      2.00000
     32     -12.1498      2.00000
     33     -12.0358      2.00000
     34     -11.9222      2.00000
     35     -11.8640      2.00000
     36     -11.7791      2.00000
     37      -4.6331      2.00000
     38      -4.3971      2.00000
     39      -4.1115      2.00000
     40      -3.7710      2.00000
     41      -3.7610      2.00000
     42      -3.3987      2.00000
     43      -2.4207      2.00000
     44      -1.9682      2.00000
     45      -1.6254      2.00000
     46      -1.5383      2.00000
     47      -1.4930      2.00000
     48      -1.4772      2.00000
     49      -1.4172      2.00000
     50      -1.3418      2.00000
     51      -1.2372      2.00000
     52      -1.2217      2.00000
     53      -1.1443      2.00000
     54      -0.9325      2.00000
     55      -0.6456      2.00000
     56      -0.5034      2.00000
     57      -0.3874      2.00000
     58      -0.3010      2.00000
     59      -0.2788      2.00000
     60      -0.1991      2.00000
     61      -0.1354      2.00000
     62      -0.0945      2.00000
     63      -0.0837      2.00000
     64      -0.0003      2.00000
     65       0.0072      2.00000
     66       0.0898      2.00000
     67       0.1021      2.00000
     68       0.1936      2.00000
     69       0.2289      2.00000
     70       0.2548      2.00000
     71       0.2646      2.00000
     72       0.2874      2.00000
     73       2.0934      2.00000
     74       2.2776      2.00000
     75       2.3989      2.00000
     76       2.4788      2.00000
     77       2.5129      2.00000
     78       2.6434      2.00000
     79       4.0396      0.00000
     80       4.2346      0.00000
     81       4.3294      0.00000
     82       4.4127      0.00000
     83       4.5778      0.00000
     84       4.7853      0.00000
     85       4.7916      0.00000
     86       4.9105      0.00000
     87       4.9325      0.00000
     88       5.0061      0.00000
     89       5.0867      0.00000
     90       5.1047      0.00000
     91       5.1606      0.00000
     92       5.1856      0.00000
     93       5.1886      0.00000
     94       5.2387      0.00000
     95       5.2626      0.00000
     96       5.3585      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4902      2.00000
      2     -59.3838      2.00000
      3     -59.2932      2.00000
      4     -59.2010      2.00000
      5     -59.1594      2.00000
      6     -59.1130      2.00000
      7     -28.3937      2.00000
      8     -28.2912      2.00000
      9     -28.2075      2.00000
     10     -28.2000      2.00000
     11     -28.1222      2.00000
     12     -28.1081      2.00000
     13     -28.1045      2.00000
     14     -28.0599      2.00000
     15     -28.0188      2.00000
     16     -28.0174      2.00000
     17     -28.0132      2.00000
     18     -27.9276      2.00000
     19     -27.9214      2.00000
     20     -27.8770      2.00000
     21     -27.8357      2.00000
     22     -27.8339      2.00000
     23     -27.7918      2.00000
     24     -27.7483      2.00000
     25     -12.7808      2.00000
     26     -12.6560      2.00000
     27     -12.5623      2.00000
     28     -12.4637      2.00000
     29     -12.3439      2.00000
     30     -12.3166      2.00000
     31     -12.1548      2.00000
     32     -12.0082      2.00000
     33     -11.9005      2.00000
     34     -11.7912      2.00000
     35     -11.7296      2.00000
     36     -11.6535      2.00000
     37      -4.3454      2.00000
     38      -4.1211      2.00000
     39      -3.8562      2.00000
     40      -3.5278      2.00000
     41      -3.4932      2.00000
     42      -3.1773      2.00000
     43      -2.5349      2.00000
     44      -2.3891      2.00000
     45      -2.3152      2.00000
     46      -2.2224      2.00000
     47      -2.1178      2.00000
     48      -2.0955      2.00000
     49      -2.0066      2.00000
     50      -1.9853      2.00000
     51      -1.8509      2.00000
     52      -1.7761      2.00000
     53      -1.7136      2.00000
     54      -1.5511      2.00000
     55      -1.1277      2.00000
     56      -0.9401      2.00000
     57      -0.7765      2.00000
     58      -0.7159      2.00000
     59      -0.5638      2.00000
     60      -0.4801      2.00000
     61      -0.3738      2.00000
     62      -0.3098      2.00000
     63      -0.2879      2.00000
     64      -0.2007      2.00000
     65      -0.1364      2.00000
     66      -0.0789      2.00000
     67      -0.0741      2.00000
     68      -0.0272      2.00000
     69       0.0597      2.00000
     70       0.1531      2.00000
     71       0.2313      2.00000
     72       0.2651      2.00000
     73       1.9833      2.00000
     74       2.0975      2.00000
     75       2.1905      2.00000
     76       2.2833      2.00000
     77       2.3354      2.00000
     78       2.3911      2.00000
     79       3.9120      0.00000
     80       4.1220      0.00000
     81       4.2735      0.00000
     82       4.3557      0.00000
     83       4.5691      0.00000
     84       4.8157      0.00000
     85       4.9160      0.00000
     86       5.0123      0.00000
     87       5.0326      0.00000
     88       5.1273      0.00000
     89       5.2039      0.00000
     90       5.2247      0.00000
     91       5.2603      0.00000
     92       5.3055      0.00000
     93       5.3163      0.00000
     94       5.3561      0.00000
     95       5.4041      0.00000
     96       5.5194      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4885      2.00000
      2     -59.3821      2.00000
      3     -59.2914      2.00000
      4     -59.1993      2.00000
      5     -59.1577      2.00000
      6     -59.1112      2.00000
      7     -28.3818      2.00000
      8     -28.2791      2.00000
      9     -28.2527      2.00000
     10     -28.1879      2.00000
     11     -28.1499      2.00000
     12     -28.1323      2.00000
     13     -28.0960      2.00000
     14     -28.0585      2.00000
     15     -28.0479      2.00000
     16     -28.0290      2.00000
     17     -28.0053      2.00000
     18     -27.9667      2.00000
     19     -27.9377      2.00000
     20     -27.9221      2.00000
     21     -27.8792      2.00000
     22     -27.8459      2.00000
     23     -27.8018      2.00000
     24     -27.7584      2.00000
     25     -12.4979      2.00000
     26     -12.3769      2.00000
     27     -12.2854      2.00000
     28     -12.1904      2.00000
     29     -12.0664      2.00000
     30     -12.0514      2.00000
     31     -11.9776      2.00000
     32     -11.8456      2.00000
     33     -11.7455      2.00000
     34     -11.6413      2.00000
     35     -11.5757      2.00000
     36     -11.5107      2.00000
     37      -4.0519      2.00000
     38      -3.8494      2.00000
     39      -3.6311      2.00000
     40      -3.3962      2.00000
     41      -3.2419      2.00000
     42      -3.1961      2.00000
     43      -3.0858      2.00000
     44      -2.9742      2.00000
     45      -2.8989      2.00000
     46      -2.8401      2.00000
     47      -2.7308      2.00000
     48      -2.7002      2.00000
     49      -2.6037      2.00000
     50      -2.4925      2.00000
     51      -2.4014      2.00000
     52      -2.2961      2.00000
     53      -2.2841      2.00000
     54      -2.1690      2.00000
     55      -1.4348      2.00000
     56      -1.1978      2.00000
     57      -0.9515      2.00000
     58      -0.8931      2.00000
     59      -0.7688      2.00000
     60      -0.6848      2.00000
     61      -0.6606      2.00000
     62      -0.5722      2.00000
     63      -0.4783      2.00000
     64      -0.4370      2.00000
     65      -0.3686      2.00000
     66      -0.3487      2.00000
     67      -0.2027      2.00000
     68      -0.0855      2.00000
     69       0.0080      2.00000
     70       0.1077      2.00000
     71       0.1900      2.00000
     72       0.2315      2.00000
     73       1.7612      2.00000
     74       1.8590      2.00000
     75       1.9522      2.00000
     76       2.0440      2.00000
     77       2.1137      2.00000
     78       2.1510      2.00000
     79       4.0429      0.00000
     80       4.2514      0.00000
     81       4.4306      0.00000
     82       4.5019      0.00000
     83       4.6843      0.00000
     84       4.9151      0.00000
     85       5.1059      0.00000
     86       5.1581      0.00000
     87       5.2683      0.00000
     88       5.3107      0.00000
     89       5.3614      0.00000
     90       5.3870      0.00000
     91       5.4377      0.00000
     92       5.4562      0.00000
     93       5.5318      0.00000
     94       5.5391      0.00000
     95       5.5828      0.00000
     96       5.6543      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4869      2.00000
      2     -59.3804      2.00000
      3     -59.2898      2.00000
      4     -59.1977      2.00000
      5     -59.1560      2.00000
      6     -59.1096      2.00000
      7     -28.3705      2.00000
      8     -28.2947      2.00000
      9     -28.2678      2.00000
     10     -28.1920      2.00000
     11     -28.1766      2.00000
     12     -28.1418      2.00000
     13     -28.1006      2.00000
     14     -28.0847      2.00000
     15     -28.0384      2.00000
     16     -28.0367      2.00000
     17     -28.0089      2.00000
     18     -27.9940      2.00000
     19     -27.9641      2.00000
     20     -27.9472      2.00000
     21     -27.9214      2.00000
     22     -27.8554      2.00000
     23     -27.8113      2.00000
     24     -27.7679      2.00000
     25     -12.2023      2.00000
     26     -12.0870      2.00000
     27     -11.9988      2.00000
     28     -11.9101      2.00000
     29     -11.8145      2.00000
     30     -11.7792      2.00000
     31     -11.7613      2.00000
     32     -11.6776      2.00000
     33     -11.5865      2.00000
     34     -11.4885      2.00000
     35     -11.4186      2.00000
     36     -11.3669      2.00000
     37      -4.0154      2.00000
     38      -3.9372      2.00000
     39      -3.8551      2.00000
     40      -3.7561      2.00000
     41      -3.5964      2.00000
     42      -3.5439      2.00000
     43      -3.4829      2.00000
     44      -3.3872      2.00000
     45      -3.2899      2.00000
     46      -3.1946      2.00000
     47      -3.1380      2.00000
     48      -2.9297      2.00000
     49      -2.8322      2.00000
     50      -2.8285      2.00000
     51      -2.7738      2.00000
     52      -2.7263      2.00000
     53      -2.6058      2.00000
     54      -2.4507      2.00000
     55      -1.5442      2.00000
     56      -1.2781      2.00000
     57      -1.0161      2.00000
     58      -1.0141      2.00000
     59      -0.9430      2.00000
     60      -0.9044      2.00000
     61      -0.8153      2.00000
     62      -0.7710      2.00000
     63      -0.7202      2.00000
     64      -0.6130      2.00000
     65      -0.5893      2.00000
     66      -0.5488      2.00000
     67      -0.2728      2.00000
     68      -0.1453      2.00000
     69      -0.0487      2.00000
     70       0.0546      2.00000
     71       0.1364      2.00000
     72       0.1859      2.00000
     73       1.5710      2.00000
     74       1.6686      2.00000
     75       1.7617      2.00000
     76       1.8532      2.00000
     77       1.9231      2.00000
     78       1.9599      2.00000
     79       4.3208      0.00000
     80       4.5071      0.00000
     81       4.6663      0.00000
     82       4.7639      0.00000
     83       4.8424      0.00000
     84       5.0278      0.00000
     85       5.1768      0.00000
     86       5.3649      0.00000
     87       5.4790      0.00000
     88       5.5012      0.00000
     89       5.5185      0.00000
     90       5.5969      0.00000
     91       5.6030      0.00000
     92       5.6944      0.00000
     93       5.7124      0.00000
     94       5.7864      0.00000
     95       5.8727      0.00000
     96       5.9060      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3791      2.00000
      3     -59.2885      2.00000
      4     -59.1963      2.00000
      5     -59.1547      2.00000
      6     -59.1083      2.00000
      7     -28.3613      2.00000
      8     -28.3285      2.00000
      9     -28.2585      2.00000
     10     -28.2260      2.00000
     11     -28.1673      2.00000
     12     -28.1494      2.00000
     13     -28.1346      2.00000
     14     -28.0754      2.00000
     15     -28.0461      2.00000
     16     -28.0428      2.00000
     17     -28.0275      2.00000
     18     -27.9979      2.00000
     19     -27.9847      2.00000
     20     -27.9553      2.00000
     21     -27.9549      2.00000
     22     -27.8630      2.00000
     23     -27.8190      2.00000
     24     -27.7756      2.00000
     25     -11.9315      2.00000
     26     -11.8242      2.00000
     27     -11.7414      2.00000
     28     -11.6731      2.00000
     29     -11.6264      2.00000
     30     -11.5592      2.00000
     31     -11.5203      2.00000
     32     -11.5063      2.00000
     33     -11.4405      2.00000
     34     -11.3530      2.00000
     35     -11.2798      2.00000
     36     -11.2421      2.00000
     37      -4.4896      2.00000
     38      -4.4062      2.00000
     39      -4.3185      2.00000
     40      -4.2232      2.00000
     41      -4.0758      2.00000
     42      -4.0641      2.00000
     43      -3.7615      2.00000
     44      -3.6832      2.00000
     45      -3.5972      2.00000
     46      -3.5008      2.00000
     47      -3.2984      2.00000
     48      -3.2824      2.00000
     49      -3.0924      2.00000
     50      -2.8978      2.00000
     51      -2.7256      2.00000
     52      -2.5531      2.00000
     53      -2.5436      2.00000
     54      -2.3248      2.00000
     55      -1.5452      2.00000
     56      -1.2879      2.00000
     57      -1.1986      2.00000
     58      -1.0879      2.00000
     59      -1.0521      2.00000
     60      -0.9985      2.00000
     61      -0.9484      2.00000
     62      -0.9027      2.00000
     63      -0.8446      2.00000
     64      -0.7966      2.00000
     65      -0.7712      2.00000
     66      -0.6459      2.00000
     67      -0.3366      2.00000
     68      -0.2024      2.00000
     69      -0.1025      2.00000
     70       0.0036      2.00000
     71       0.0839      2.00000
     72       0.1398      2.00000
     73       1.4682      2.00000
     74       1.5671      2.00000
     75       1.6602      2.00000
     76       1.7520      2.00000
     77       1.8226      2.00000
     78       1.8604      2.00000
     79       4.5393      0.00000
     80       4.6870      0.00000
     81       4.8008      0.00000
     82       4.9233      0.00000
     83       5.0033      0.00000
     84       5.1382      0.00000
     85       5.2030      0.00000
     86       5.4073      0.00000
     87       5.5111      0.00000
     88       5.5797      0.00000
     89       5.6209      0.00000
     90       5.7326      0.00000
     91       5.8897      0.00000
     92       5.9825      0.00000
     93       6.0713      0.00000
     94       6.1574      0.00000
     95       6.2362      0.00000
     96       6.2624      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4847      2.00000
      2     -59.3782      2.00000
      3     -59.2876      2.00000
      4     -59.1955      2.00000
      5     -59.1539      2.00000
      6     -59.1074      2.00000
      7     -28.3553      2.00000
      8     -28.3504      2.00000
      9     -28.2524      2.00000
     10     -28.2480      2.00000
     11     -28.1613      2.00000
     12     -28.1566      2.00000
     13     -28.1545      2.00000
     14     -28.0694      2.00000
     15     -28.0648      2.00000
     16     -28.0512      2.00000
     17     -28.0215      2.00000
     18     -28.0198      2.00000
     19     -27.9787      2.00000
     20     -27.9773      2.00000
     21     -27.9599      2.00000
     22     -27.8681      2.00000
     23     -27.8240      2.00000
     24     -27.7807      2.00000
     25     -11.7338      2.00000
     26     -11.6353      2.00000
     27     -11.5681      2.00000
     28     -11.5284      2.00000
     29     -11.4746      2.00000
     30     -11.4373      2.00000
     31     -11.3773      2.00000
     32     -11.3357      2.00000
     33     -11.3187      2.00000
     34     -11.2555      2.00000
     35     -11.1830      2.00000
     36     -11.1568      2.00000
     37      -4.8424      2.00000
     38      -4.7536      2.00000
     39      -4.6661      2.00000
     40      -4.5706      2.00000
     41      -4.4252      2.00000
     42      -4.4206      2.00000
     43      -4.0336      2.00000
     44      -3.9442      2.00000
     45      -3.8574      2.00000
     46      -3.7564      2.00000
     47      -3.5792      2.00000
     48      -3.5783      2.00000
     49      -2.9160      2.00000
     50      -2.7521      2.00000
     51      -2.6114      2.00000
     52      -2.4532      2.00000
     53      -2.3981      2.00000
     54      -2.2411      2.00000
     55      -1.5145      2.00000
     56      -1.3126      2.00000
     57      -1.2800      2.00000
     58      -1.2013      2.00000
     59      -1.1117      2.00000
     60      -1.0767      2.00000
     61      -1.0157      2.00000
     62      -0.9418      2.00000
     63      -0.9100      2.00000
     64      -0.9007      2.00000
     65      -0.8838      2.00000
     66      -0.7170      2.00000
     67      -0.3810      2.00000
     68      -0.2431      2.00000
     69      -0.1408      2.00000
     70      -0.0330      2.00000
     71       0.0462      2.00000
     72       0.1060      2.00000
     73       1.4431      2.00000
     74       1.5382      2.00000
     75       1.6313      2.00000
     76       1.7233      2.00000
     77       1.8018      2.00000
     78       1.8355      2.00000
     79       4.5350      0.00000
     80       4.6789      0.00000
     81       4.7941      0.00000
     82       4.9266      0.00000
     83       5.0687      0.00000
     84       5.1974      0.00000
     85       5.2091      0.00000
     86       5.4891      0.00000
     87       5.5768      0.00000
     88       5.5924      0.00000
     89       5.6720      0.00000
     90       5.7885      0.00000
     91       6.1938      0.00000
     92       6.2833      0.00000
     93       6.3009      0.00000
     94       6.3909      0.00000
     95       6.4943      0.00000
     96       6.5144      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4844      2.00000
      2     -59.3779      2.00000
      3     -59.2873      2.00000
      4     -59.1952      2.00000
      5     -59.1536      2.00000
      6     -59.1071      2.00000
      7     -28.3581      2.00000
      8     -28.3532      2.00000
      9     -28.2557      2.00000
     10     -28.2503      2.00000
     11     -28.1643      2.00000
     12     -28.1592      2.00000
     13     -28.1563      2.00000
     14     -28.0725      2.00000
     15     -28.0673      2.00000
     16     -28.0530      2.00000
     17     -28.0275      2.00000
     18     -28.0194      2.00000
     19     -27.9850      2.00000
     20     -27.9766      2.00000
     21     -27.9617      2.00000
     22     -27.8699      2.00000
     23     -27.8258      2.00000
     24     -27.7824      2.00000
     25     -11.6594      2.00000
     26     -11.5658      2.00000
     27     -11.5141      2.00000
     28     -11.4708      2.00000
     29     -11.4305      2.00000
     30     -11.3801      2.00000
     31     -11.3364      2.00000
     32     -11.2708      2.00000
     33     -11.2680      2.00000
     34     -11.2175      2.00000
     35     -11.1481      2.00000
     36     -11.1262      2.00000
     37      -4.9669      2.00000
     38      -4.8782      2.00000
     39      -4.7906      2.00000
     40      -4.6952      2.00000
     41      -4.5505      2.00000
     42      -4.5468      2.00000
     43      -4.1326      2.00000
     44      -4.0405      2.00000
     45      -3.9529      2.00000
     46      -3.8509      2.00000
     47      -3.6821      2.00000
     48      -3.6782      2.00000
     49      -2.8376      2.00000
     50      -2.6885      2.00000
     51      -2.5645      2.00000
     52      -2.4228      2.00000
     53      -2.3446      2.00000
     54      -2.2166      2.00000
     55      -1.4978      2.00000
     56      -1.3512      2.00000
     57      -1.2748      2.00000
     58      -1.2397      2.00000
     59      -1.1500      2.00000
     60      -1.0864      2.00000
     61      -1.0539      2.00000
     62      -0.9483      2.00000
     63      -0.9381      2.00000
     64      -0.9229      2.00000
     65      -0.9219      2.00000
     66      -0.7439      2.00000
     67      -0.3969      2.00000
     68      -0.2578      2.00000
     69      -0.1547      2.00000
     70      -0.0462      2.00000
     71       0.0325      2.00000
     72       0.0936      2.00000
     73       1.4470      2.00000
     74       1.5364      2.00000
     75       1.6297      2.00000
     76       1.7212      2.00000
     77       1.8060      2.00000
     78       1.8345      2.00000
     79       4.4925      0.00000
     80       4.6472      0.00000
     81       4.7701      0.00000
     82       4.9051      0.00000
     83       5.0595      0.00000
     84       5.1942      0.00000
     85       5.2107      0.00000
     86       5.5340      0.00000
     87       5.5867      0.00000
     88       5.6156      0.00000
     89       5.7091      0.00000
     90       5.8219      0.00000
     91       6.2404      0.00000
     92       6.3840      0.00000
     93       6.4057      0.00000
     94       6.4864      0.00000
     95       6.5710      0.00000
     96       6.6147      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4934      2.00000
      2     -59.3870      2.00000
      3     -59.2964      2.00000
      4     -59.2043      2.00000
      5     -59.1626      2.00000
      6     -59.1162      2.00000
      7     -28.4160      2.00000
      8     -28.3137      2.00000
      9     -28.2224      2.00000
     10     -28.1306      2.00000
     11     -28.1217      2.00000
     12     -28.1034      2.00000
     13     -28.0822      2.00000
     14     -28.0398      2.00000
     15     -28.0183      2.00000
     16     -27.9999      2.00000
     17     -27.9271      2.00000
     18     -27.9087      2.00000
     19     -27.8352      2.00000
     20     -27.8169      2.00000
     21     -27.7912      2.00000
     22     -27.7729      2.00000
     23     -27.7478      2.00000
     24     -27.7294      2.00000
     25     -13.2482      2.00000
     26     -13.1196      2.00000
     27     -13.0235      2.00000
     28     -12.9213      2.00000
     29     -12.8063      2.00000
     30     -12.7701      2.00000
     31     -12.4417      2.00000
     32     -12.2810      2.00000
     33     -12.1612      2.00000
     34     -12.0436      2.00000
     35     -11.9884      2.00000
     36     -11.8960      2.00000
     37      -4.9085      2.00000
     38      -4.6642      2.00000
     39      -4.3652      2.00000
     40      -4.0399      2.00000
     41      -4.0046      2.00000
     42      -3.6411      2.00000
     43      -2.3882      2.00000
     44      -1.8998      2.00000
     45      -1.3554      2.00000
     46      -1.3355      2.00000
     47      -0.8138      2.00000
     48      -0.7030      2.00000
     49      -0.6240      2.00000
     50      -0.5328      2.00000
     51      -0.4412      2.00000
     52      -0.3913      2.00000
     53      -0.3397      2.00000
     54      -0.3306      2.00000
     55      -0.1207      2.00000
     56      -0.0455      2.00000
     57       0.0018      2.00000
     58       0.0531      2.00000
     59       0.0898      2.00000
     60       0.1419      2.00000
     61       0.1828      2.00000
     62       0.2404      2.00000
     63       0.2427      2.00000
     64       0.2466      2.00000
     65       0.2880      2.00000
     66       0.3250      2.00000
     67       0.3626      2.00000
     68       0.3807      2.00000
     69       0.4183      2.00000
     70       0.5101      2.00000
     71       0.5929      2.00000
     72       0.6124      2.00000
     73       2.0540      2.00000
     74       2.3086      2.00000
     75       2.4921      2.00000
     76       2.5445      2.00000
     77       2.7300      2.00000
     78       2.9054      2.00000
     79       4.4595      0.00000
     80       4.6193      0.00000
     81       4.7115      0.00000
     82       4.7279      0.00000
     83       4.7728      0.00000
     84       4.8075      0.00000
     85       4.8542      0.00000
     86       4.8944      0.00000
     87       4.9251      0.00000
     88       4.9533      0.00000
     89       5.0182      0.00000
     90       5.0458      0.00000
     91       5.1127      0.00000
     92       5.1462      0.00000
     93       5.1501      0.00000
     94       5.1653      0.00000
     95       5.1849      0.00000
     96       5.2139      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4924      2.00000
      2     -59.3859      2.00000
      3     -59.2953      2.00000
      4     -59.2032      2.00000
      5     -59.1615      2.00000
      6     -59.1151      2.00000
      7     -28.4085      2.00000
      8     -28.3061      2.00000
      9     -28.2148      2.00000
     10     -28.1504      2.00000
     11     -28.1230      2.00000
     12     -28.1103      2.00000
     13     -28.0747      2.00000
     14     -28.0472      2.00000
     15     -28.0322      2.00000
     16     -28.0069      2.00000
     17     -27.9559      2.00000
     18     -27.9157      2.00000
     19     -27.8641      2.00000
     20     -27.8238      2.00000
     21     -27.8200      2.00000
     22     -27.7799      2.00000
     23     -27.7767      2.00000
     24     -27.7364      2.00000
     25     -13.0973      2.00000
     26     -12.9697      2.00000
     27     -12.8742      2.00000
     28     -12.7730      2.00000
     29     -12.6566      2.00000
     30     -12.6225      2.00000
     31     -12.3494      2.00000
     32     -12.1926      2.00000
     33     -12.0766      2.00000
     34     -11.9617      2.00000
     35     -11.9045      2.00000
     36     -11.8171      2.00000
     37      -4.7218      2.00000
     38      -4.4829      2.00000
     39      -4.1924      2.00000
     40      -3.8570      2.00000
     41      -3.8381      2.00000
     42      -3.4744      2.00000
     43      -2.4027      2.00000
     44      -1.9325      2.00000
     45      -1.4367      2.00000
     46      -1.4133      2.00000
     47      -1.3203      2.00000
     48      -1.2355      2.00000
     49      -1.1461      2.00000
     50      -1.0675      2.00000
     51      -0.9660      2.00000
     52      -0.9530      2.00000
     53      -0.9425      2.00000
     54      -0.7005      2.00000
     55      -0.4780      2.00000
     56      -0.3796      2.00000
     57      -0.2811      2.00000
     58      -0.1900      2.00000
     59      -0.1512      2.00000
     60      -0.1311      2.00000
     61      -0.1005      2.00000
     62      -0.0633      2.00000
     63       0.0049      2.00000
     64       0.0315      2.00000
     65       0.0952      2.00000
     66       0.1223      2.00000
     67       0.1913      2.00000
     68       0.2231      2.00000
     69       0.2343      2.00000
     70       0.2889      2.00000
     71       0.3477      2.00000
     72       0.3761      2.00000
     73       2.1072      2.00000
     74       2.3170      2.00000
     75       2.4671      2.00000
     76       2.5160      2.00000
     77       2.6006      2.00000
     78       2.7451      2.00000
     79       4.1383      0.00000
     80       4.3262      0.00000
     81       4.4076      0.00000
     82       4.4757      0.00000
     83       4.5934      0.00000
     84       4.7531      0.00000
     85       4.7629      0.00000
     86       4.8510      0.00000
     87       4.9430      0.00000
     88       4.9907      0.00000
     89       5.0405      0.00000
     90       5.0865      0.00000
     91       5.1316      0.00000
     92       5.1424      0.00000
     93       5.1503      0.00000
     94       5.1820      0.00000
     95       5.2316      0.00000
     96       5.3107      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4909      2.00000
      2     -59.3844      2.00000
      3     -59.2938      2.00000
      4     -59.2017      2.00000
      5     -59.1601      2.00000
      6     -59.1136      2.00000
      7     -28.3983      2.00000
      8     -28.2958      2.00000
      9     -28.2046      2.00000
     10     -28.1888      2.00000
     11     -28.1197      2.00000
     12     -28.1127      2.00000
     13     -28.0857      2.00000
     14     -28.0645      2.00000
     15     -28.0220      2.00000
     16     -28.0163      2.00000
     17     -27.9944      2.00000
     18     -27.9251      2.00000
     19     -27.9026      2.00000
     20     -27.8583      2.00000
     21     -27.8332      2.00000
     22     -27.8151      2.00000
     23     -27.7892      2.00000
     24     -27.7458      2.00000
     25     -12.8825      2.00000
     26     -12.7567      2.00000
     27     -12.6623      2.00000
     28     -12.5628      2.00000
     29     -12.4442      2.00000
     30     -12.4142      2.00000
     31     -12.2175      2.00000
     32     -12.0671      2.00000
     33     -11.9568      2.00000
     34     -11.8457      2.00000
     35     -11.7855      2.00000
     36     -11.7056      2.00000
     37      -4.4622      2.00000
     38      -4.2324      2.00000
     39      -3.9574      2.00000
     40      -3.6178      2.00000
     41      -3.6037      2.00000
     42      -3.2573      2.00000
     43      -2.4583      2.00000
     44      -2.0828      2.00000
     45      -2.0381      2.00000
     46      -1.9378      2.00000
     47      -1.8689      2.00000
     48      -1.7905      2.00000
     49      -1.6754      2.00000
     50      -1.6622      2.00000
     51      -1.6216      2.00000
     52      -1.5992      2.00000
     53      -1.4286      2.00000
     54      -1.2515      2.00000
     55      -0.9843      2.00000
     56      -0.8369      2.00000
     57      -0.7142      2.00000
     58      -0.6339      2.00000
     59      -0.6067      2.00000
     60      -0.4447      2.00000
     61      -0.3116      2.00000
     62      -0.2245      2.00000
     63      -0.1803      2.00000
     64      -0.1165      2.00000
     65      -0.0822      2.00000
     66      -0.0270      2.00000
     67       0.0082      2.00000
     68       0.0567      2.00000
     69       0.0693      2.00000
     70       0.1351      2.00000
     71       0.1730      2.00000
     72       0.2006      2.00000
     73       2.0906      2.00000
     74       2.2282      2.00000
     75       2.3229      2.00000
     76       2.4177      2.00000
     77       2.4509      2.00000
     78       2.5318      2.00000
     79       3.8972      0.00000
     80       4.1020      0.00000
     81       4.2342      0.00000
     82       4.3115      0.00000
     83       4.4960      0.00000
     84       4.7010      0.00000
     85       4.8360      0.00000
     86       4.9189      0.00000
     87       5.0122      0.00000
     88       5.0895      0.00000
     89       5.1414      0.00000
     90       5.1847      0.00000
     91       5.2126      0.00000
     92       5.2239      0.00000
     93       5.2492      0.00000
     94       5.2904      0.00000
     95       5.3608      0.00000
     96       5.4596      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4892      2.00000
      2     -59.3828      2.00000
      3     -59.2922      2.00000
      4     -59.2000      2.00000
      5     -59.1584      2.00000
      6     -59.1119      2.00000
      7     -28.3867      2.00000
      8     -28.2841      2.00000
      9     -28.2320      2.00000
     10     -28.1929      2.00000
     11     -28.1303      2.00000
     12     -28.1291      2.00000
     13     -28.1010      2.00000
     14     -28.0529      2.00000
     15     -28.0377      2.00000
     16     -28.0269      2.00000
     17     -28.0103      2.00000
     18     -27.9459      2.00000
     19     -27.9357      2.00000
     20     -27.9014      2.00000
     21     -27.8585      2.00000
     22     -27.8438      2.00000
     23     -27.7998      2.00000
     24     -27.7564      2.00000
     25     -12.6187      2.00000
     26     -12.4959      2.00000
     27     -12.4034      2.00000
     28     -12.3066      2.00000
     29     -12.1846      2.00000
     30     -12.1630      2.00000
     31     -12.0540      2.00000
     32     -11.9144      2.00000
     33     -11.8111      2.00000
     34     -11.7047      2.00000
     35     -11.6409      2.00000
     36     -11.5709      2.00000
     37      -4.1632      2.00000
     38      -3.9485      2.00000
     39      -3.7022      2.00000
     40      -3.3984      2.00000
     41      -3.3209      2.00000
     42      -3.0850      2.00000
     43      -2.7978      2.00000
     44      -2.6960      2.00000
     45      -2.6439      2.00000
     46      -2.5756      2.00000
     47      -2.4904      2.00000
     48      -2.4028      2.00000
     49      -2.3843      2.00000
     50      -2.2680      2.00000
     51      -2.1370      2.00000
     52      -2.0183      2.00000
     53      -2.0116      2.00000
     54      -1.8760      2.00000
     55      -1.3837      2.00000
     56      -1.1847      2.00000
     57      -1.0089      2.00000
     58      -0.9271      2.00000
     59      -0.8343      2.00000
     60      -0.6554      2.00000
     61      -0.5825      2.00000
     62      -0.4770      2.00000
     63      -0.3861      2.00000
     64      -0.2896      2.00000
     65      -0.2661      2.00000
     66      -0.2325      2.00000
     67      -0.2027      2.00000
     68      -0.1635      2.00000
     69      -0.0727      2.00000
     70       0.0209      2.00000
     71       0.0926      2.00000
     72       0.1283      2.00000
     73       1.9386      2.00000
     74       2.0341      2.00000
     75       2.1275      2.00000
     76       2.2191      2.00000
     77       2.2875      2.00000
     78       2.3236      2.00000
     79       3.8825      0.00000
     80       4.0966      0.00000
     81       4.2749      0.00000
     82       4.3432      0.00000
     83       4.5403      0.00000
     84       4.7629      0.00000
     85       4.9909      0.00000
     86       5.0814      0.00000
     87       5.1793      0.00000
     88       5.2473      0.00000
     89       5.3041      0.00000
     90       5.3376      0.00000
     91       5.3658      0.00000
     92       5.4192      0.00000
     93       5.4406      0.00000
     94       5.4662      0.00000
     95       5.5465      0.00000
     96       5.6452      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4875      2.00000
      2     -59.3811      2.00000
      3     -59.2905      2.00000
      4     -59.1983      2.00000
      5     -59.1567      2.00000
      6     -59.1103      2.00000
      7     -28.3751      2.00000
      8     -28.2747      2.00000
      9     -28.2724      2.00000
     10     -28.1812      2.00000
     11     -28.1720      2.00000
     12     -28.1408      2.00000
     13     -28.0893      2.00000
     14     -28.0806      2.00000
     15     -28.0413      2.00000
     16     -28.0375      2.00000
     17     -27.9986      2.00000
     18     -27.9888      2.00000
     19     -27.9463      2.00000
     20     -27.9442      2.00000
     21     -27.9014      2.00000
     22     -27.8544      2.00000
     23     -27.8104      2.00000
     24     -27.7670      2.00000
     25     -12.3280      2.00000
     26     -12.2100      2.00000
     27     -12.1202      2.00000
     28     -12.0282      2.00000
     29     -11.9056      2.00000
     30     -11.9008      2.00000
     31     -11.8608      2.00000
     32     -11.7486      2.00000
     33     -11.6532      2.00000
     34     -11.5524      2.00000
     35     -11.4843      2.00000
     36     -11.4266      2.00000
     37      -3.9324      2.00000
     38      -3.7586      2.00000
     39      -3.6378      2.00000
     40      -3.5402      2.00000
     41      -3.3594      2.00000
     42      -3.3330      2.00000
     43      -3.2709      2.00000
     44      -3.2216      2.00000
     45      -3.1362      2.00000
     46      -3.0128      2.00000
     47      -3.0022      2.00000
     48      -2.8441      2.00000
     49      -2.7351      2.00000
     50      -2.6576      2.00000
     51      -2.6043      2.00000
     52      -2.5567      2.00000
     53      -2.5055      2.00000
     54      -2.4086      2.00000
     55      -1.5799      2.00000
     56      -1.3398      2.00000
     57      -1.1382      2.00000
     58      -1.0305      2.00000
     59      -0.9986      2.00000
     60      -0.8383      2.00000
     61      -0.8243      2.00000
     62      -0.7140      2.00000
     63      -0.6134      2.00000
     64      -0.5097      2.00000
     65      -0.4896      2.00000
     66      -0.4111      2.00000
     67      -0.3934      2.00000
     68      -0.2736      2.00000
     69      -0.1789      2.00000
     70      -0.0793      2.00000
     71      -0.0054      2.00000
     72       0.0405      2.00000
     73       1.7524      2.00000
     74       1.8468      2.00000
     75       1.9401      2.00000
     76       2.0316      2.00000
     77       2.1046      2.00000
     78       2.1382      2.00000
     79       4.0895      0.00000
     80       4.2925      0.00000
     81       4.4758      0.00000
     82       4.5535      0.00000
     83       4.6978      0.00000
     84       4.9090      0.00000
     85       5.1349      0.00000
     86       5.3050      0.00000
     87       5.3970      0.00000
     88       5.4564      0.00000
     89       5.4841      0.00000
     90       5.5269      0.00000
     91       5.5813      0.00000
     92       5.6279      0.00000
     93       5.6847      0.00000
     94       5.7623      0.00000
     95       5.7785      0.00000
     96       5.8536      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4861      2.00000
      2     -59.3796      2.00000
      3     -59.2890      2.00000
      4     -59.1969      2.00000
      5     -59.1552      2.00000
      6     -59.1088      2.00000
      7     -28.3649      2.00000
      8     -28.3120      2.00000
      9     -28.2621      2.00000
     10     -28.2094      2.00000
     11     -28.1709      2.00000
     12     -28.1501      2.00000
     13     -28.1180      2.00000
     14     -28.0790      2.00000
     15     -28.0468      2.00000
     16     -28.0311      2.00000
     17     -28.0262      2.00000
     18     -27.9883      2.00000
     19     -27.9814      2.00000
     20     -27.9556      2.00000
     21     -27.9387      2.00000
     22     -27.8637      2.00000
     23     -27.8197      2.00000
     24     -27.7763      2.00000
     25     -12.0423      2.00000
     26     -11.9311      2.00000
     27     -11.8455      2.00000
     28     -11.7646      2.00000
     29     -11.7060      2.00000
     30     -11.6333      2.00000
     31     -11.6254      2.00000
     32     -11.5808      2.00000
     33     -11.5000      2.00000
     34     -11.4068      2.00000
     35     -11.3349      2.00000
     36     -11.2910      2.00000
     37      -4.2227      2.00000
     38      -4.1523      2.00000
     39      -4.0623      2.00000
     40      -3.9680      2.00000
     41      -3.8184      2.00000
     42      -3.7942      2.00000
     43      -3.5838      2.00000
     44      -3.5200      2.00000
     45      -3.4240      2.00000
     46      -3.3350      2.00000
     47      -3.1639      2.00000
     48      -3.0854      2.00000
     49      -3.0622      2.00000
     50      -2.9221      2.00000
     51      -2.7551      2.00000
     52      -2.6469      2.00000
     53      -2.5872      2.00000
     54      -2.3794      2.00000
     55      -1.6186      2.00000
     56      -1.3810      2.00000
     57      -1.2436      2.00000
     58      -1.1234      2.00000
     59      -1.0618      2.00000
     60      -1.0326      2.00000
     61      -0.9731      2.00000
     62      -0.9040      2.00000
     63      -0.7932      2.00000
     64      -0.7006      2.00000
     65      -0.6938      2.00000
     66      -0.5680      2.00000
     67      -0.5061      2.00000
     68      -0.3754      2.00000
     69      -0.2766      2.00000
     70      -0.1730      2.00000
     71      -0.1006      2.00000
     72      -0.0447      2.00000
     73       1.6303      2.00000
     74       1.7267      2.00000
     75       1.8198      2.00000
     76       1.9112      2.00000
     77       1.9824      2.00000
     78       2.0180      2.00000
     79       4.3904      0.00000
     80       4.5686      0.00000
     81       4.7221      0.00000
     82       4.8434      0.00000
     83       4.8910      0.00000
     84       5.0740      0.00000
     85       5.2278      0.00000
     86       5.4030      0.00000
     87       5.5246      0.00000
     88       5.5927      0.00000
     89       5.6490      0.00000
     90       5.7696      0.00000
     91       5.7768      0.00000
     92       5.8729      0.00000
     93       5.9545      0.00000
     94       6.0338      0.00000
     95       6.1214      0.00000
     96       6.1423      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4850      2.00000
      2     -59.3785      2.00000
      3     -59.2879      2.00000
      4     -59.1958      2.00000
      5     -59.1541      2.00000
      6     -59.1077      2.00000
      7     -28.3573      2.00000
      8     -28.3393      2.00000
      9     -28.2544      2.00000
     10     -28.2368      2.00000
     11     -28.1633      2.00000
     12     -28.1570      2.00000
     13     -28.1454      2.00000
     14     -28.0714      2.00000
     15     -28.0537      2.00000
     16     -28.0537      2.00000
     17     -28.0235      2.00000
     18     -28.0087      2.00000
     19     -27.9807      2.00000
     20     -27.9662      2.00000
     21     -27.9625      2.00000
     22     -27.8706      2.00000
     23     -27.8265      2.00000
     24     -27.7832      2.00000
     25     -11.8042      2.00000
     26     -11.7018      2.00000
     27     -11.6258      2.00000
     28     -11.5792      2.00000
     29     -11.5245      2.00000
     30     -11.4824      2.00000
     31     -11.4183      2.00000
     32     -11.4003      2.00000
     33     -11.3630      2.00000
     34     -11.2888      2.00000
     35     -11.2154      2.00000
     36     -11.1848      2.00000
     37      -4.6592      2.00000
     38      -4.5724      2.00000
     39      -4.4848      2.00000
     40      -4.3895      2.00000
     41      -4.2435      2.00000
     42      -4.2363      2.00000
     43      -3.8992      2.00000
     44      -3.8148      2.00000
     45      -3.7295      2.00000
     46      -3.6303      2.00000
     47      -3.4464      2.00000
     48      -3.4394      2.00000
     49      -2.9852      2.00000
     50      -2.8091      2.00000
     51      -2.6540      2.00000
     52      -2.4831      2.00000
     53      -2.4505      2.00000
     54      -2.2659      2.00000
     55      -1.5906      2.00000
     56      -1.4063      2.00000
     57      -1.3226      2.00000
     58      -1.2149      2.00000
     59      -1.1680      2.00000
     60      -1.0717      2.00000
     61      -1.0653      2.00000
     62      -1.0396      2.00000
     63      -0.9213      2.00000
     64      -0.8342      2.00000
     65      -0.8313      2.00000
     66      -0.6792      2.00000
     67      -0.5912      2.00000
     68      -0.4534      2.00000
     69      -0.3509      2.00000
     70      -0.2439      2.00000
     71      -0.1727      2.00000
     72      -0.1095      2.00000
     73       1.5847      2.00000
     74       1.6830      2.00000
     75       1.7761      2.00000
     76       1.8681      2.00000
     77       1.9419      2.00000
     78       1.9790      2.00000
     79       4.5947      0.00000
     80       4.7396      0.00000
     81       4.8575      0.00000
     82       4.9897      0.00000
     83       5.0849      0.00000
     84       5.2203      0.00000
     85       5.2766      0.00000
     86       5.4794      0.00000
     87       5.5914      0.00000
     88       5.6748      0.00000
     89       5.7082      0.00000
     90       5.8283      0.00000
     91       5.9860      0.00000
     92       6.0835      0.00000
     93       6.1479      0.00000
     94       6.2288      0.00000
     95       6.3193      0.00000
     96       6.3546      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4844      2.00000
      2     -59.3779      2.00000
      3     -59.2873      2.00000
      4     -59.1952      2.00000
      5     -59.1536      2.00000
      6     -59.1071      2.00000
      7     -28.3538      2.00000
      8     -28.3532      2.00000
      9     -28.2514      2.00000
     10     -28.2503      2.00000
     11     -28.1607      2.00000
     12     -28.1600      2.00000
     13     -28.1592      2.00000
     14     -28.0682      2.00000
     15     -28.0673      2.00000
     16     -28.0574      2.00000
     17     -28.0232      2.00000
     18     -28.0194      2.00000
     19     -27.9807      2.00000
     20     -27.9766      2.00000
     21     -27.9662      2.00000
     22     -27.8743      2.00000
     23     -27.8302      2.00000
     24     -27.7869      2.00000
     25     -11.6642      2.00000
     26     -11.5697      2.00000
     27     -11.5164      2.00000
     28     -11.4734      2.00000
     29     -11.4315      2.00000
     30     -11.3827      2.00000
     31     -11.3373      2.00000
     32     -11.2720      2.00000
     33     -11.2716      2.00000
     34     -11.2177      2.00000
     35     -11.1484      2.00000
     36     -11.1260      2.00000
     37      -4.8987      2.00000
     38      -4.8102      2.00000
     39      -4.7226      2.00000
     40      -4.6272      2.00000
     41      -4.4824      2.00000
     42      -4.4782      2.00000
     43      -4.0894      2.00000
     44      -3.9994      2.00000
     45      -3.9124      2.00000
     46      -3.8110      2.00000
     47      -3.6404      2.00000
     48      -3.6388      2.00000
     49      -2.8446      2.00000
     50      -2.6928      2.00000
     51      -2.5656      2.00000
     52      -2.4205      2.00000
     53      -2.3457      2.00000
     54      -2.2133      2.00000
     55      -1.5540      2.00000
     56      -1.4430      2.00000
     57      -1.3411      2.00000
     58      -1.2760      2.00000
     59      -1.2332      2.00000
     60      -1.1219      2.00000
     61      -1.0938      2.00000
     62      -1.0766      2.00000
     63      -0.9947      2.00000
     64      -0.9029      2.00000
     65      -0.8975      2.00000
     66      -0.7389      2.00000
     67      -0.6365      2.00000
     68      -0.4951      2.00000
     69      -0.3903      2.00000
     70      -0.2814      2.00000
     71      -0.2105      2.00000
     72      -0.1436      2.00000
     73       1.5857      2.00000
     74       1.6808      2.00000
     75       1.7739      2.00000
     76       1.8660      2.00000
     77       1.9469      2.00000
     78       1.9806      2.00000
     79       4.6038      0.00000
     80       4.7490      0.00000
     81       4.8703      0.00000
     82       5.0110      0.00000
     83       5.1564      0.00000
     84       5.2955      0.00000
     85       5.3088      0.00000
     86       5.5919      0.00000
     87       5.6801      0.00000
     88       5.7139      0.00000
     89       5.7749      0.00000
     90       5.9001      0.00000
     91       5.9970      0.00000
     92       6.1846      0.00000
     93       6.2921      0.00000
     94       6.3323      0.00000
     95       6.4207      0.00000
     96       6.4757      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4911      2.00000
      2     -59.3847      2.00000
      3     -59.2941      2.00000
      4     -59.2019      2.00000
      5     -59.1603      2.00000
      6     -59.1139      2.00000
      7     -28.3999      2.00000
      8     -28.2974      2.00000
      9     -28.2062      2.00000
     10     -28.1814      2.00000
     11     -28.1196      2.00000
     12     -28.1143      2.00000
     13     -28.0783      2.00000
     14     -28.0661      2.00000
     15     -28.0236      2.00000
     16     -28.0162      2.00000
     17     -27.9870      2.00000
     18     -27.9250      2.00000
     19     -27.8952      2.00000
     20     -27.8509      2.00000
     21     -27.8331      2.00000
     22     -27.8077      2.00000
     23     -27.7891      2.00000
     24     -27.7457      2.00000
     25     -12.9171      2.00000
     26     -12.7910      2.00000
     27     -12.6964      2.00000
     28     -12.5966      2.00000
     29     -12.4783      2.00000
     30     -12.4476      2.00000
     31     -12.2387      2.00000
     32     -12.0872      2.00000
     33     -11.9759      2.00000
     34     -11.8642      2.00000
     35     -11.8046      2.00000
     36     -11.7234      2.00000
     37      -4.5023      2.00000
     38      -4.2707      2.00000
     39      -3.9924      2.00000
     40      -3.6498      2.00000
     41      -3.6414      2.00000
     42      -3.2866      2.00000
     43      -2.4339      2.00000
     44      -2.0082      2.00000
     45      -1.9060      2.00000
     46      -1.8101      2.00000
     47      -1.7360      2.00000
     48      -1.6542      2.00000
     49      -1.5397      2.00000
     50      -1.5352      2.00000
     51      -1.5277      2.00000
     52      -1.5125      2.00000
     53      -1.2752      2.00000
     54      -1.0937      2.00000
     55      -0.9568      2.00000
     56      -0.8443      2.00000
     57      -0.7396      2.00000
     58      -0.6393      2.00000
     59      -0.6221      2.00000
     60      -0.5400      2.00000
     61      -0.2777      2.00000
     62      -0.2184      2.00000
     63      -0.1853      2.00000
     64      -0.1078      2.00000
     65      -0.0867      2.00000
     66      -0.0141      2.00000
     67       0.0066      2.00000
     68       0.0884      2.00000
     69       0.1061      2.00000
     70       0.1185      2.00000
     71       0.1303      2.00000
     72       0.1795      2.00000
     73       2.1428      2.00000
     74       2.2926      2.00000
     75       2.3900      2.00000
     76       2.4856      2.00000
     77       2.5095      2.00000
     78       2.6042      2.00000
     79       3.8884      0.00000
     80       4.0904      0.00000
     81       4.2163      0.00000
     82       4.2850      0.00000
     83       4.4456      0.00000
     84       4.6296      0.00000
     85       4.8095      0.00000
     86       4.8895      0.00000
     87       4.9764      0.00000
     88       5.0589      0.00000
     89       5.1530      0.00000
     90       5.1599      0.00000
     91       5.1643      0.00000
     92       5.1880      0.00000
     93       5.2408      0.00000
     94       5.2651      0.00000
     95       5.3374      0.00000
     96       5.4341      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4896      2.00000
      2     -59.3831      2.00000
      3     -59.2925      2.00000
      4     -59.2004      2.00000
      5     -59.1588      2.00000
      6     -59.1123      2.00000
      7     -28.3894      2.00000
      8     -28.2868      2.00000
      9     -28.2186      2.00000
     10     -28.1956      2.00000
     11     -28.1315      2.00000
     12     -28.1157      2.00000
     13     -28.1037      2.00000
     14     -28.0555      2.00000
     15     -28.0282      2.00000
     16     -28.0243      2.00000
     17     -28.0130      2.00000
     18     -27.9369      2.00000
     19     -27.9325      2.00000
     20     -27.8881      2.00000
     21     -27.8451      2.00000
     22     -27.8451      2.00000
     23     -27.8011      2.00000
     24     -27.7577      2.00000
     25     -12.6813      2.00000
     26     -12.5576      2.00000
     27     -12.4646      2.00000
     28     -12.3671      2.00000
     29     -12.2460      2.00000
     30     -12.2219      2.00000
     31     -12.0928      2.00000
     32     -11.9502      2.00000
     33     -11.8451      2.00000
     34     -11.7376      2.00000
     35     -11.6747      2.00000
     36     -11.6022      2.00000
     37      -4.2249      2.00000
     38      -4.0049      2.00000
     39      -3.7475      2.00000
     40      -3.4254      2.00000
     41      -3.3731      2.00000
     42      -3.0772      2.00000
     43      -2.5776      2.00000
     44      -2.5061      2.00000
     45      -2.4709      2.00000
     46      -2.3805      2.00000
     47      -2.2850      2.00000
     48      -2.1780      2.00000
     49      -2.1715      2.00000
     50      -2.1102      2.00000
     51      -1.9020      2.00000
     52      -1.8051      2.00000
     53      -1.7853      2.00000
     54      -1.6339      2.00000
     55      -1.4049      2.00000
     56      -1.2503      2.00000
     57      -1.1264      2.00000
     58      -1.0335      2.00000
     59      -1.0014      2.00000
     60      -0.8307      2.00000
     61      -0.4993      2.00000
     62      -0.4692      2.00000
     63      -0.3921      2.00000
     64      -0.3254      2.00000
     65      -0.2935      2.00000
     66      -0.2258      2.00000
     67      -0.1973      2.00000
     68      -0.1423      2.00000
     69      -0.1229      2.00000
     70      -0.0689      2.00000
     71      -0.0532      2.00000
     72      -0.0017      2.00000
     73       2.1079      2.00000
     74       2.1977      2.00000
     75       2.2912      2.00000
     76       2.3825      2.00000
     77       2.4508      2.00000
     78       2.4823      2.00000
     79       3.7375      0.00000
     80       3.9553      0.00000
     81       4.1351      0.00000
     82       4.1978      0.00000
     83       4.3916      0.00000
     84       4.6009      0.00000
     85       4.9288      0.00000
     86       5.0366      0.00000
     87       5.1160      0.00000
     88       5.1871      0.00000
     89       5.2594      0.00000
     90       5.2908      0.00000
     91       5.3520      0.00000
     92       5.3700      0.00000
     93       5.4161      0.00000
     94       5.4525      0.00000
     95       5.5442      0.00000
     96       5.6360      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4880      2.00000
      2     -59.3815      2.00000
      3     -59.2909      2.00000
      4     -59.1988      2.00000
      5     -59.1571      2.00000
      6     -59.1107      2.00000
      7     -28.3781      2.00000
      8     -28.2754      2.00000
      9     -28.2576      2.00000
     10     -28.1842      2.00000
     11     -28.1548      2.00000
     12     -28.1443      2.00000
     13     -28.0923      2.00000
     14     -28.0634      2.00000
     15     -28.0443      2.00000
     16     -28.0410      2.00000
     17     -28.0016      2.00000
     18     -27.9716      2.00000
     19     -27.9498      2.00000
     20     -27.9270      2.00000
     21     -27.8842      2.00000
     22     -27.8579      2.00000
     23     -27.8139      2.00000
     24     -27.7705      2.00000
     25     -12.4080      2.00000
     26     -12.2883      2.00000
     27     -12.1977      2.00000
     28     -12.1041      2.00000
     29     -11.9784      2.00000
     30     -11.9713      2.00000
     31     -11.9171      2.00000
     32     -11.7931      2.00000
     33     -11.6954      2.00000
     34     -11.5929      2.00000
     35     -11.5261      2.00000
     36     -11.4647      2.00000
     37      -3.9435      2.00000
     38      -3.7434      2.00000
     39      -3.5288      2.00000
     40      -3.3163      2.00000
     41      -3.1697      2.00000
     42      -3.1218      2.00000
     43      -3.1196      2.00000
     44      -3.0341      2.00000
     45      -2.9361      2.00000
     46      -2.8668      2.00000
     47      -2.7885      2.00000
     48      -2.7786      2.00000
     49      -2.6164      2.00000
     50      -2.5036      2.00000
     51      -2.4145      2.00000
     52      -2.3135      2.00000
     53      -2.2877      2.00000
     54      -2.1945      2.00000
     55      -1.6937      2.00000
     56      -1.4966      2.00000
     57      -1.3384      2.00000
     58      -1.2233      2.00000
     59      -1.1974      2.00000
     60      -1.0333      2.00000
     61      -0.7628      2.00000
     62      -0.7049      2.00000
     63      -0.6311      2.00000
     64      -0.5562      2.00000
     65      -0.5191      2.00000
     66      -0.4502      2.00000
     67      -0.4123      2.00000
     68      -0.3879      2.00000
     69      -0.3352      2.00000
     70      -0.2820      2.00000
     71      -0.2663      2.00000
     72      -0.1843      2.00000
     73       1.9929      2.00000
     74       2.0838      2.00000
     75       2.1766      2.00000
     76       2.2684      2.00000
     77       2.3469      2.00000
     78       2.3754      2.00000
     79       3.8021      0.00000
     80       4.0214      0.00000
     81       4.2287      0.00000
     82       4.2963      0.00000
     83       4.4842      0.00000
     84       4.7155      0.00000
     85       5.0672      0.00000
     86       5.2233      0.00000
     87       5.3233      0.00000
     88       5.3959      0.00000
     89       5.4338      0.00000
     90       5.4824      0.00000
     91       5.5463      0.00000
     92       5.6506      0.00000
     93       5.7265      0.00000
     94       5.7408      0.00000
     95       5.8175      0.00000
     96       5.9001      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4864      2.00000
      2     -59.3800      2.00000
      3     -59.2894      2.00000
      4     -59.1972      2.00000
      5     -59.1556      2.00000
      6     -59.1092      2.00000
      7     -28.3675      2.00000
      8     -28.2939      2.00000
      9     -28.2648      2.00000
     10     -28.1912      2.00000
     11     -28.1736      2.00000
     12     -28.1565      2.00000
     13     -28.0998      2.00000
     14     -28.0817      2.00000
     15     -28.0532      2.00000
     16     -28.0337      2.00000
     17     -28.0081      2.00000
     18     -27.9910      2.00000
     19     -27.9633      2.00000
     20     -27.9620      2.00000
     21     -27.9206      2.00000
     22     -27.8701      2.00000
     23     -27.8260      2.00000
     24     -27.7827      2.00000
     25     -12.1236      2.00000
     26     -12.0099      2.00000
     27     -11.9228      2.00000
     28     -11.8369      2.00000
     29     -11.7598      2.00000
     30     -11.7028      2.00000
     31     -11.6955      2.00000
     32     -11.6290      2.00000
     33     -11.5416      2.00000
     34     -11.4456      2.00000
     35     -11.3750      2.00000
     36     -11.3265      2.00000
     37      -3.9342      2.00000
     38      -3.8654      2.00000
     39      -3.7786      2.00000
     40      -3.6827      2.00000
     41      -3.5290      2.00000
     42      -3.4780      2.00000
     43      -3.4510      2.00000
     44      -3.3624      2.00000
     45      -3.2584      2.00000
     46      -3.1685      2.00000
     47      -3.1150      2.00000
     48      -2.9171      2.00000
     49      -2.8108      2.00000
     50      -2.8075      2.00000
     51      -2.7296      2.00000
     52      -2.7071      2.00000
     53      -2.5873      2.00000
     54      -2.4234      2.00000
     55      -1.7949      2.00000
     56      -1.5879      2.00000
     57      -1.4540      2.00000
     58      -1.3334      2.00000
     59      -1.2955      2.00000
     60      -1.1811      2.00000
     61      -0.9991      2.00000
     62      -0.9215      2.00000
     63      -0.8490      2.00000
     64      -0.7702      2.00000
     65      -0.7236      2.00000
     66      -0.6568      2.00000
     67      -0.6083      2.00000
     68      -0.6001      2.00000
     69      -0.5318      2.00000
     70      -0.4854      2.00000
     71      -0.4652      2.00000
     72      -0.3609      2.00000
     73       1.8987      2.00000
     74       1.9919      2.00000
     75       2.0850      2.00000
     76       2.1765      2.00000
     77       2.2517      2.00000
     78       2.2835      2.00000
     79       4.0695      0.00000
     80       4.2727      0.00000
     81       4.4699      0.00000
     82       4.5710      0.00000
     83       4.7036      0.00000
     84       4.9393      0.00000
     85       5.1991      0.00000
     86       5.3735      0.00000
     87       5.4791      0.00000
     88       5.5492      0.00000
     89       5.5955      0.00000
     90       5.7200      0.00000
     91       5.8274      0.00000
     92       5.9237      0.00000
     93       6.0245      0.00000
     94       6.1176      0.00000
     95       6.1697      0.00000
     96       6.2421      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4852      2.00000
      2     -59.3787      2.00000
      3     -59.2881      2.00000
      4     -59.1960      2.00000
      5     -59.1544      2.00000
      6     -59.1079      2.00000
      7     -28.3589      2.00000
      8     -28.3231      2.00000
      9     -28.2561      2.00000
     10     -28.2206      2.00000
     11     -28.1664      2.00000
     12     -28.1649      2.00000
     13     -28.1292      2.00000
     14     -28.0730      2.00000
     15     -28.0632      2.00000
     16     -28.0374      2.00000
     17     -28.0251      2.00000
     18     -27.9925      2.00000
     19     -27.9823      2.00000
     20     -27.9719      2.00000
     21     -27.9499      2.00000
     22     -27.8801      2.00000
     23     -27.8359      2.00000
     24     -27.7926      2.00000
     25     -11.8644      2.00000
     26     -11.7588      2.00000
     27     -11.6786      2.00000
     28     -11.6209      2.00000
     29     -11.5708      2.00000
     30     -11.5152      2.00000
     31     -11.4557      2.00000
     32     -11.4555      2.00000
     33     -11.3967      2.00000
     34     -11.3147      2.00000
     35     -11.2419      2.00000
     36     -11.2070      2.00000
     37      -4.3796      2.00000
     38      -4.3015      2.00000
     39      -4.2124      2.00000
     40      -4.1184      2.00000
     41      -3.9730      2.00000
     42      -3.9587      2.00000
     43      -3.7085      2.00000
     44      -3.6346      2.00000
     45      -3.5512      2.00000
     46      -3.4556      2.00000
     47      -3.2665      2.00000
     48      -3.2399      2.00000
     49      -3.0349      2.00000
     50      -2.8492      2.00000
     51      -2.6881      2.00000
     52      -2.5150      2.00000
     53      -2.5010      2.00000
     54      -2.2973      2.00000
     55      -1.7944      2.00000
     56      -1.6328      2.00000
     57      -1.5324      2.00000
     58      -1.4229      2.00000
     59      -1.3249      2.00000
     60      -1.2793      2.00000
     61      -1.1865      2.00000
     62      -1.0953      2.00000
     63      -1.0154      2.00000
     64      -0.9388      2.00000
     65      -0.8808      2.00000
     66      -0.8240      2.00000
     67      -0.7634      2.00000
     68      -0.7578      2.00000
     69      -0.6927      2.00000
     70      -0.6451      2.00000
     71      -0.6196      2.00000
     72      -0.5131      2.00000
     73       1.8592      2.00000
     74       1.9568      2.00000
     75       2.0500      2.00000
     76       2.1415      2.00000
     77       2.2136      2.00000
     78       2.2505      2.00000
     79       4.4357      0.00000
     80       4.6154      0.00000
     81       4.7831      0.00000
     82       4.9352      0.00000
     83       4.9800      0.00000
     84       5.1762      0.00000
     85       5.3343      0.00000
     86       5.4680      0.00000
     87       5.5713      0.00000
     88       5.6700      0.00000
     89       5.7085      0.00000
     90       5.8408      0.00000
     91       5.9109      0.00000
     92       6.0303      0.00000
     93       6.1301      0.00000
     94       6.1615      0.00000
     95       6.2241      0.00000
     96       6.4460      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4844      2.00000
      2     -59.3779      2.00000
      3     -59.2873      2.00000
      4     -59.1952      2.00000
      5     -59.1536      2.00000
      6     -59.1071      2.00000
      7     -28.3533      2.00000
      8     -28.3420      2.00000
      9     -28.2504      2.00000
     10     -28.2396      2.00000
     11     -28.1728      2.00000
     12     -28.1592      2.00000
     13     -28.1481      2.00000
     14     -28.0696      2.00000
     15     -28.0673      2.00000
     16     -28.0564      2.00000
     17     -28.0195      2.00000
     18     -28.0114      2.00000
     19     -27.9784      2.00000
     20     -27.9766      2.00000
     21     -27.9689      2.00000
     22     -27.8865      2.00000
     23     -27.8424      2.00000
     24     -27.7991      2.00000
     25     -11.6761      2.00000
     26     -11.5794      2.00000
     27     -11.5225      2.00000
     28     -11.4799      2.00000
     29     -11.4343      2.00000
     30     -11.3891      2.00000
     31     -11.3395      2.00000
     32     -11.2804      2.00000
     33     -11.2748      2.00000
     34     -11.2183      2.00000
     35     -11.1493      2.00000
     36     -11.1253      2.00000
     37      -4.7047      2.00000
     38      -4.6181      2.00000
     39      -4.5302      2.00000
     40      -4.4353      2.00000
     41      -4.2904      2.00000
     42      -4.2839      2.00000
     43      -3.9671      2.00000
     44      -3.8836      2.00000
     45      -3.7986      2.00000
     46      -3.6989      2.00000
     47      -3.5289      2.00000
     48      -3.5223      2.00000
     49      -2.8627      2.00000
     50      -2.7064      2.00000
     51      -2.5733      2.00000
     52      -2.4217      2.00000
     53      -2.3504      2.00000
     54      -2.2122      2.00000
     55      -1.7653      2.00000
     56      -1.6722      2.00000
     57      -1.5710      2.00000
     58      -1.4711      2.00000
     59      -1.3354      2.00000
     60      -1.3332      2.00000
     61      -1.3094      2.00000
     62      -1.2114      2.00000
     63      -1.1121      2.00000
     64      -1.0554      2.00000
     65      -0.9667      2.00000
     66      -0.9387      2.00000
     67      -0.8658      2.00000
     68      -0.8492      2.00000
     69      -0.7970      2.00000
     70      -0.7425      2.00000
     71      -0.7107      2.00000
     72      -0.6246      2.00000
     73       1.8628      2.00000
     74       1.9661      2.00000
     75       2.0595      2.00000
     76       2.1522      2.00000
     77       2.2262      2.00000
     78       2.2684      2.00000
     79       4.7410      0.00000
     80       4.8880      0.00000
     81       5.0174      0.00000
     82       5.1660      0.00000
     83       5.2740      0.00000
     84       5.3352      0.00000
     85       5.4679      0.00000
     86       5.5357      0.00000
     87       5.6252      0.00000
     88       5.7197      0.00000
     89       5.8288      0.00000
     90       5.8765      0.00000
     91       5.9035      0.00000
     92       6.0294      0.00000
     93       6.1385      0.00000
     94       6.1655      0.00000
     95       6.2431      0.00000
     96       6.3272      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4841      2.00000
      2     -59.3777      2.00000
      3     -59.2870      2.00000
      4     -59.1949      2.00000
      5     -59.1533      2.00000
      6     -59.1068      2.00000
      7     -28.3513      2.00000
      8     -28.3486      2.00000
      9     -28.2484      2.00000
     10     -28.2462      2.00000
     11     -28.1751      2.00000
     12     -28.1573      2.00000
     13     -28.1547      2.00000
     14     -28.0719      2.00000
     15     -28.0654      2.00000
     16     -28.0630      2.00000
     17     -28.0180      2.00000
     18     -28.0175      2.00000
     19     -27.9806      2.00000
     20     -27.9755      2.00000
     21     -27.9747      2.00000
     22     -27.8888      2.00000
     23     -27.8446      2.00000
     24     -27.8013      2.00000
     25     -11.6054      2.00000
     26     -11.5138      2.00000
     27     -11.4744      2.00000
     28     -11.4249      2.00000
     29     -11.3932      2.00000
     30     -11.3332      2.00000
     31     -11.2999      2.00000
     32     -11.2314      2.00000
     33     -11.2165      2.00000
     34     -11.1791      2.00000
     35     -11.1160      2.00000
     36     -11.0958      2.00000
     37      -4.8195      2.00000
     38      -4.7316      2.00000
     39      -4.6439      2.00000
     40      -4.5489      2.00000
     41      -4.4039      2.00000
     42      -4.3990      2.00000
     43      -4.0613      2.00000
     44      -3.9751      2.00000
     45      -3.8891      2.00000
     46      -3.7885      2.00000
     47      -3.6229      2.00000
     48      -3.6204      2.00000
     49      -2.7895      2.00000
     50      -2.6461      2.00000
     51      -2.5263      2.00000
     52      -2.3892      2.00000
     53      -2.2992      2.00000
     54      -2.1863      2.00000
     55      -1.7520      2.00000
     56      -1.6842      2.00000
     57      -1.5835      2.00000
     58      -1.4849      2.00000
     59      -1.3552      2.00000
     60      -1.3481      2.00000
     61      -1.3373      2.00000
     62      -1.2548      2.00000
     63      -1.1383      2.00000
     64      -1.1018      2.00000
     65      -0.9999      2.00000
     66      -0.9694      2.00000
     67      -0.9010      2.00000
     68      -0.8872      2.00000
     69      -0.8287      2.00000
     70      -0.7746      2.00000
     71      -0.7370      2.00000
     72      -0.6700      2.00000
     73       1.8727      2.00000
     74       1.9772      2.00000
     75       2.0707      2.00000
     76       2.1639      2.00000
     77       2.2407      2.00000
     78       2.2837      2.00000
     79       4.8288      0.00000
     80       4.9580      0.00000
     81       5.0787      0.00000
     82       5.2312      0.00000
     83       5.3984      0.00000
     84       5.4176      0.00000
     85       5.5349      0.00000
     86       5.5812      0.00000
     87       5.6560      0.00000
     88       5.7616      0.00000
     89       5.8555      0.00000
     90       5.9113      0.00000
     91       5.9494      0.00000
     92       6.0747      0.00000
     93       6.1956      0.00000
     94       6.2125      0.00000
     95       6.2529      0.00000
     96       6.3819      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4881      2.00000
      2     -59.3817      2.00000
      3     -59.2911      2.00000
      4     -59.1989      2.00000
      5     -59.1573      2.00000
      6     -59.1108      2.00000
      7     -28.3792      2.00000
      8     -28.2765      2.00000
      9     -28.2505      2.00000
     10     -28.1853      2.00000
     11     -28.1477      2.00000
     12     -28.1467      2.00000
     13     -28.0934      2.00000
     14     -28.0563      2.00000
     15     -28.0453      2.00000
     16     -28.0434      2.00000
     17     -28.0027      2.00000
     18     -27.9645      2.00000
     19     -27.9521      2.00000
     20     -27.9199      2.00000
     21     -27.8770      2.00000
     22     -27.8603      2.00000
     23     -27.8162      2.00000
     24     -27.7728      2.00000
     25     -12.4354      2.00000
     26     -12.3152      2.00000
     27     -12.2243      2.00000
     28     -12.1302      2.00000
     29     -12.0051      2.00000
     30     -11.9950      2.00000
     31     -11.9353      2.00000
     32     -11.8083      2.00000
     33     -11.7098      2.00000
     34     -11.6068      2.00000
     35     -11.5405      2.00000
     36     -11.4777      2.00000
     37      -3.9551      2.00000
     38      -3.7493      2.00000
     39      -3.5191      2.00000
     40      -3.2343      2.00000
     41      -3.1041      2.00000
     42      -3.0916      2.00000
     43      -3.0029      2.00000
     44      -2.9233      2.00000
     45      -2.8519      2.00000
     46      -2.8011      2.00000
     47      -2.6956      2.00000
     48      -2.6832      2.00000
     49      -2.5922      2.00000
     50      -2.3827      2.00000
     51      -2.3050      2.00000
     52      -2.1946      2.00000
     53      -2.1497      2.00000
     54      -2.0735      2.00000
     55      -1.7674      2.00000
     56      -1.5929      2.00000
     57      -1.4535      2.00000
     58      -1.3416      2.00000
     59      -1.3148      2.00000
     60      -1.1521      2.00000
     61      -0.8277      2.00000
     62      -0.7398      2.00000
     63      -0.6969      2.00000
     64      -0.6440      2.00000
     65      -0.5491      2.00000
     66      -0.5343      2.00000
     67      -0.4304      2.00000
     68      -0.4173      2.00000
     69      -0.3947      2.00000
     70      -0.3498      2.00000
     71      -0.3176      2.00000
     72      -0.1656      2.00000
     73       2.1001      2.00000
     74       2.1916      2.00000
     75       2.2837      2.00000
     76       2.3758      2.00000
     77       2.4572      2.00000
     78       2.4842      2.00000
     79       3.6662      0.00000
     80       3.8950      0.00000
     81       4.1157      0.00000
     82       4.1795      0.00000
     83       4.3863      0.00000
     84       4.6256      0.00000
     85       5.0359      0.00000
     86       5.1842      0.00000
     87       5.2858      0.00000
     88       5.3633      0.00000
     89       5.3982      0.00000
     90       5.4633      0.00000
     91       5.5035      0.00000
     92       5.6590      0.00000
     93       5.7233      0.00000
     94       5.7524      0.00000
     95       5.8295      0.00000
     96       5.9193      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4866      2.00000
      2     -59.3802      2.00000
      3     -59.2896      2.00000
      4     -59.1974      2.00000
      5     -59.1558      2.00000
      6     -59.1094      2.00000
      7     -28.3689      2.00000
      8     -28.2811      2.00000
      9     -28.2662      2.00000
     10     -28.1785      2.00000
     11     -28.1750      2.00000
     12     -28.1630      2.00000
     13     -28.0871      2.00000
     14     -28.0831      2.00000
     15     -28.0597      2.00000
     16     -28.0351      2.00000
     17     -27.9953      2.00000
     18     -27.9924      2.00000
     19     -27.9684      2.00000
     20     -27.9506      2.00000
     21     -27.9078      2.00000
     22     -27.8766      2.00000
     23     -27.8325      2.00000
     24     -27.7892      2.00000
     25     -12.1665      2.00000
     26     -12.0515      2.00000
     27     -11.9637      2.00000
     28     -11.8761      2.00000
     29     -11.7878      2.00000
     30     -11.7438      2.00000
     31     -11.7298      2.00000
     32     -11.6528      2.00000
     33     -11.5631      2.00000
     34     -11.4658      2.00000
     35     -11.3961      2.00000
     36     -11.3452      2.00000
     37      -3.7868      2.00000
     38      -3.6284      2.00000
     39      -3.5751      2.00000
     40      -3.4643      2.00000
     41      -3.3710      2.00000
     42      -3.3278      2.00000
     43      -3.2581      2.00000
     44      -3.2198      2.00000
     45      -3.1648      2.00000
     46      -3.0652      2.00000
     47      -3.0043      2.00000
     48      -2.8017      2.00000
     49      -2.7797      2.00000
     50      -2.6686      2.00000
     51      -2.6445      2.00000
     52      -2.5988      2.00000
     53      -2.5386      2.00000
     54      -2.4275      2.00000
     55      -1.9609      2.00000
     56      -1.7776      2.00000
     57      -1.6482      2.00000
     58      -1.5294      2.00000
     59      -1.5097      2.00000
     60      -1.3810      2.00000
     61      -1.1952      2.00000
     62      -1.0990      2.00000
     63      -1.0067      2.00000
     64      -0.9139      2.00000
     65      -0.9019      2.00000
     66      -0.7805      2.00000
     67      -0.7661      2.00000
     68      -0.7424      2.00000
     69      -0.6228      2.00000
     70      -0.5471      2.00000
     71      -0.5108      2.00000
     72      -0.3482      2.00000
     73       2.0863      2.00000
     74       2.1840      2.00000
     75       2.2764      2.00000
     76       2.3692      2.00000
     77       2.4471      2.00000
     78       2.4804      2.00000
     79       3.8031      0.00000
     80       4.0257      0.00000
     81       4.2554      0.00000
     82       4.3481      0.00000
     83       4.5300      0.00000
     84       4.8002      0.00000
     85       5.1263      0.00000
     86       5.2890      0.00000
     87       5.3817      0.00000
     88       5.4628      0.00000
     89       5.4916      0.00000
     90       5.6021      0.00000
     91       5.8822      0.00000
     92       6.0233      0.00000
     93       6.1122      0.00000
     94       6.1755      0.00000
     95       6.2013      0.00000
     96       6.2667      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4854      2.00000
      2     -59.3789      2.00000
      3     -59.2883      2.00000
      4     -59.1961      2.00000
      5     -59.1545      2.00000
      6     -59.1081      2.00000
      7     -28.3599      2.00000
      8     -28.3072      2.00000
      9     -28.2571      2.00000
     10     -28.2046      2.00000
     11     -28.1779      2.00000
     12     -28.1660      2.00000
     13     -28.1132      2.00000
     14     -28.0747      2.00000
     15     -28.0741      2.00000
     16     -28.0262      2.00000
     17     -28.0214      2.00000
     18     -27.9834      2.00000
     19     -27.9834      2.00000
     20     -27.9766      2.00000
     21     -27.9340      2.00000
     22     -27.8916      2.00000
     23     -27.8474      2.00000
     24     -27.8041      2.00000
     25     -11.9048      2.00000
     26     -11.7971      2.00000
     27     -11.7150      2.00000
     28     -11.6498      2.00000
     29     -11.6011      2.00000
     30     -11.5369      2.00000
     31     -11.4928      2.00000
     32     -11.4813      2.00000
     33     -11.4172      2.00000
     34     -11.3313      2.00000
     35     -11.2591      2.00000
     36     -11.2212      2.00000
     37      -4.0792      2.00000
     38      -4.0191      2.00000
     39      -3.9259      2.00000
     40      -3.8340      2.00000
     41      -3.6934      2.00000
     42      -3.6648      2.00000
     43      -3.5223      2.00000
     44      -3.4555      2.00000
     45      -3.3702      2.00000
     46      -3.2863      2.00000
     47      -3.1260      2.00000
     48      -3.0301      2.00000
     49      -3.0289      2.00000
     50      -2.8579      2.00000
     51      -2.7109      2.00000
     52      -2.5590      2.00000
     53      -2.5509      2.00000
     54      -2.3639      2.00000
     55      -2.0164      2.00000
     56      -1.8694      2.00000
     57      -1.7715      2.00000
     58      -1.6684      2.00000
     59      -1.5980      2.00000
     60      -1.5343      2.00000
     61      -1.5130      2.00000
     62      -1.4057      2.00000
     63      -1.3095      2.00000
     64      -1.2023      2.00000
     65      -1.0891      2.00000
     66      -1.0860      2.00000
     67      -1.0617      2.00000
     68      -0.9207      2.00000
     69      -0.8020      2.00000
     70      -0.7141      2.00000
     71      -0.6886      2.00000
     72      -0.5281      2.00000
     73       2.1023      2.00000
     74       2.1966      2.00000
     75       2.2897      2.00000
     76       2.3812      2.00000
     77       2.4539      2.00000
     78       2.4872      2.00000
     79       4.1380      0.00000
     80       4.3368      0.00000
     81       4.5399      0.00000
     82       4.6876      0.00000
     83       4.7879      0.00000
     84       5.0461      0.00000
     85       5.2036      0.00000
     86       5.3268      0.00000
     87       5.4277      0.00000
     88       5.5210      0.00000
     89       5.5511      0.00000
     90       5.6736      0.00000
     91       6.1432      0.00000
     92       6.2714      0.00000
     93       6.3489      0.00000
     94       6.4405      0.00000
     95       6.4964      0.00000
     96       6.5954      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4844      2.00000
      2     -59.3779      2.00000
      3     -59.2873      2.00000
      4     -59.1952      2.00000
      5     -59.1536      2.00000
      6     -59.1071      2.00000
      7     -28.3533      2.00000
      8     -28.3261      2.00000
      9     -28.2504      2.00000
     10     -28.2236      2.00000
     11     -28.1892      2.00000
     12     -28.1593      2.00000
     13     -28.1322      2.00000
     14     -28.0860      2.00000
     15     -28.0673      2.00000
     16     -28.0405      2.00000
     17     -28.0195      2.00000
     18     -27.9955      2.00000
     19     -27.9948      2.00000
     20     -27.9767      2.00000
     21     -27.9530      2.00000
     22     -27.9029      2.00000
     23     -27.8587      2.00000
     24     -27.8155      2.00000
     25     -11.6892      2.00000
     26     -11.5904      2.00000
     27     -11.5296      2.00000
     28     -11.4873      2.00000
     29     -11.4375      2.00000
     30     -11.3960      2.00000
     31     -11.3419      2.00000
     32     -11.2904      2.00000
     33     -11.2780      2.00000
     34     -11.2190      2.00000
     35     -11.1504      2.00000
     36     -11.1245      2.00000
     37      -4.4248      2.00000
     38      -4.3465      2.00000
     39      -4.2574      2.00000
     40      -4.1640      2.00000
     41      -4.0215      2.00000
     42      -4.0082      2.00000
     43      -3.7930      2.00000
     44      -3.7219      2.00000
     45      -3.6402      2.00000
     46      -3.5431      2.00000
     47      -3.3797      2.00000
     48      -3.3559      2.00000
     49      -2.8896      2.00000
     50      -2.7340      2.00000
     51      -2.6023      2.00000
     52      -2.4554      2.00000
     53      -2.3644      2.00000
     54      -2.2596      2.00000
     55      -2.0335      2.00000
     56      -1.9436      2.00000
     57      -1.8498      2.00000
     58      -1.7581      2.00000
     59      -1.7353      2.00000
     60      -1.6435      2.00000
     61      -1.6393      2.00000
     62      -1.6059      2.00000
     63      -1.5009      2.00000
     64      -1.3907      2.00000
     65      -1.3035      2.00000
     66      -1.2558      2.00000
     67      -1.2152      2.00000
     68      -1.0522      2.00000
     69      -0.9370      2.00000
     70      -0.8353      2.00000
     71      -0.8288      2.00000
     72      -0.6795      2.00000
     73       2.1426      2.00000
     74       2.2448      2.00000
     75       2.3380      2.00000
     76       2.4300      2.00000
     77       2.5005      2.00000
     78       2.5423      2.00000
     79       4.5739      0.00000
     80       4.7350      0.00000
     81       4.8878      0.00000
     82       5.0507      0.00000
     83       5.1296      0.00000
     84       5.1572      0.00000
     85       5.3079      0.00000
     86       5.4166      0.00000
     87       5.4683      0.00000
     88       5.5580      0.00000
     89       5.5890      0.00000
     90       5.7242      0.00000
     91       6.0045      0.00000
     92       6.1516      0.00000
     93       6.2827      0.00000
     94       6.4214      0.00000
     95       6.5102      0.00000
     96       6.6368      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4839      2.00000
      2     -59.3774      2.00000
      3     -59.2868      2.00000
      4     -59.1947      2.00000
      5     -59.1531      2.00000
      6     -59.1066      2.00000
      7     -28.3497      2.00000
      8     -28.3360      2.00000
      9     -28.2468      2.00000
     10     -28.2336      2.00000
     11     -28.1952      2.00000
     12     -28.1557      2.00000
     13     -28.1422      2.00000
     14     -28.0921      2.00000
     15     -28.0638      2.00000
     16     -28.0504      2.00000
     17     -28.0159      2.00000
     18     -28.0055      2.00000
     19     -28.0008      2.00000
     20     -27.9731      2.00000
     21     -27.9629      2.00000
     22     -27.9090      2.00000
     23     -27.8647      2.00000
     24     -27.8215      2.00000
     25     -11.5634      2.00000
     26     -11.4731      2.00000
     27     -11.4429      2.00000
     28     -11.3907      2.00000
     29     -11.3604      2.00000
     30     -11.2979      2.00000
     31     -11.2679      2.00000
     32     -11.2010      2.00000
     33     -11.1758      2.00000
     34     -11.1460      2.00000
     35     -11.0896      2.00000
     36     -11.0704      2.00000
     37      -4.6172      2.00000
     38      -4.5312      2.00000
     39      -4.4434      2.00000
     40      -4.3491      2.00000
     41      -4.2045      2.00000
     42      -4.1966      2.00000
     43      -3.9591      2.00000
     44      -3.8831      2.00000
     45      -3.7983      2.00000
     46      -3.6997      2.00000
     47      -3.5433      2.00000
     48      -3.5315      2.00000
     49      -2.7692      2.00000
     50      -2.6305      2.00000
     51      -2.5155      2.00000
     52      -2.3865      2.00000
     53      -2.2687      2.00000
     54      -2.1960      2.00000
     55      -2.0637      2.00000
     56      -1.9843      2.00000
     57      -1.9166      2.00000
     58      -1.8463      2.00000
     59      -1.7865      2.00000
     60      -1.7371      2.00000
     61      -1.6628      2.00000
     62      -1.6623      2.00000
     63      -1.5737      2.00000
     64      -1.4737      2.00000
     65      -1.4095      2.00000
     66      -1.3416      2.00000
     67      -1.2893      2.00000
     68      -1.1215      2.00000
     69      -1.0100      2.00000
     70      -0.9053      2.00000
     71      -0.8986      2.00000
     72      -0.7729      2.00000
     73       2.1819      2.00000
     74       2.2923      2.00000
     75       2.3866      2.00000
     76       2.4807      2.00000
     77       2.5524      2.00000
     78       2.6030      2.00000
     79       4.8873      0.00000
     80       5.0256      0.00000
     81       5.1272      0.00000
     82       5.2051      0.00000
     83       5.2635      0.00000
     84       5.3713      0.00000
     85       5.4803      0.00000
     86       5.5367      0.00000
     87       5.5744      0.00000
     88       5.6012      0.00000
     89       5.6239      0.00000
     90       5.7877      0.00000
     91       5.9906      0.00000
     92       6.0906      0.00000
     93       6.1842      0.00000
     94       6.2631      0.00000
     95       6.3284      0.00000
     96       6.4281      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4854      2.00000
      2     -59.3789      2.00000
      3     -59.2883      2.00000
      4     -59.1962      2.00000
      5     -59.1546      2.00000
      6     -59.1081      2.00000
      7     -28.3603      2.00000
      8     -28.3001      2.00000
      9     -28.2575      2.00000
     10     -28.1975      2.00000
     11     -28.1833      2.00000
     12     -28.1663      2.00000
     13     -28.1061      2.00000
     14     -28.0802      2.00000
     15     -28.0744      2.00000
     16     -28.0265      2.00000
     17     -28.0143      2.00000
     18     -27.9889      2.00000
     19     -27.9837      2.00000
     20     -27.9695      2.00000
     21     -27.9268      2.00000
     22     -27.8971      2.00000
     23     -27.8529      2.00000
     24     -27.8096      2.00000
     25     -11.9190      2.00000
     26     -11.8106      2.00000
     27     -11.7279      2.00000
     28     -11.6602      2.00000
     29     -11.6114      2.00000
     30     -11.5447      2.00000
     31     -11.5060      2.00000
     32     -11.4902      2.00000
     33     -11.4240      2.00000
     34     -11.3370      2.00000
     35     -11.2651      2.00000
     36     -11.2262      2.00000
     37      -3.9333      2.00000
     38      -3.8788      2.00000
     39      -3.7875      2.00000
     40      -3.6947      2.00000
     41      -3.5617      2.00000
     42      -3.5204      2.00000
     43      -3.4450      2.00000
     44      -3.3668      2.00000
     45      -3.2801      2.00000
     46      -3.2239      2.00000
     47      -3.1110      2.00000
     48      -2.9808      2.00000
     49      -2.9241      2.00000
     50      -2.8434      2.00000
     51      -2.7219      2.00000
     52      -2.5907      2.00000
     53      -2.5805      2.00000
     54      -2.4327      2.00000
     55      -2.0995      2.00000
     56      -1.9688      2.00000
     57      -1.8802      2.00000
     58      -1.7802      2.00000
     59      -1.7289      2.00000
     60      -1.6793      2.00000
     61      -1.6529      2.00000
     62      -1.5803      2.00000
     63      -1.4909      2.00000
     64      -1.3923      2.00000
     65      -1.2774      2.00000
     66      -1.2618      2.00000
     67      -1.0758      2.00000
     68      -0.9119      2.00000
     69      -0.7927      2.00000
     70      -0.6959      2.00000
     71      -0.6751      2.00000
     72      -0.5151      2.00000
     73       2.2023      2.00000
     74       2.2970      2.00000
     75       2.3900      2.00000
     76       2.4820      2.00000
     77       2.5544      2.00000
     78       2.5873      2.00000
     79       3.9935      0.00000
     80       4.2022      0.00000
     81       4.4222      0.00000
     82       4.5680      0.00000
     83       4.6906      0.00000
     84       4.9743      0.00000
     85       5.1260      0.00000
     86       5.2508      0.00000
     87       5.3571      0.00000
     88       5.4496      0.00000
     89       5.4779      0.00000
     90       5.5904      0.00000
     91       6.3168      0.00000
     92       6.3838      0.00000
     93       6.4672      0.00000
     94       6.5462      0.00000
     95       6.5915      0.00000
     96       6.6662      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4844      2.00000
      2     -59.3779      2.00000
      3     -59.2873      2.00000
      4     -59.1952      2.00000
      5     -59.1536      2.00000
      6     -59.1071      2.00000
      7     -28.3533      2.00000
      8     -28.3132      2.00000
      9     -28.2504      2.00000
     10     -28.2107      2.00000
     11     -28.2022      2.00000
     12     -28.1592      2.00000
     13     -28.1193      2.00000
     14     -28.0991      2.00000
     15     -28.0673      2.00000
     16     -28.0275      2.00000
     17     -28.0195      2.00000
     18     -28.0078      2.00000
     19     -27.9826      2.00000
     20     -27.9766      2.00000
     21     -27.9400      2.00000
     22     -27.9160      2.00000
     23     -27.8717      2.00000
     24     -27.8285      2.00000
     25     -11.6976      2.00000
     26     -11.5975      2.00000
     27     -11.5345      2.00000
     28     -11.4921      2.00000
     29     -11.4398      2.00000
     30     -11.4003      2.00000
     31     -11.3434      2.00000
     32     -11.2968      2.00000
     33     -11.2801      2.00000
     34     -11.2195      2.00000
     35     -11.1510      2.00000
     36     -11.1240      2.00000
     37      -4.1718      2.00000
     38      -4.1119      2.00000
     39      -4.0201      2.00000
     40      -3.9282      2.00000
     41      -3.7948      2.00000
     42      -3.7675      2.00000
     43      -3.6412      2.00000
     44      -3.5817      2.00000
     45      -3.5076      2.00000
     46      -3.4131      2.00000
     47      -3.2649      2.00000
     48      -3.2138      2.00000
     49      -2.9274      2.00000
     50      -2.7787      2.00000
     51      -2.6588      2.00000
     52      -2.5480      2.00000
     53      -2.4161      2.00000
     54      -2.3926      2.00000
     55      -2.1756      2.00000
     56      -2.1285      2.00000
     57      -2.0553      2.00000
     58      -2.0194      2.00000
     59      -1.9657      2.00000
     60      -1.9330      2.00000
     61      -1.8718      2.00000
     62      -1.8672      2.00000
     63      -1.8294      2.00000
     64      -1.7533      2.00000
     65      -1.6812      2.00000
     66      -1.6462      2.00000
     67      -1.2002      2.00000
     68      -1.0455      2.00000
     69      -0.9323      2.00000
     70      -0.8223      2.00000
     71      -0.8149      2.00000
     72      -0.6718      2.00000
     73       2.3371      2.00000
     74       2.4306      2.00000
     75       2.5236      2.00000
     76       2.6147      2.00000
     77       2.6838      2.00000
     78       2.7169      2.00000
     79       4.3561      0.00000
     80       4.5232      0.00000
     81       4.6884      0.00000
     82       4.8763      0.00000
     83       4.9361      0.00000
     84       4.9956      0.00000
     85       5.1557      0.00000
     86       5.2186      0.00000
     87       5.3144      0.00000
     88       5.4198      0.00000
     89       5.4366      0.00000
     90       5.5876      0.00000
     91       6.3360      0.00000
     92       6.4585      0.00000
     93       6.5323      0.00000
     94       6.6324      0.00000
     95       6.6822      0.00000
     96       6.7963      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4837      2.00000
      2     -59.3773      2.00000
      3     -59.2867      2.00000
      4     -59.1945      2.00000
      5     -59.1529      2.00000
      6     -59.1065      2.00000
      7     -28.3487      2.00000
      8     -28.3207      2.00000
      9     -28.2458      2.00000
     10     -28.2182      2.00000
     11     -28.2157      2.00000
     12     -28.1546      2.00000
     13     -28.1267      2.00000
     14     -28.1127      2.00000
     15     -28.0627      2.00000
     16     -28.0350      2.00000
     17     -28.0214      2.00000
     18     -28.0149      2.00000
     19     -27.9901      2.00000
     20     -27.9720      2.00000
     21     -27.9475      2.00000
     22     -27.9295      2.00000
     23     -27.8852      2.00000
     24     -27.8421      2.00000
     25     -11.5392      2.00000
     26     -11.4493      2.00000
     27     -11.4232      2.00000
     28     -11.3705      2.00000
     29     -11.3389      2.00000
     30     -11.2771      2.00000
     31     -11.2468      2.00000
     32     -11.1820      2.00000
     33     -11.1514      2.00000
     34     -11.1240      2.00000
     35     -11.0724      2.00000
     36     -11.0534      2.00000
     37      -4.3462      2.00000
     38      -4.2687      2.00000
     39      -4.1808      2.00000
     40      -4.0882      2.00000
     41      -3.9486      2.00000
     42      -3.9304      2.00000
     43      -3.8190      2.00000
     44      -3.7633      2.00000
     45      -3.6786      2.00000
     46      -3.5826      2.00000
     47      -3.4417      2.00000
     48      -3.4131      2.00000
     49      -2.8102      2.00000
     50      -2.6876      2.00000
     51      -2.5964      2.00000
     52      -2.5143      2.00000
     53      -2.3989      2.00000
     54      -2.3852      2.00000
     55      -2.2955      2.00000
     56      -2.2852      2.00000
     57      -2.2312      2.00000
     58      -2.1749      2.00000
     59      -2.1205      2.00000
     60      -2.0588      2.00000
     61      -1.9880      2.00000
     62      -1.9507      2.00000
     63      -1.9446      2.00000
     64      -1.9263      2.00000
     65      -1.8807      2.00000
     66      -1.8150      2.00000
     67      -1.2779      2.00000
     68      -1.1304      2.00000
     69      -1.0264      2.00000
     70      -0.9246      2.00000
     71      -0.8918      2.00000
     72      -0.7893      2.00000
     73       2.4577      2.00000
     74       2.5639      2.00000
     75       2.6572      2.00000
     76       2.7498      2.00000
     77       2.8195      2.00000
     78       2.8653      2.00000
     79       4.7330      0.00000
     80       4.8271      0.00000
     81       4.9164      0.00000
     82       4.9579      0.00000
     83       5.0365      0.00000
     84       5.1692      0.00000
     85       5.2970      0.00000
     86       5.3536      0.00000
     87       5.3578      0.00000
     88       5.3983      0.00000
     89       5.4705      0.00000
     90       5.6073      0.00000
     91       6.0534      0.00000
     92       6.1441      0.00000
     93       6.2642      0.00000
     94       6.3728      0.00000
     95       6.4746      0.00000
     96       6.4876      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4835      2.00000
      2     -59.3770      2.00000
      3     -59.2864      2.00000
      4     -59.1943      2.00000
      5     -59.1527      2.00000
      6     -59.1062      2.00000
      7     -28.3471      2.00000
      8     -28.3230      2.00000
      9     -28.2442      2.00000
     10     -28.2207      2.00000
     11     -28.2205      2.00000
     12     -28.1530      2.00000
     13     -28.1291      2.00000
     14     -28.1176      2.00000
     15     -28.0611      2.00000
     16     -28.0373      2.00000
     17     -28.0263      2.00000
     18     -28.0133      2.00000
     19     -27.9924      2.00000
     20     -27.9704      2.00000
     21     -27.9498      2.00000
     22     -27.9345      2.00000
     23     -27.8902      2.00000
     24     -27.8470      2.00000
     25     -11.4799      2.00000
     26     -11.3998      2.00000
     27     -11.3819      2.00000
     28     -11.3389      2.00000
     29     -11.2904      2.00000
     30     -11.2440      2.00000
     31     -11.1993      2.00000
     32     -11.1520      2.00000
     33     -11.0991      2.00000
     34     -11.0877      2.00000
     35     -11.0443      2.00000
     36     -11.0265      2.00000
     37      -4.4098      2.00000
     38      -4.3250      2.00000
     39      -4.2381      2.00000
     40      -4.1450      2.00000
     41      -4.0022      2.00000
     42      -3.9878      2.00000
     43      -3.8862      2.00000
     44      -3.8284      2.00000
     45      -3.7413      2.00000
     46      -3.6450      2.00000
     47      -3.5063      2.00000
     48      -3.4840      2.00000
     49      -2.7844      2.00000
     50      -2.6358      2.00000
     51      -2.5787      2.00000
     52      -2.5202      2.00000
     53      -2.4826      2.00000
     54      -2.3978      2.00000
     55      -2.3385      2.00000
     56      -2.3162      2.00000
     57      -2.2631      2.00000
     58      -2.2258      2.00000
     59      -2.2004      2.00000
     60      -2.0818      2.00000
     61      -2.0011      2.00000
     62      -1.9965      2.00000
     63      -1.9769      2.00000
     64      -1.9748      2.00000
     65      -1.8998      2.00000
     66      -1.8439      2.00000
     67      -1.3051      2.00000
     68      -1.1583      2.00000
     69      -1.0601      2.00000
     70      -0.9608      2.00000
     71      -0.9182      2.00000
     72      -0.8351      2.00000
     73       2.5115      2.00000
     74       2.6231      2.00000
     75       2.7178      2.00000
     76       2.8120      2.00000
     77       2.8832      2.00000
     78       2.9360      2.00000
     79       4.7730      0.00000
     80       4.8825      0.00000
     81       4.9587      0.00000
     82       5.0600      0.00000
     83       5.2720      0.00000
     84       5.2904      0.00000
     85       5.3363      0.00000
     86       5.3501      0.00000
     87       5.4428      0.00000
     88       5.5597      0.00000
     89       5.6107      0.00000
     90       5.6283      0.00000
     91       5.8394      0.00000
     92       5.8985      0.00000
     93       6.0534      0.00000
     94       6.1456      0.00000
     95       6.3096      0.00000
     96       6.3265      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4837      2.00000
      2     -59.3772      2.00000
      3     -59.2866      2.00000
      4     -59.1945      2.00000
      5     -59.1528      2.00000
      6     -59.1064      2.00000
      7     -28.3483      2.00000
      8     -28.3125      2.00000
      9     -28.2454      2.00000
     10     -28.2256      2.00000
     11     -28.2100      2.00000
     12     -28.1543      2.00000
     13     -28.1226      2.00000
     14     -28.1186      2.00000
     15     -28.0624      2.00000
     16     -28.0313      2.00000
     17     -28.0268      2.00000
     18     -28.0146      2.00000
     19     -27.9820      2.00000
     20     -27.9717      2.00000
     21     -27.9394      2.00000
     22     -27.9394      2.00000
     23     -27.8951      2.00000
     24     -27.8520      2.00000
     25     -11.5314      2.00000
     26     -11.4415      2.00000
     27     -11.4165      2.00000
     28     -11.3637      2.00000
     29     -11.3316      2.00000
     30     -11.2702      2.00000
     31     -11.2396      2.00000
     32     -11.1755      2.00000
     33     -11.1434      2.00000
     34     -11.1163      2.00000
     35     -11.0665      2.00000
     36     -11.0475      2.00000
     37      -4.1858      2.00000
     38      -4.1223      2.00000
     39      -4.0353      2.00000
     40      -3.9426      2.00000
     41      -3.8118      2.00000
     42      -3.7799      2.00000
     43      -3.7395      2.00000
     44      -3.7001      2.00000
     45      -3.6166      2.00000
     46      -3.5205      2.00000
     47      -3.3942      2.00000
     48      -3.3516      2.00000
     49      -2.8818      2.00000
     50      -2.7972      2.00000
     51      -2.6931      2.00000
     52      -2.6686      2.00000
     53      -2.5636      2.00000
     54      -2.5314      2.00000
     55      -2.4103      2.00000
     56      -2.3689      2.00000
     57      -2.3651      2.00000
     58      -2.3028      2.00000
     59      -2.2303      2.00000
     60      -2.1717      2.00000
     61      -2.1022      2.00000
     62      -2.0864      2.00000
     63      -2.0727      2.00000
     64      -2.0319      2.00000
     65      -1.9936      2.00000
     66      -1.9586      2.00000
     67      -1.2662      2.00000
     68      -1.1314      2.00000
     69      -1.0290      2.00000
     70      -0.9293      2.00000
     71      -0.8883      2.00000
     72      -0.7945      2.00000
     73       2.5832      2.00000
     74       2.6827      2.00000
     75       2.7748      2.00000
     76       2.8665      2.00000
     77       2.9355      2.00000
     78       2.9727      2.00000
     79       4.6485      0.00000
     80       4.7058      0.00000
     81       4.8188      0.00000
     82       4.8415      0.00000
     83       4.9326      0.00000
     84       5.0604      0.00000
     85       5.1888      0.00000
     86       5.2243      0.00000
     87       5.2623      0.00000
     88       5.2879      0.00000
     89       5.3500      0.00000
     90       5.5023      0.00000
     91       6.1021      0.00000
     92       6.2589      0.00000
     93       6.3727      0.00000
     94       6.4573      0.00000
     95       6.4832      0.00000
     96       6.5322      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4833      2.00000
      2     -59.3768      2.00000
      3     -59.2862      2.00000
      4     -59.1941      2.00000
      5     -59.1525      2.00000
      6     -59.1060      2.00000
      7     -28.3457      2.00000
      8     -28.3087      2.00000
      9     -28.2428      2.00000
     10     -28.2415      2.00000
     11     -28.2062      2.00000
     12     -28.1516      2.00000
     13     -28.1385      2.00000
     14     -28.1147      2.00000
     15     -28.0597      2.00000
     16     -28.0472      2.00000
     17     -28.0230      2.00000
     18     -28.0119      2.00000
     19     -27.9781      2.00000
     20     -27.9690      2.00000
     21     -27.9554      2.00000
     22     -27.9355      2.00000
     23     -27.9110      2.00000
     24     -27.8679      2.00000
     25     -11.4355      2.00000
     26     -11.3663      2.00000
     27     -11.3460      2.00000
     28     -11.3127      2.00000
     29     -11.2512      2.00000
     30     -11.2177      2.00000
     31     -11.1601      2.00000
     32     -11.1264      2.00000
     33     -11.0588      2.00000
     34     -11.0576      2.00000
     35     -11.0197      2.00000
     36     -11.0010      2.00000
     37      -4.1601      2.00000
     38      -4.0872      2.00000
     39      -4.0053      2.00000
     40      -3.9141      2.00000
     41      -3.7936      2.00000
     42      -3.7806      2.00000
     43      -3.7621      2.00000
     44      -3.7423      2.00000
     45      -3.6682      2.00000
     46      -3.5721      2.00000
     47      -3.4633      2.00000
     48      -3.4268      2.00000
     49      -3.0105      2.00000
     50      -2.9791      2.00000
     51      -2.8951      2.00000
     52      -2.8062      2.00000
     53      -2.7091      2.00000
     54      -2.6729      2.00000
     55      -2.6064      2.00000
     56      -2.5858      2.00000
     57      -2.5046      2.00000
     58      -2.4356      2.00000
     59      -2.3891      2.00000
     60      -2.2036      2.00000
     61      -2.1777      2.00000
     62      -2.1642      2.00000
     63      -2.1153      2.00000
     64      -2.1094      2.00000
     65      -2.0255      2.00000
     66      -1.9670      2.00000
     67      -1.2934      2.00000
     68      -1.1749      2.00000
     69      -1.0826      2.00000
     70      -0.9884      2.00000
     71      -0.9260      2.00000
     72      -0.8696      2.00000
     73       2.7693      2.00000
     74       2.8744      2.00000
     75       2.9672      2.00000
     76       3.0597      2.00000
     77       3.1328      2.00000
     78       3.1763      2.00000
     79       4.6685      0.00000
     80       4.7235      0.00000
     81       4.8022      0.00000
     82       4.8972      0.00000
     83       5.0576      0.00000
     84       5.1020      0.00000
     85       5.1390      0.00000
     86       5.1890      0.00000
     87       5.2365      0.00000
     88       5.3629      0.00000
     89       5.3728      0.00000
     90       5.3890      0.00000
     91       5.7814      0.00000
     92       5.9888      0.00000
     93       6.0722      0.00000
     94       6.2822      0.00000
     95       6.3288      0.00000
     96       6.3453      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.1939      2.00000
      5     -59.1523      2.00000
      6     -59.1059      2.00000
      7     -28.3446      2.00000
      8     -28.2997      2.00000
      9     -28.2553      2.00000
     10     -28.2417      2.00000
     11     -28.1973      2.00000
     12     -28.1522      2.00000
     13     -28.1506      2.00000
     14     -28.1058      2.00000
     15     -28.0609      2.00000
     16     -28.0587      2.00000
     17     -28.0141      2.00000
     18     -28.0109      2.00000
     19     -27.9692      2.00000
     20     -27.9691      2.00000
     21     -27.9680      2.00000
     22     -27.9266      2.00000
     23     -27.9248      2.00000
     24     -27.8816      2.00000
     25     -11.3971      2.00000
     26     -11.3414      2.00000
     27     -11.3210      2.00000
     28     -11.2876      2.00000
     29     -11.2239      2.00000
     30     -11.1934      2.00000
     31     -11.1325      2.00000
     32     -11.1027      2.00000
     33     -11.0379      2.00000
     34     -11.0264      2.00000
     35     -11.0010      2.00000
     36     -10.9798      2.00000
     37      -3.9913      2.00000
     38      -3.9792      2.00000
     39      -3.8887      2.00000
     40      -3.7951      2.00000
     41      -3.7512      2.00000
     42      -3.7324      2.00000
     43      -3.6758      2.00000
     44      -3.6341      2.00000
     45      -3.5917      2.00000
     46      -3.5198      2.00000
     47      -3.4743      2.00000
     48      -3.4255      2.00000
     49      -3.2357      2.00000
     50      -3.2254      2.00000
     51      -3.1386      2.00000
     52      -3.0364      2.00000
     53      -2.9194      2.00000
     54      -2.8517      2.00000
     55      -2.7955      2.00000
     56      -2.6922      2.00000
     57      -2.6020      2.00000
     58      -2.5210      2.00000
     59      -2.4005      2.00000
     60      -2.2633      2.00000
     61      -2.2404      2.00000
     62      -2.2160      2.00000
     63      -2.1282      2.00000
     64      -2.1038      2.00000
     65      -2.0395      2.00000
     66      -1.9742      2.00000
     67      -1.2917      2.00000
     68      -1.1920      2.00000
     69      -1.1022      2.00000
     70      -1.0105      2.00000
     71      -0.9371      2.00000
     72      -0.9006      2.00000
     73       2.9269      2.00000
     74       3.0246      2.00000
     75       3.1167      2.00000
     76       3.2077      2.00000
     77       3.2857      2.00000
     78       3.3218      2.00000
     79       4.6034      0.00000
     80       4.6728      0.00000
     81       4.7572      0.00000
     82       4.8521      0.00000
     83       4.9175      0.00000
     84       5.0203      0.00000
     85       5.0876      0.00000
     86       5.1259      0.00000
     87       5.1278      0.00000
     88       5.1986      0.00000
     89       5.2558      0.00000
     90       5.2936      0.00000
     91       5.8888      0.00000
     92       6.0059      0.00000
     93       6.0335      0.00000
     94       6.1832      0.00000
     95       6.2444      0.00000
     96       6.4654      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
 65.818  69.441  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.441  73.267  -0.000   0.085   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.006  -0.000  -0.000  22.665  -0.000  -0.000
  0.081   0.085  -0.000  17.006   0.000  -0.000  22.665   0.000
  0.000   0.000  -0.000   0.000  17.006  -0.000   0.000  22.665
 -0.000  -0.000  22.665  -0.000  -0.000  30.216  -0.000  -0.000
  0.109   0.115  -0.000  22.665   0.000  -0.000  30.216   0.000
  0.000   0.000  -0.000   0.000  22.665  -0.000   0.000  30.216
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
 -0.000  -0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
  0.000   0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.856  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910  -0.000  -0.000  -0.942   0.000   0.000   0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.933   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
  0.856  -0.942   0.000  -1.267   0.000   0.000   0.489   0.000   0.000   0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000  -0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000   0.000   0.171   0.000   0.000  -0.045   0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.437
   11        1.510   2.854   0.074   4.437
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.536 111.167
 
    CHARGE:  cpu time    0.5361: real time    0.5368
    FORLOC:  cpu time    0.0105: real time    0.0105
    FORNL :  cpu time    4.4822: real time    4.4883
    STRESS:  cpu time   12.7328: real time   12.7498
    FORCOR:  cpu time    0.0672: real time    0.0673
    FORHAR:  cpu time    0.0213: real time    0.0213
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.17564

 E6    (eV) :    -2.0597
 E8    (eV) :    -3.1159
 % E8        : 60.20
    FORVDW:  cpu time    0.0532: real time    0.0533

  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  306021.09942306021.09942************    -0.00000     0.00000    -0.00000
  Hartree308675.24433308675.24433************     0.00000    -0.00000     0.00000
  E(xc)    -663.64792  -663.64792  -665.31451    -0.00000     0.00000    -0.00000
  Local  ************************617666.05122    -0.00013     0.00000    -0.00000
  n-local  1360.38076  1369.25577  1381.55698   -25.96528     0.19881    -0.02329
  augment  -408.20022  -408.20006  -408.96589     0.00014    -0.00000     0.00000
  Kinetic  2334.33517  2385.00115  2319.79161   -73.43985    -0.57021    -1.94915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.71882    -4.71882    -4.53834    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.10711    42.10711    45.54431     0.00000     0.00000     0.00000
  in kB      75.66632    75.66632    81.84297     0.00000     0.00000     0.00000
  external pressure =       77.73 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
 -----------------------------------------------------------------------------------------------
   0.100E-06 -.470E-07 0.431E+04   0.757E-07 -.422E-07 -.431E+04   0.000E+00 -.677E-17 0.813E+00   0.103E-07 -.596E-08 -.471E-01
   0.121E-06 -.261E-07 0.299E+04   0.794E-07 -.443E-07 -.299E+04   0.694E-17 -.280E-16 -.117E+01   0.803E-08 -.464E-08 0.407E-01
   -.755E-06 0.405E-06 0.280E+04   -.151E-06 0.889E-07 -.281E+04   0.000E+00 0.239E-17 0.110E+01   0.880E-08 -.508E-08 -.423E-01
   -.740E-06 0.433E-06 0.148E+04   -.154E-06 0.904E-07 -.148E+04   0.000E+00 -.231E-18 -.114E+01   0.933E-08 -.539E-08 0.430E-01
   0.916E-06 -.597E-06 0.130E+04   0.818E-07 -.458E-07 -.130E+04   0.759E-18 0.282E-17 0.108E+01   0.893E-08 -.516E-08 -.444E-01
   0.938E-06 -.564E-06 -.198E+02   0.795E-07 -.443E-07 0.226E+02   0.000E+00 -.233E-18 -.115E+01   0.935E-08 -.540E-08 0.435E-01
   0.457E-07 -.984E-07 -.203E+03   0.737E-07 -.411E-07 0.200E+03   0.705E-18 0.201E-17 0.108E+01   0.942E-08 -.544E-08 -.478E-01
   0.908E-07 -.717E-07 -.152E+04   0.792E-07 -.442E-07 0.153E+04   0.347E-16 -.231E-18 -.114E+01   0.941E-08 -.543E-08 0.445E-01
   -.750E-06 0.378E-06 -.171E+04   -.151E-06 0.886E-07 0.170E+04   -.217E-18 0.282E-17 0.108E+01   0.915E-08 -.528E-08 -.470E-01
   -.749E-06 0.438E-06 -.302E+04   -.148E-06 0.872E-07 0.303E+04   0.173E-16 -.148E-18 -.731E+00   0.136E-07 -.784E-08 0.568E-01
   0.901E-06 -.594E-06 -.255E+04   0.765E-07 -.426E-07 0.255E+04   -.243E-16 0.709E-17 0.753E+00   0.114E-07 -.661E-08 -.551E-01
   0.937E-06 -.573E-06 -.387E+04   0.757E-07 -.422E-07 0.387E+04   -.104E-16 0.678E-17 -.807E+00   0.124E-07 -.716E-08 0.540E-01
   -.286E-05 0.161E-05 0.626E+04   -.152E-06 0.849E-07 -.626E+04   0.104E-16 0.576E-21 0.284E-02   -.961E-08 0.555E-08 -.109E-01
   0.285E-05 -.167E-05 0.368E+04   0.297E-06 -.175E-06 -.368E+04   -.104E-16 0.277E-16 -.311E-01   -.783E-08 0.452E-08 0.626E-03
   -.515E-07 0.115E-07 0.110E+04   -.153E-06 0.852E-07 -.110E+04   0.694E-17 -.518E-20 -.256E-01   -.802E-08 0.463E-08 0.726E-03
   -.286E-05 0.164E-05 -.148E+04   -.153E-06 0.855E-07 0.148E+04   0.694E-17 0.139E-16 -.281E-01   -.398E-08 0.230E-08 -.924E-03
   0.290E-05 -.166E-05 -.406E+04   0.297E-06 -.174E-06 0.406E+04   -.694E-17 0.693E-17 -.347E-01   -.124E-08 0.718E-09 0.147E-01
   -.278E-07 0.329E-07 -.550E+04   -.152E-06 0.849E-07 0.550E+04   0.347E-17 0.208E-16 0.820E-02   -.921E-08 0.532E-08 -.142E-02
 -----------------------------------------------------------------------------------------------
   0.100E-05 -.953E-06 0.303E+00   0.730E-13 -.272E-12 0.182E-11   0.359E-16 0.577E-16 -.329E+00   0.803E-07 -.463E-07 0.167E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.943047
      0.00000      0.00000      8.78745        -0.000000      0.000000      1.751702
      1.76964      1.02170     12.02179        -0.000000     -0.000000     -1.719185
      1.76964      1.02170     15.67418         0.000000      0.000000      1.750526
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.740740
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.736911
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.742379
      0.00000      0.00000     29.50328        -0.000000      0.000000      1.746945
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.763203
      1.76964      1.02170     36.41728         0.000000      0.000000      2.045341
     -0.00000      2.04340     42.66285        -0.000000     -0.000000     -2.059788
     -0.00000      2.04340     46.32253         0.000000      0.000000      1.963395
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.041327
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.002292
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000017
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.007568
     -0.00000      2.04340     34.59107        -0.000000     -0.000000     -0.031739
      0.00000      0.00000     44.49002        -0.000000      0.000000      0.051881
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.024111


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.61525754 eV

  energy  without entropy=     -107.61525753  energy(sigma->0) =     -107.61525753
 


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


    POTLOK:  cpu time    0.2553: real time    0.2555


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


     LOOP+:  cpu time  663.7829: real time  665.1328
    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   4.437
   11        1.510   2.854   0.074   4.437
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.536 111.167
 

 total amount of memory used by VASP MPI-rank0   113004. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4675. 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):      674.531
                            User time (sec):      653.139
                          System time (sec):       21.392
                         Elapsed time (sec):      676.535
  
                   Maximum memory used (kb):      236584.
                   Average memory used (kb):           0.
  
                          Minor page faults:        79727
                          Major page faults:            0
                 Voluntary context switches:          712
