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


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


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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.195     5.470    0.12E-04    0.19E-05    0.78E-08
   0      9    10.195     5.281    0.47E-04    0.29E-04    0.60E-07
   1      9    10.195     3.359    0.37E-04    0.30E-04    0.58E-07
   1      9    10.195     5.307    0.22E-03    0.98E-04    0.21E-06
   2      9    10.195     9.057    0.12E-03    0.41E-04    0.13E-06
   2      9    10.195     6.147    0.11E-03    0.44E-04    0.12E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_sv 10Jan2008 GW suitable   :
 energy of atom  2       EATOM=-1349.7602
 kinetic energy error for atom=    0.0157 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_d10             
  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  0.604-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.649-  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  0.626-  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_d10             

 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  0.60426416
   0.33333333  0.66666667  0.64879266
   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  0.62649593
 
 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 49.66285025
  -0.00000000  2.04339972 53.32252757
   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 51.49001938
 


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


 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   :       9914.53 KBytes
  max/ min on nodes  :       2519.44       2435.38


 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   113003. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4674. 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    0.0020: real time    0.0020


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


    POTLOK:  cpu time    0.0937: real time    0.0939
    SETDIJ:  cpu time    0.2016: real time    0.2083
     EDDAV:  cpu time   27.1430: real time   27.2015
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   27.4398: real time   27.5053

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) : 0.1233125E+04  (-0.6610287E+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  =    232580.73035752
  -Hartree energ DENC   =   -243075.72264909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935009
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00978381
  eigenvalues    EBANDS =      -867.39408407
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1233.12451271 eV

  energy without entropy =     1233.13429652  energy(sigma->0) =     1233.12940461


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




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


     EDDAV:  cpu time   27.5309: real time   27.5907
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   27.5325: real time   27.5924

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) :-0.1229865E+04  (-0.1199625E+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  =    232580.73035752
  -Hartree energ DENC   =   -243075.72264909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935009
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00165177
  eigenvalues    EBANDS =     -2097.26704506
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.25968377 eV

  energy without entropy =        3.26133554  energy(sigma->0) =        3.26050965


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




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


     EDDAV:  cpu time   26.4203: real time   26.4786
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.4211: real time   26.4794

 eigenvalue-minimisations  :  8424
 total energy-change (2. order) :-0.1063757E+03  (-0.1055282E+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  =    232580.73035752
  -Hartree energ DENC   =   -243075.72264909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935009
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.64437159
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.11599100 eV

  energy without entropy =     -103.11599100  energy(sigma->0) =     -103.11599100


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




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


     EDDAV:  cpu time   28.7797: real time   28.8436
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   28.7805: real time   28.8444

 eigenvalue-minimisations  :  9560
 total energy-change (2. order) :-0.4249665E+01  (-0.4230590E+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  =    232580.73035752
  -Hartree energ DENC   =   -243075.72264909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935009
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.89403620
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.36565561 eV

  energy without entropy =     -107.36565561  energy(sigma->0) =     -107.36565561


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




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


     EDDAV:  cpu time   29.7542: real time   29.8193
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.7156: real time    0.7171
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   30.4730: real time   30.5398

 eigenvalue-minimisations  :  9888
 total energy-change (2. order) :-0.1226314E+00  (-0.1224254E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8322929 magnetization 

 Broyden mixing:
  rms(total) = 0.23291E+01    rms(broyden)= 0.23291E+01
  rms(prec ) = 0.23332E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243075.72264909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935009
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.01666762
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48828703 eV

  energy without entropy =     -107.48828703  energy(sigma->0) =     -107.48828703


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




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


    POTLOK:  cpu time    0.0770: real time    0.0771
    SETDIJ:  cpu time    0.2318: real time    0.2322
     EDDAV:  cpu time   25.8963: real time   25.9544
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.6511: real time    0.6523
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   26.8605: real time   26.9204

 eigenvalue-minimisations  :  8328
 total energy-change (2. order) : 0.1858778E+01  (-0.1144935E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7738130 magnetization 

 Broyden mixing:
  rms(total) = 0.18665E+01    rms(broyden)= 0.18665E+01
  rms(prec ) = 0.18696E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4272
  4.4272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243111.64483981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33152276
  PAW double counting   =      9723.02893535    -9266.94493892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.84004592
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62950934 eV

  energy without entropy =     -105.62950934  energy(sigma->0) =     -105.62950934


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




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


    POTLOK:  cpu time    0.0884: real time    0.0886
    SETDIJ:  cpu time    0.2340: real time    0.2343
     EDDAV:  cpu time   25.2117: real time   25.2676
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6446: real time    0.6459
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   26.1834: real time   26.2410

 eigenvalue-minimisations  :  8096
 total energy-change (2. order) : 0.2920020E+01  (-0.1178379E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4581523 magnetization 

 Broyden mixing:
  rms(total) = 0.71778E+00    rms(broyden)= 0.71778E+00
  rms(prec ) = 0.71934E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9585
  1.3608  6.5561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243197.12378313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.06904659
  PAW double counting   =     10751.52947838   -10299.37932804
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2075.24476014
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.70948927 eV

  energy without entropy =     -102.70948915  energy(sigma->0) =     -102.70948921


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




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


    POTLOK:  cpu time    0.0899: real time    0.0901
    SETDIJ:  cpu time    0.2296: real time    0.2306
     EDDAV:  cpu time   27.0649: real time   27.1257
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.8408: real time    0.8424
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   28.2304: real time   28.2940

 eigenvalue-minimisations  :  8816
 total energy-change (2. order) : 0.3296786E-01  (-0.3289923E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2180005 magnetization 

 Broyden mixing:
  rms(total) = 0.49347E+00    rms(broyden)= 0.49346E+00
  rms(prec ) = 0.49478E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5211
  8.1275  1.2178  1.2178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243180.01101810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49266574
  PAW double counting   =     11408.13720615   -10957.80178131
  entropy T*S    EENTRO =        -0.00001125
  eigenvalues    EBANDS =     -2089.93343982
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67652141 eV

  energy without entropy =     -102.67651016  energy(sigma->0) =     -102.67651578


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




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


    POTLOK:  cpu time    0.0809: real time    0.0811
    SETDIJ:  cpu time    0.2155: real time    0.2157
     EDDAV:  cpu time   28.9572: real time   29.0213
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7127: real time    0.7142
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   29.9712: real time   30.0372

 eigenvalue-minimisations  :  9736
 total energy-change (2. order) :-0.1544796E+00  (-0.4630181E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0893140 magnetization 

 Broyden mixing:
  rms(total) = 0.35904E+00    rms(broyden)= 0.35904E+00
  rms(prec ) = 0.36092E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4500
  9.0971  1.0460  1.8284  1.8284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243173.39737403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.33047066
  PAW double counting   =     11850.92318052   -11401.27250613
  entropy T*S    EENTRO =        -0.00001268
  eigenvalues    EBANDS =     -2095.85461653
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83100101 eV

  energy without entropy =     -102.83098833  energy(sigma->0) =     -102.83099467


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




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


    POTLOK:  cpu time    0.0808: real time    0.0809
    SETDIJ:  cpu time    0.2103: real time    0.2105
     EDDAV:  cpu time   25.4741: real time   25.5288
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6734: real time    0.6747
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   26.4426: real time   26.4990

 eigenvalue-minimisations  :  8200
 total energy-change (2. order) : 0.1830700E+00  (-0.1735024E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1245454 magnetization 

 Broyden mixing:
  rms(total) = 0.24976E+00    rms(broyden)= 0.24976E+00
  rms(prec ) = 0.25112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6802
  9.8503  4.5478  2.0326  0.9852  0.9852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243160.47466375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.57034178
  PAW double counting   =     12185.50418146   -11735.36146502
  entropy T*S    EENTRO =        -0.00000056
  eigenvalues    EBANDS =     -2109.32618215
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.64793104 eV

  energy without entropy =     -102.64793048  energy(sigma->0) =     -102.64793076


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




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


    POTLOK:  cpu time    0.0849: real time    0.0851
    SETDIJ:  cpu time    0.2326: real time    0.2330
     EDDAV:  cpu time   25.1620: real time   25.2178
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6535: real time    0.6548
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   26.1373: real time   26.1950

 eigenvalue-minimisations  :  8096
 total energy-change (2. order) : 0.2142672E+00  (-0.8422148E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3250672 magnetization 

 Broyden mixing:
  rms(total) = 0.14587E+00    rms(broyden)= 0.14587E+00
  rms(prec ) = 0.14592E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1146
  9.8599  4.5434  2.0920  0.9752  0.9752  0.2420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243153.92549953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19134040
  PAW double counting   =     12478.16369824   -12026.53914576
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.76391441
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43366388 eV

  energy without entropy =     -102.43366388  energy(sigma->0) =     -102.43366388


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




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


    POTLOK:  cpu time    0.0826: real time    0.0828
    SETDIJ:  cpu time    0.2272: real time    0.2328
     EDDAV:  cpu time   27.2245: real time   27.2856
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6701: real time    0.6714
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   28.2085: real time   28.2765

 eigenvalue-minimisations  :  8960
 total energy-change (2. order) :-0.8825834E-02  (-0.8631515E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3375839 magnetization 

 Broyden mixing:
  rms(total) = 0.48386E-01    rms(broyden)= 0.48385E-01
  rms(prec ) = 0.48650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7069
  9.3602  4.6836  1.9966  0.9505  0.9505  0.5035  0.5035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243154.93839811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20332671
  PAW double counting   =     12484.73706858   -12033.09515158
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.78919249
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44248972 eV

  energy without entropy =     -102.44248971  energy(sigma->0) =     -102.44248971


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




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


    POTLOK:  cpu time    0.0834: real time    0.0836
    SETDIJ:  cpu time    0.2150: real time    0.2154
     EDDAV:  cpu time   26.2372: real time   26.2966
       DOS:  cpu time    0.0011: real time    0.0010
    CHARGE:  cpu time    0.6034: real time    0.6045
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   27.1441: real time   27.2052

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) : 0.4228244E-02  (-0.9441454E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3367549 magnetization 

 Broyden mixing:
  rms(total) = 0.69707E-01    rms(broyden)= 0.69707E-01
  rms(prec ) = 0.69746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6315
  9.3699  4.4318  2.2536  1.3982  1.3982  0.9172  0.9172  0.3656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243151.42390891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19174742
  PAW double counting   =     12420.81742037   -11969.15253575
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.31084177
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43826147 eV

  energy without entropy =     -102.43826147  energy(sigma->0) =     -102.43826147


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




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


    POTLOK:  cpu time    0.0813: real time    0.0814
    SETDIJ:  cpu time    0.2159: real time    0.2161
     EDDAV:  cpu time   26.8264: real time   26.8860
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5771: real time    0.5782
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   27.7063: real time   27.7674

 eigenvalue-minimisations  :  8704
 total energy-change (2. order) :-0.7081699E-04  (-0.2108919E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3255600 magnetization 

 Broyden mixing:
  rms(total) = 0.48704E-01    rms(broyden)= 0.48704E-01
  rms(prec ) = 0.48748E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9762
 10.0579  5.9168  4.3551  1.5889  1.5889  1.0859  0.9778  0.8352  0.3797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.19173025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18605801
  PAW double counting   =     12417.49528442   -11965.87398781
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.49381383
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43833229 eV

  energy without entropy =     -102.43833228  energy(sigma->0) =     -102.43833229


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




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


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.2173: real time    0.2175
     EDDAV:  cpu time   25.5171: real time   25.5742
       DOS:  cpu time    0.0009: real time    0.0010
    CHARGE:  cpu time    0.5900: real time    0.5911
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   26.4258: real time   26.4846

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.7134606E-03  (-0.5881473E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3259116 magnetization 

 Broyden mixing:
  rms(total) = 0.37764E-01    rms(broyden)= 0.37764E-01
  rms(prec ) = 0.37773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0161
  9.9179  7.7971  4.7222  1.8969  1.3276  1.3276  1.0368  0.8789  0.8789  0.3777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.40960337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25439349
  PAW double counting   =     12454.04138264   -12002.33957610
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.42407267
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43761883 eV

  energy without entropy =     -102.43761882  energy(sigma->0) =     -102.43761883


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




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


    POTLOK:  cpu time    0.0983: real time    0.0985
    SETDIJ:  cpu time    0.2158: real time    0.2161
     EDDAV:  cpu time   27.5666: real time   27.6280
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    1.0500: real time    1.0521
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   28.9377: real time   29.0016

 eigenvalue-minimisations  :  9104
 total energy-change (2. order) :-0.1714419E-03  (-0.1292750E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3163377 magnetization 

 Broyden mixing:
  rms(total) = 0.37371E-01    rms(broyden)= 0.37371E-01
  rms(prec ) = 0.37390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7893
  9.9590  7.7883  4.8037  1.8804  1.3207  1.3207  1.1125  0.8847  0.8847  0.3746
  0.3530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.49148216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25058054
  PAW double counting   =     12439.43657360   -11987.76172178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.31159766
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43779027 eV

  energy without entropy =     -102.43779027  energy(sigma->0) =     -102.43779027


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




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


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.2164: real time    0.2168
     EDDAV:  cpu time   25.8860: real time   25.9434
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6752: real time    0.6765
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   26.8807: real time   26.9400

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) : 0.5013790E-05  (-0.1176934E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3150399 magnetization 

 Broyden mixing:
  rms(total) = 0.36702E-01    rms(broyden)= 0.36702E-01
  rms(prec ) = 0.36720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6200
  9.8978  7.8013  4.7728  1.9226  1.3403  1.3403  1.0733  0.8810  0.8810  0.3777
  0.5762  0.5762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.56546542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24808462
  PAW double counting   =     12440.28721180   -11988.61999629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.22747714
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43778526 eV

  energy without entropy =     -102.43778525  energy(sigma->0) =     -102.43778526


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




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


    POTLOK:  cpu time    0.0952: real time    0.0954
    SETDIJ:  cpu time    0.2171: real time    0.2174
     EDDAV:  cpu time   24.1341: real time   24.1879
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.6750: real time    0.6764
    MIXING:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   25.1280: real time   25.1838

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.1051619E-04  (-0.2095698E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3155443 magnetization 

 Broyden mixing:
  rms(total) = 0.37664E-01    rms(broyden)= 0.37664E-01
  rms(prec ) = 0.37682E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8847
  9.6579  8.8647  4.9868  3.8625  2.0000  2.0000  1.1550  1.1550  1.0434  0.8797
  0.8797  0.3779  0.6392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.35507924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24820373
  PAW double counting   =     12440.90322444   -11989.23367861
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.44030225
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43777474 eV

  energy without entropy =     -102.43777474  energy(sigma->0) =     -102.43777474


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




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


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.2163: real time    0.2166
     EDDAV:  cpu time   25.2915: real time   25.3479
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.6754: real time    0.6767
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   26.2852: real time   26.3434

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.1938646E-03  (-0.3156777E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3191617 magnetization 

 Broyden mixing:
  rms(total) = 0.28593E-01    rms(broyden)= 0.28593E-01
  rms(prec ) = 0.28601E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8223
  9.8783  9.0489  5.2017  3.8831  2.4500  1.9807  1.1755  1.1755  1.1008  0.9044
  0.9044  0.3779  0.7154  0.7154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.02651954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24940355
  PAW double counting   =     12454.93813854   -12003.27063481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.76782580
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43758088 eV

  energy without entropy =     -102.43758087  energy(sigma->0) =     -102.43758088


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




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


    POTLOK:  cpu time    0.0953: real time    0.0956
    SETDIJ:  cpu time    0.2170: real time    0.2172
     EDDAV:  cpu time   24.4436: real time   24.4975
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.6787: real time    0.6802
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   25.4412: real time   25.4970

 eigenvalue-minimisations  :  7840
 total energy-change (2. order) : 0.1121495E-04  (-0.8973100E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3208799 magnetization 

 Broyden mixing:
  rms(total) = 0.26891E-01    rms(broyden)= 0.26891E-01
  rms(prec ) = 0.26896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6858
 10.2445  8.6132  5.4375  4.2065  2.0690  2.0690  1.1590  1.1590  1.1226  0.9169
  0.9169  0.7340  0.7340  0.3779  0.5277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.01041035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25013023
  PAW double counting   =     12458.89928088   -12007.23298576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.78344185
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43756966 eV

  energy without entropy =     -102.43756966  energy(sigma->0) =     -102.43756966


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




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


    POTLOK:  cpu time    0.0965: real time    0.0966
    SETDIJ:  cpu time    0.2229: real time    0.2240
     EDDAV:  cpu time   25.9304: real time   25.9873
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7213: real time    0.7228
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   26.9786: real time   27.0383

 eigenvalue-minimisations  :  8464
 total energy-change (2. order) : 0.8794195E-05  (-0.8351891E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3214949 magnetization 

 Broyden mixing:
  rms(total) = 0.25616E-01    rms(broyden)= 0.25616E-01
  rms(prec ) = 0.25621E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5674
 10.1921  8.4229  5.6968  4.3481  1.9781  1.9781  1.1676  1.0654  1.0654  0.9089
  0.9089  0.8264  0.8264  0.3779  0.6579  0.6579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.04427483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25067425
  PAW double counting   =     12461.53658343   -12009.86969485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.75070606
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43756087 eV

  energy without entropy =     -102.43756086  energy(sigma->0) =     -102.43756087


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




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


    POTLOK:  cpu time    0.0922: real time    0.0925
    SETDIJ:  cpu time    0.2324: real time    0.2327
     EDDAV:  cpu time   19.6692: real time   19.7121
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6424: real time    0.6438
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   20.6434: real time   20.6882

 eigenvalue-minimisations  :  5832
 total energy-change (2. order) : 0.3124773E-05  (-0.1727557E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3217722 magnetization 

 Broyden mixing:
  rms(total) = 0.25362E-01    rms(broyden)= 0.25362E-01
  rms(prec ) = 0.25366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6706
 10.2845  8.3462  6.0302  4.4227  2.7462  2.7462  1.6755  1.3581  1.3581  0.3779
  1.0424  1.0424  0.9235  0.9235  0.7718  0.6752  0.6752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.03980137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25026920
  PAW double counting   =     12462.23096855   -12010.56419492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.75465638
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43755774 eV

  energy without entropy =     -102.43755774  energy(sigma->0) =     -102.43755774


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




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


    POTLOK:  cpu time    0.0974: real time    0.0977
    SETDIJ:  cpu time    0.2172: real time    0.2175
     EDDAV:  cpu time   22.9682: real time   23.0198
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7232: real time    0.7247
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   24.0132: real time   24.0668

 eigenvalue-minimisations  :  7152
 total energy-change (2. order) : 0.1258613E-04  (-0.5074774E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3219576 magnetization 

 Broyden mixing:
  rms(total) = 0.22495E-01    rms(broyden)= 0.22495E-01
  rms(prec ) = 0.22498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7416
 10.4449  8.8743  6.6234  4.9059  3.4162  3.4162  1.5949  1.5949  1.1548  1.1548
  0.3779  0.9841  0.9841  0.9368  0.7993  0.7993  0.6437  0.6437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.21017382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24996825
  PAW double counting   =     12464.84919238   -12013.18262479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.58376436
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43754516 eV

  energy without entropy =     -102.43754515  energy(sigma->0) =     -102.43754516


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




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


    POTLOK:  cpu time    0.0920: real time    0.0922
    SETDIJ:  cpu time    0.2150: real time    0.2153
     EDDAV:  cpu time   24.6805: real time   24.7359
       DOS:  cpu time    0.0011: real time    0.0010
    CHARGE:  cpu time    0.6239: real time    0.6252
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   25.6193: real time   25.6765

 eigenvalue-minimisations  :  7976
 total energy-change (2. order) : 0.8185207E-05  (-0.7114163E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3223547 magnetization 

 Broyden mixing:
  rms(total) = 0.20093E-01    rms(broyden)= 0.20093E-01
  rms(prec ) = 0.20096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6263
 10.4525  9.0065  6.1707  4.6791  3.4219  3.4219  1.6979  1.6979  1.1196  1.1196
  1.0417  1.0417  0.3779  0.9364  0.8634  0.8634  0.6854  0.6854  0.6161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.26968227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25000671
  PAW double counting   =     12467.52960074   -12015.86214362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.52517571
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43753697 eV

  energy without entropy =     -102.43753697  energy(sigma->0) =     -102.43753697


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




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


    POTLOK:  cpu time    0.0975: real time    0.0977
    SETDIJ:  cpu time    0.2163: real time    0.2167
     EDDAV:  cpu time   16.5912: real time   16.6276
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   16.9060: real time   16.9429

 eigenvalue-minimisations  :  4560
 total energy-change (2. order) : 0.2339420E-06  (-0.7383526E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3223547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    232580.73035752
  -Hartree energ DENC   =   -243152.25973961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25009792
  PAW double counting   =     12467.68782982   -12016.02059672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.53498533
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43753674 eV

  energy without entropy =     -102.43753673  energy(sigma->0) =     -102.43753674


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8699       2 -94.8950       3 -94.8130       4 -94.7934       5 -94.7176
       6 -94.7003       7 -94.6257       8 -94.6095       9 -94.5339      10 -94.5021
      11 -94.6012      12 -94.5966      13 -68.1614      14 -68.0530      15 -67.9627
      16 -67.8704      17 -67.7825      18 -67.8928
 
 
 
 E-fermi :   3.4953     XC(G=0):  -5.5844     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4891      2.00000
      2     -59.3827      2.00000
      3     -59.2921      2.00000
      4     -59.2200      2.00000
      5     -59.2000      2.00000
      6     -59.1118      2.00000
      7     -28.4168      2.00000
      8     -28.3146      2.00000
      9     -28.2233      2.00000
     10     -28.1448      2.00000
     11     -28.1315      2.00000
     12     -28.0927      2.00000
     13     -28.0927      2.00000
     14     -28.0406      2.00000
     15     -27.9893      2.00000
     16     -27.9893      2.00000
     17     -27.8981      2.00000
     18     -27.8981      2.00000
     19     -27.8241      2.00000
     20     -27.8241      2.00000
     21     -27.8063      2.00000
     22     -27.8062      2.00000
     23     -27.7187      2.00000
     24     -27.7187      2.00000
     25     -13.3601      2.00000
     26     -13.2309      2.00000
     27     -13.1345      2.00000
     28     -13.0317      2.00000
     29     -12.9798      2.00000
     30     -12.8803      2.00000
     31     -12.5080      2.00000
     32     -12.3447      2.00000
     33     -12.2220      2.00000
     34     -12.1108      2.00000
     35     -12.1023      2.00000
     36     -11.9526      2.00000
     37      -5.0499      2.00000
     38      -4.8018      2.00000
     39      -4.4973      2.00000
     40      -4.2412      2.00000
     41      -4.1333      2.00000
     42      -3.7708      2.00000
     43      -2.3791      2.00000
     44      -1.8815      2.00000
     45      -1.3628      2.00000
     46      -1.3018      2.00000
     47      -0.7213      2.00000
     48      -0.2355      2.00000
     49      -0.1060      2.00000
     50      -0.1060      2.00000
     51      -0.0281      2.00000
     52      -0.0281      2.00000
     53       0.0649      2.00000
     54       0.0649      2.00000
     55       0.1556      2.00000
     56       0.1556      2.00000
     57       0.1907      2.00000
     58       0.1907      2.00000
     59       0.2615      2.00000
     60       0.2615      2.00000
     61       0.4616      2.00000
     62       0.4616      2.00000
     63       0.5446      2.00000
     64       0.5446      2.00000
     65       0.6370      2.00000
     66       0.6370      2.00000
     67       0.7298      2.00000
     68       0.7298      2.00000
     69       0.7631      2.00000
     70       0.7631      2.00000
     71       0.8408      2.00000
     72       0.8408      2.00000
     73       1.9887      2.00000
     74       2.2766      2.00000
     75       2.3943      2.00000
     76       2.5602      2.00000
     77       2.8066      2.00000
     78       3.0092      2.00000
     79       4.8070      0.00000
     80       4.8070      0.00000
     81       4.9080      0.00000
     82       4.9081      0.00000
     83       4.9256      0.00000
     84       4.9256      0.00000
     85       4.9999      0.00000
     86       5.0008      0.00000
     87       5.0358      0.00000
     88       5.0377      0.00000
     89       5.0949      0.00000
     90       5.0980      0.00000
     91       5.1289      0.00000
     92       5.1349      0.00000
     93       5.1377      0.00000
     94       5.1498      0.00000
     95       5.2184      0.00000
     96       5.2266      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4888      2.00000
      2     -59.3824      2.00000
      3     -59.2918      2.00000
      4     -59.2198      2.00000
      5     -59.1997      2.00000
      6     -59.1115      2.00000
      7     -28.4148      2.00000
      8     -28.3125      2.00000
      9     -28.2212      2.00000
     10     -28.1428      2.00000
     11     -28.1294      2.00000
     12     -28.1009      2.00000
     13     -28.0946      2.00000
     14     -28.0386      2.00000
     15     -27.9976      2.00000
     16     -27.9912      2.00000
     17     -27.9063      2.00000
     18     -27.8999      2.00000
     19     -27.8323      2.00000
     20     -27.8260      2.00000
     21     -27.8145      2.00000
     22     -27.8081      2.00000
     23     -27.7270      2.00000
     24     -27.7206      2.00000
     25     -13.3208      2.00000
     26     -13.1917      2.00000
     27     -13.0954      2.00000
     28     -12.9928      2.00000
     29     -12.9407      2.00000
     30     -12.8415      2.00000
     31     -12.4840      2.00000
     32     -12.3216      2.00000
     33     -12.1998      2.00000
     34     -12.0889      2.00000
     35     -12.0808      2.00000
     36     -11.9319      2.00000
     37      -5.0005      2.00000
     38      -4.7536      2.00000
     39      -4.4509      2.00000
     40      -4.1924      2.00000
     41      -4.0880      2.00000
     42      -3.7250      2.00000
     43      -2.3799      2.00000
     44      -1.8851      2.00000
     45      -1.3750      2.00000
     46      -1.3133      2.00000
     47      -0.7471      2.00000
     48      -0.3242      2.00000
     49      -0.2827      2.00000
     50      -0.2419      2.00000
     51      -0.1507      2.00000
     52      -0.1064      2.00000
     53      -0.0599      2.00000
     54      -0.0259      2.00000
     55      -0.0236      2.00000
     56       0.0480      2.00000
     57       0.0661      2.00000
     58       0.1569      2.00000
     59       0.1937      2.00000
     60       0.2644      2.00000
     61       0.2996      2.00000
     62       0.3789      2.00000
     63       0.3874      2.00000
     64       0.4645      2.00000
     65       0.4792      2.00000
     66       0.5566      2.00000
     67       0.5716      2.00000
     68       0.6021      2.00000
     69       0.6499      2.00000
     70       0.6816      2.00000
     71       0.6833      2.00000
     72       0.7613      2.00000
     73       2.0152      2.00000
     74       2.2928      2.00000
     75       2.4150      2.00000
     76       2.5585      2.00000
     77       2.7877      2.00000
     78       2.9817      2.00000
     79       4.6864      0.00000
     80       4.7937      0.00000
     81       4.8115      0.00000
     82       4.8922      0.00000
     83       4.9014      0.00000
     84       4.9114      0.00000
     85       4.9374      0.00000
     86       4.9919      0.00000
     87       4.9928      0.00000
     88       5.0044      0.00000
     89       5.0188      0.00000
     90       5.0681      0.00000
     91       5.0905      0.00000
     92       5.1007      0.00000
     93       5.1218      0.00000
     94       5.1561      0.00000
     95       5.1719      0.00000
     96       5.2118      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4879      2.00000
      2     -59.3816      2.00000
      3     -59.2909      2.00000
      4     -59.2189      2.00000
      5     -59.1988      2.00000
      6     -59.1106      2.00000
      7     -28.4088      2.00000
      8     -28.3065      2.00000
      9     -28.2152      2.00000
     10     -28.1368      2.00000
     11     -28.1242      2.00000
     12     -28.1234      2.00000
     13     -28.0997      2.00000
     14     -28.0326      2.00000
     15     -28.0210      2.00000
     16     -27.9964      2.00000
     17     -27.9297      2.00000
     18     -27.9051      2.00000
     19     -27.8555      2.00000
     20     -27.8378      2.00000
     21     -27.8311      2.00000
     22     -27.8133      2.00000
     23     -27.7503      2.00000
     24     -27.7257      2.00000
     25     -13.2048      2.00000
     26     -13.0764      2.00000
     27     -12.9805      2.00000
     28     -12.8786      2.00000
     29     -12.8255      2.00000
     30     -12.7277      2.00000
     31     -12.4132      2.00000
     32     -12.2535      2.00000
     33     -12.1347      2.00000
     34     -12.0243      2.00000
     35     -12.0178      2.00000
     36     -11.8711      2.00000
     37      -4.8559      2.00000
     38      -4.6129      2.00000
     39      -4.3160      2.00000
     40      -4.0501      2.00000
     41      -3.9571      2.00000
     42      -3.5932      2.00000
     43      -2.3862      2.00000
     44      -1.9020      2.00000
     45      -1.4192      2.00000
     46      -1.3596      2.00000
     47      -0.8889      2.00000
     48      -0.8454      2.00000
     49      -0.7917      2.00000
     50      -0.7037      2.00000
     51      -0.6107      2.00000
     52      -0.5732      2.00000
     53      -0.5005      2.00000
     54      -0.4655      2.00000
     55      -0.1170      2.00000
     56      -0.1147      2.00000
     57      -0.0255      2.00000
     58      -0.0127      2.00000
     59       0.0609      2.00000
     60       0.0810      2.00000
     61       0.1465      2.00000
     62       0.1698      2.00000
     63       0.1719      2.00000
     64       0.1767      2.00000
     65       0.1985      2.00000
     66       0.2492      2.00000
     67       0.2704      2.00000
     68       0.2714      2.00000
     69       0.3503      2.00000
     70       0.4422      2.00000
     71       0.4654      2.00000
     72       0.5505      2.00000
     73       2.0737      2.00000
     74       2.3180      2.00000
     75       2.4492      2.00000
     76       2.5248      2.00000
     77       2.6979      2.00000
     78       2.8651      2.00000
     79       4.3649      0.00000
     80       4.5397      0.00000
     81       4.5858      0.00000
     82       4.6507      0.00000
     83       4.7371      0.00000
     84       4.7710      0.00000
     85       4.8655      0.00000
     86       4.8869      0.00000
     87       4.8984      0.00000
     88       4.9815      0.00000
     89       5.0070      0.00000
     90       5.0792      0.00000
     91       5.0983      0.00000
     92       5.1018      0.00000
     93       5.1034      0.00000
     94       5.1827      0.00000
     95       5.2149      0.00000
     96       5.2540      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4866      2.00000
      2     -59.3802      2.00000
      3     -59.2896      2.00000
      4     -59.2176      2.00000
      5     -59.1975      2.00000
      6     -59.1093      2.00000
      7     -28.3997      2.00000
      8     -28.2973      2.00000
      9     -28.2061      2.00000
     10     -28.1595      2.00000
     11     -28.1277      2.00000
     12     -28.1142      2.00000
     13     -28.1075      2.00000
     14     -28.0564      2.00000
     15     -28.0234      2.00000
     16     -28.0041      2.00000
     17     -27.9651      2.00000
     18     -27.9129      2.00000
     19     -27.8908      2.00000
     20     -27.8733      2.00000
     21     -27.8388      2.00000
     22     -27.8210      2.00000
     23     -27.7857      2.00000
     24     -27.7335      2.00000
     25     -13.0192      2.00000
     26     -12.8921      2.00000
     27     -12.7970      2.00000
     28     -12.6963      2.00000
     29     -12.6414      2.00000
     30     -12.5465      2.00000
     31     -12.2995      2.00000
     32     -12.1448      2.00000
     33     -12.0308      2.00000
     34     -11.9212      2.00000
     35     -11.9172      2.00000
     36     -11.7742      2.00000
     37      -4.6280      2.00000
     38      -4.3920      2.00000
     39      -4.1065      2.00000
     40      -3.8273      2.00000
     41      -3.7568      2.00000
     42      -3.3937      2.00000
     43      -2.4157      2.00000
     44      -1.9631      2.00000
     45      -1.6203      2.00000
     46      -1.5354      2.00000
     47      -1.5330      2.00000
     48      -1.4869      2.00000
     49      -1.4123      2.00000
     50      -1.3367      2.00000
     51      -1.2943      2.00000
     52      -1.2168      2.00000
     53      -1.1394      2.00000
     54      -0.9275      2.00000
     55      -0.6405      2.00000
     56      -0.4983      2.00000
     57      -0.3823      2.00000
     58      -0.3579      2.00000
     59      -0.2741      2.00000
     60      -0.1940      2.00000
     61      -0.1305      2.00000
     62      -0.0894      2.00000
     63      -0.0785      2.00000
     64       0.0048      2.00000
     65       0.0123      2.00000
     66       0.0949      2.00000
     67       0.1072      2.00000
     68       0.1716      2.00000
     69       0.1978      2.00000
     70       0.1987      2.00000
     71       0.2693      2.00000
     72       0.2925      2.00000
     73       2.0985      2.00000
     74       2.2829      2.00000
     75       2.4048      2.00000
     76       2.4255      2.00000
     77       2.5152      2.00000
     78       2.6479      2.00000
     79       4.0448      0.00000
     80       4.2427      0.00000
     81       4.3072      0.00000
     82       4.3932      0.00000
     83       4.5771      0.00000
     84       4.7897      0.00000
     85       4.7967      0.00000
     86       4.9157      0.00000
     87       4.9377      0.00000
     88       5.0112      0.00000
     89       5.0924      0.00000
     90       5.1098      0.00000
     91       5.1177      0.00000
     92       5.1287      0.00000
     93       5.1812      0.00000
     94       5.2437      0.00000
     95       5.2610      0.00000
     96       5.3597      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4850      2.00000
      2     -59.3786      2.00000
      3     -59.2880      2.00000
      4     -59.2159      2.00000
      5     -59.1959      2.00000
      6     -59.1077      2.00000
      7     -28.3885      2.00000
      8     -28.2860      2.00000
      9     -28.2023      2.00000
     10     -28.1948      2.00000
     11     -28.1170      2.00000
     12     -28.1165      2.00000
     13     -28.1029      2.00000
     14     -28.0994      2.00000
     15     -28.0137      2.00000
     16     -28.0121      2.00000
     17     -28.0080      2.00000
     18     -27.9336      2.00000
     19     -27.9224      2.00000
     20     -27.9162      2.00000
     21     -27.8483      2.00000
     22     -27.8306      2.00000
     23     -27.8287      2.00000
     24     -27.7430      2.00000
     25     -12.7757      2.00000
     26     -12.6509      2.00000
     27     -12.5573      2.00000
     28     -12.4587      2.00000
     29     -12.4011      2.00000
     30     -12.3118      2.00000
     31     -12.1497      2.00000
     32     -12.0031      2.00000
     33     -11.8955      2.00000
     34     -11.7868      2.00000
     35     -11.7863      2.00000
     36     -11.6486      2.00000
     37      -4.3403      2.00000
     38      -4.1160      2.00000
     39      -3.8512      2.00000
     40      -3.5505      2.00000
     41      -3.5226      2.00000
     42      -3.1723      2.00000
     43      -2.5299      2.00000
     44      -2.3840      2.00000
     45      -2.3101      2.00000
     46      -2.2173      2.00000
     47      -2.1127      2.00000
     48      -2.0905      2.00000
     49      -2.0637      2.00000
     50      -1.9804      2.00000
     51      -1.8458      2.00000
     52      -1.8332      2.00000
     53      -1.7087      2.00000
     54      -1.5462      2.00000
     55      -1.1226      2.00000
     56      -0.9350      2.00000
     57      -0.7732      2.00000
     58      -0.7713      2.00000
     59      -0.5589      2.00000
     60      -0.4750      2.00000
     61      -0.3687      2.00000
     62      -0.3048      2.00000
     63      -0.2828      2.00000
     64      -0.1956      2.00000
     65      -0.1360      2.00000
     66      -0.1313      2.00000
     67      -0.0691      2.00000
     68      -0.0222      2.00000
     69       0.0647      2.00000
     70       0.1581      2.00000
     71       0.1742      2.00000
     72       0.2700      2.00000
     73       1.9885      2.00000
     74       2.1026      2.00000
     75       2.1957      2.00000
     76       2.2794      2.00000
     77       2.2886      2.00000
     78       2.3957      2.00000
     79       3.9172      0.00000
     80       4.1305      0.00000
     81       4.2559      0.00000
     82       4.3311      0.00000
     83       4.5694      0.00000
     84       4.8205      0.00000
     85       4.9212      0.00000
     86       5.0176      0.00000
     87       5.0377      0.00000
     88       5.1324      0.00000
     89       5.2110      0.00000
     90       5.2116      0.00000
     91       5.2298      0.00000
     92       5.2486      0.00000
     93       5.3122      0.00000
     94       5.3612      0.00000
     95       5.4033      0.00000
     96       5.5211      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3769      2.00000
      3     -59.2862      2.00000
      4     -59.2142      2.00000
      5     -59.1941      2.00000
      6     -59.1059      2.00000
      7     -28.3765      2.00000
      8     -28.2739      2.00000
      9     -28.2474      2.00000
     10     -28.1827      2.00000
     11     -28.1447      2.00000
     12     -28.1271      2.00000
     13     -28.1045      2.00000
     14     -28.0908      2.00000
     15     -28.0533      2.00000
     16     -28.0238      2.00000
     17     -28.0000      2.00000
     18     -27.9787      2.00000
     19     -27.9616      2.00000
     20     -27.9325      2.00000
     21     -27.8740      2.00000
     22     -27.8584      2.00000
     23     -27.8407      2.00000
     24     -27.7532      2.00000
     25     -12.4928      2.00000
     26     -12.3718      2.00000
     27     -12.2803      2.00000
     28     -12.1853      2.00000
     29     -12.1235      2.00000
     30     -12.0465      2.00000
     31     -11.9725      2.00000
     32     -11.8405      2.00000
     33     -11.7405      2.00000
     34     -11.6364      2.00000
     35     -11.6329      2.00000
     36     -11.5058      2.00000
     37      -4.0468      2.00000
     38      -3.8443      2.00000
     39      -3.6260      2.00000
     40      -3.3912      2.00000
     41      -3.2989      2.00000
     42      -3.1912      2.00000
     43      -3.0807      2.00000
     44      -2.9691      2.00000
     45      -2.8938      2.00000
     46      -2.8351      2.00000
     47      -2.7573      2.00000
     48      -2.7259      2.00000
     49      -2.5988      2.00000
     50      -2.4875      2.00000
     51      -2.3963      2.00000
     52      -2.3414      2.00000
     53      -2.2910      2.00000
     54      -2.1640      2.00000
     55      -1.4297      2.00000
     56      -1.1927      2.00000
     57      -0.9505      2.00000
     58      -0.9462      2.00000
     59      -0.7637      2.00000
     60      -0.6799      2.00000
     61      -0.6555      2.00000
     62      -0.5672      2.00000
     63      -0.4733      2.00000
     64      -0.4320      2.00000
     65      -0.4257      2.00000
     66      -0.3438      2.00000
     67      -0.1976      2.00000
     68      -0.0804      2.00000
     69       0.0130      2.00000
     70       0.1127      2.00000
     71       0.1329      2.00000
     72       0.2364      2.00000
     73       1.7663      2.00000
     74       1.8641      2.00000
     75       1.9574      2.00000
     76       2.0491      2.00000
     77       2.0571      2.00000
     78       2.1560      2.00000
     79       4.0481      0.00000
     80       4.2584      0.00000
     81       4.4334      0.00000
     82       4.4599      0.00000
     83       4.6843      0.00000
     84       4.9199      0.00000
     85       5.1111      0.00000
     86       5.1632      0.00000
     87       5.2735      0.00000
     88       5.3173      0.00000
     89       5.3460      0.00000
     90       5.3665      0.00000
     91       5.4308      0.00000
     92       5.4614      0.00000
     93       5.4823      0.00000
     94       5.5300      0.00000
     95       5.5878      0.00000
     96       5.6557      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4816      2.00000
      2     -59.3753      2.00000
      3     -59.2846      2.00000
      4     -59.2126      2.00000
      5     -59.1925      2.00000
      6     -59.1043      2.00000
      7     -28.3653      2.00000
      8     -28.2895      2.00000
      9     -28.2626      2.00000
     10     -28.1869      2.00000
     11     -28.1714      2.00000
     12     -28.1365      2.00000
     13     -28.0955      2.00000
     14     -28.0933      2.00000
     15     -28.0795      2.00000
     16     -28.0333      2.00000
     17     -28.0207      2.00000
     18     -28.0037      2.00000
     19     -27.9887      2.00000
     20     -27.9420      2.00000
     21     -27.9161      2.00000
     22     -27.8679      2.00000
     23     -27.8502      2.00000
     24     -27.7626      2.00000
     25     -12.1972      2.00000
     26     -12.0819      2.00000
     27     -11.9938      2.00000
     28     -11.9050      2.00000
     29     -11.8364      2.00000
     30     -11.8095      2.00000
     31     -11.7564      2.00000
     32     -11.6725      2.00000
     33     -11.5815      2.00000
     34     -11.4835      2.00000
     35     -11.4758      2.00000
     36     -11.3620      2.00000
     37      -4.0104      2.00000
     38      -3.9322      2.00000
     39      -3.8500      2.00000
     40      -3.7510      2.00000
     41      -3.6010      2.00000
     42      -3.5915      2.00000
     43      -3.4778      2.00000
     44      -3.3821      2.00000
     45      -3.2848      2.00000
     46      -3.1895      2.00000
     47      -3.1329      2.00000
     48      -2.9247      2.00000
     49      -2.8861      2.00000
     50      -2.8310      2.00000
     51      -2.8268      2.00000
     52      -2.7214      2.00000
     53      -2.6008      2.00000
     54      -2.4457      2.00000
     55      -1.5391      2.00000
     56      -1.2731      2.00000
     57      -1.0109      2.00000
     58      -1.0090      2.00000
     59      -1.0003      2.00000
     60      -0.8993      2.00000
     61      -0.8103      2.00000
     62      -0.7661      2.00000
     63      -0.7151      2.00000
     64      -0.6701      2.00000
     65      -0.5844      2.00000
     66      -0.5438      2.00000
     67      -0.2677      2.00000
     68      -0.1403      2.00000
     69      -0.0436      2.00000
     70       0.0596      2.00000
     71       0.0793      2.00000
     72       0.1907      2.00000
     73       1.5761      2.00000
     74       1.6737      2.00000
     75       1.7668      2.00000
     76       1.8583      2.00000
     77       1.8664      2.00000
     78       1.9649      2.00000
     79       4.3259      0.00000
     80       4.5127      0.00000
     81       4.6764      0.00000
     82       4.7198      0.00000
     83       4.8394      0.00000
     84       5.0317      0.00000
     85       5.1821      0.00000
     86       5.3705      0.00000
     87       5.4684      0.00000
     88       5.4897      0.00000
     89       5.5064      0.00000
     90       5.5930      0.00000
     91       5.6081      0.00000
     92       5.6995      0.00000
     93       5.7129      0.00000
     94       5.7915      0.00000
     95       5.8159      0.00000
     96       5.9112      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4803      2.00000
      2     -59.3739      2.00000
      3     -59.2833      2.00000
      4     -59.2113      2.00000
      5     -59.1912      2.00000
      6     -59.1030      2.00000
      7     -28.3560      2.00000
      8     -28.3233      2.00000
      9     -28.2533      2.00000
     10     -28.2209      2.00000
     11     -28.1621      2.00000
     12     -28.1442      2.00000
     13     -28.1294      2.00000
     14     -28.0841      2.00000
     15     -28.0703      2.00000
     16     -28.0545      2.00000
     17     -28.0410      2.00000
     18     -28.0377      2.00000
     19     -27.9794      2.00000
     20     -27.9501      2.00000
     21     -27.9497      2.00000
     22     -27.8756      2.00000
     23     -27.8579      2.00000
     24     -27.7703      2.00000
     25     -11.9264      2.00000
     26     -11.8191      2.00000
     27     -11.7364      2.00000
     28     -11.6681      2.00000
     29     -11.6214      2.00000
     30     -11.5775      2.00000
     31     -11.5542      2.00000
     32     -11.5013      2.00000
     33     -11.4355      2.00000
     34     -11.3481      2.00000
     35     -11.3369      2.00000
     36     -11.2372      2.00000
     37      -4.4845      2.00000
     38      -4.4011      2.00000
     39      -4.3134      2.00000
     40      -4.2181      2.00000
     41      -4.1212      2.00000
     42      -4.0709      2.00000
     43      -3.7564      2.00000
     44      -3.6781      2.00000
     45      -3.5921      2.00000
     46      -3.4957      2.00000
     47      -3.3396      2.00000
     48      -3.2937      2.00000
     49      -3.0873      2.00000
     50      -2.8927      2.00000
     51      -2.7206      2.00000
     52      -2.6101      2.00000
     53      -2.5389      2.00000
     54      -2.3199      2.00000
     55      -1.5401      2.00000
     56      -1.2829      2.00000
     57      -1.1935      2.00000
     58      -1.0828      2.00000
     59      -1.0471      2.00000
     60      -1.0056      2.00000
     61      -0.9934      2.00000
     62      -0.8976      2.00000
     63      -0.8536      2.00000
     64      -0.8397      2.00000
     65      -0.7663      2.00000
     66      -0.6410      2.00000
     67      -0.3315      2.00000
     68      -0.1974      2.00000
     69      -0.0974      2.00000
     70       0.0086      2.00000
     71       0.0268      2.00000
     72       0.1447      2.00000
     73       1.4734      2.00000
     74       1.5722      2.00000
     75       1.6653      2.00000
     76       1.7571      2.00000
     77       1.7659      2.00000
     78       1.8655      2.00000
     79       4.5445      0.00000
     80       4.6922      0.00000
     81       4.8062      0.00000
     82       4.9308      0.00000
     83       4.9520      0.00000
     84       5.1417      0.00000
     85       5.2082      0.00000
     86       5.4127      0.00000
     87       5.5167      0.00000
     88       5.5312      0.00000
     89       5.6216      0.00000
     90       5.7344      0.00000
     91       5.8949      0.00000
     92       5.9877      0.00000
     93       6.0763      0.00000
     94       6.1625      0.00000
     95       6.2010      0.00000
     96       6.2542      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4794      2.00000
      2     -59.3731      2.00000
      3     -59.2824      2.00000
      4     -59.2104      2.00000
      5     -59.1903      2.00000
      6     -59.1021      2.00000
      7     -28.3500      2.00000
      8     -28.3452      2.00000
      9     -28.2472      2.00000
     10     -28.2429      2.00000
     11     -28.1561      2.00000
     12     -28.1514      2.00000
     13     -28.1493      2.00000
     14     -28.0781      2.00000
     15     -28.0764      2.00000
     16     -28.0642      2.00000
     17     -28.0597      2.00000
     18     -28.0461      2.00000
     19     -27.9734      2.00000
     20     -27.9721      2.00000
     21     -27.9548      2.00000
     22     -27.8806      2.00000
     23     -27.8629      2.00000
     24     -27.7754      2.00000
     25     -11.7287      2.00000
     26     -11.6303      2.00000
     27     -11.5630      2.00000
     28     -11.5233      2.00000
     29     -11.4695      2.00000
     30     -11.4322      2.00000
     31     -11.3928      2.00000
     32     -11.3722      2.00000
     33     -11.3138      2.00000
     34     -11.2507      2.00000
     35     -11.2401      2.00000
     36     -11.1520      2.00000
     37      -4.8374      2.00000
     38      -4.7485      2.00000
     39      -4.6610      2.00000
     40      -4.5655      2.00000
     41      -4.4777      2.00000
     42      -4.4203      2.00000
     43      -4.0285      2.00000
     44      -3.9391      2.00000
     45      -3.8523      2.00000
     46      -3.7514      2.00000
     47      -3.6362      2.00000
     48      -3.5738      2.00000
     49      -2.9109      2.00000
     50      -2.7471      2.00000
     51      -2.6063      2.00000
     52      -2.4552      2.00000
     53      -2.4482      2.00000
     54      -2.2363      2.00000
     55      -1.5094      2.00000
     56      -1.3075      2.00000
     57      -1.2749      2.00000
     58      -1.1962      2.00000
     59      -1.1067      2.00000
     60      -1.0717      2.00000
     61      -1.0106      2.00000
     62      -0.9990      2.00000
     63      -0.9671      2.00000
     64      -0.8958      2.00000
     65      -0.8789      2.00000
     66      -0.7121      2.00000
     67      -0.3759      2.00000
     68      -0.2380      2.00000
     69      -0.1358      2.00000
     70      -0.0280      2.00000
     71      -0.0110      2.00000
     72       0.1109      2.00000
     73       1.4483      2.00000
     74       1.5433      2.00000
     75       1.6365      2.00000
     76       1.7284      2.00000
     77       1.7451      2.00000
     78       1.8405      2.00000
     79       4.5401      0.00000
     80       4.6840      0.00000
     81       4.7993      0.00000
     82       4.9320      0.00000
     83       5.0153      0.00000
     84       5.2031      0.00000
     85       5.2145      0.00000
     86       5.4943      0.00000
     87       5.5360      0.00000
     88       5.5820      0.00000
     89       5.6768      0.00000
     90       5.7939      0.00000
     91       6.1989      0.00000
     92       6.2886      0.00000
     93       6.3059      0.00000
     94       6.3944      0.00000
     95       6.4914      0.00000
     96       6.5370      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4791      2.00000
      2     -59.3728      2.00000
      3     -59.2821      2.00000
      4     -59.2101      2.00000
      5     -59.1900      2.00000
      6     -59.1018      2.00000
      7     -28.3529      2.00000
      8     -28.3480      2.00000
      9     -28.2506      2.00000
     10     -28.2452      2.00000
     11     -28.1591      2.00000
     12     -28.1540      2.00000
     13     -28.1510      2.00000
     14     -28.0841      2.00000
     15     -28.0760      2.00000
     16     -28.0673      2.00000
     17     -28.0621      2.00000
     18     -28.0478      2.00000
     19     -27.9797      2.00000
     20     -27.9713      2.00000
     21     -27.9565      2.00000
     22     -27.8824      2.00000
     23     -27.8647      2.00000
     24     -27.7772      2.00000
     25     -11.6543      2.00000
     26     -11.5607      2.00000
     27     -11.5090      2.00000
     28     -11.4658      2.00000
     29     -11.4254      2.00000
     30     -11.3750      2.00000
     31     -11.3313      2.00000
     32     -11.3252      2.00000
     33     -11.2658      2.00000
     34     -11.2126      2.00000
     35     -11.2052      2.00000
     36     -11.1215      2.00000
     37      -4.9618      2.00000
     38      -4.8731      2.00000
     39      -4.7855      2.00000
     40      -4.6901      2.00000
     41      -4.6040      2.00000
     42      -4.5457      2.00000
     43      -4.1275      2.00000
     44      -4.0354      2.00000
     45      -3.9478      2.00000
     46      -3.8459      2.00000
     47      -3.7392      2.00000
     48      -3.6734      2.00000
     49      -2.8325      2.00000
     50      -2.6834      2.00000
     51      -2.5594      2.00000
     52      -2.4178      2.00000
     53      -2.4017      2.00000
     54      -2.2117      2.00000
     55      -1.4927      2.00000
     56      -1.3461      2.00000
     57      -1.2697      2.00000
     58      -1.2346      2.00000
     59      -1.1450      2.00000
     60      -1.0814      2.00000
     61      -1.0488      2.00000
     62      -1.0054      2.00000
     63      -0.9952      2.00000
     64      -0.9181      2.00000
     65      -0.9170      2.00000
     66      -0.7390      2.00000
     67      -0.3918      2.00000
     68      -0.2527      2.00000
     69      -0.1496      2.00000
     70      -0.0412      2.00000
     71      -0.0247      2.00000
     72       0.0985      2.00000
     73       1.4521      2.00000
     74       1.5415      2.00000
     75       1.6349      2.00000
     76       1.7263      2.00000
     77       1.7492      2.00000
     78       1.8396      2.00000
     79       4.4977      0.00000
     80       4.6523      0.00000
     81       4.7753      0.00000
     82       4.9103      0.00000
     83       5.0048      0.00000
     84       5.2009      0.00000
     85       5.2158      0.00000
     86       5.5290      0.00000
     87       5.5391      0.00000
     88       5.6207      0.00000
     89       5.7143      0.00000
     90       5.8279      0.00000
     91       6.2455      0.00000
     92       6.3892      0.00000
     93       6.4109      0.00000
     94       6.4913      0.00000
     95       6.6036      0.00000
     96       6.6515      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4882      2.00000
      2     -59.3819      2.00000
      3     -59.2912      2.00000
      4     -59.2192      2.00000
      5     -59.1991      2.00000
      6     -59.1109      2.00000
      7     -28.4108      2.00000
      8     -28.3085      2.00000
      9     -28.2172      2.00000
     10     -28.1388      2.00000
     11     -28.1254      2.00000
     12     -28.1164      2.00000
     13     -28.0981      2.00000
     14     -28.0345      2.00000
     15     -28.0132      2.00000
     16     -27.9948      2.00000
     17     -27.9219      2.00000
     18     -27.9035      2.00000
     19     -27.8478      2.00000
     20     -27.8301      2.00000
     21     -27.8295      2.00000
     22     -27.8117      2.00000
     23     -27.7425      2.00000
     24     -27.7242      2.00000
     25     -13.2431      2.00000
     26     -13.1145      2.00000
     27     -13.0184      2.00000
     28     -12.9163      2.00000
     29     -12.8635      2.00000
     30     -12.7652      2.00000
     31     -12.4366      2.00000
     32     -12.2760      2.00000
     33     -12.1562      2.00000
     34     -12.0456      2.00000
     35     -12.0386      2.00000
     36     -11.8911      2.00000
     37      -4.9034      2.00000
     38      -4.6591      2.00000
     39      -4.3602      2.00000
     40      -4.0968      2.00000
     41      -3.9998      2.00000
     42      -3.6361      2.00000
     43      -2.3831      2.00000
     44      -1.8947      2.00000
     45      -1.4022      2.00000
     46      -1.3408      2.00000
     47      -0.8090      2.00000
     48      -0.6980      2.00000
     49      -0.6189      2.00000
     50      -0.5277      2.00000
     51      -0.4362      2.00000
     52      -0.3968      2.00000
     53      -0.3863      2.00000
     54      -0.3256      2.00000
     55      -0.1156      2.00000
     56      -0.0404      2.00000
     57       0.0069      2.00000
     58       0.0582      2.00000
     59       0.0949      2.00000
     60       0.1469      2.00000
     61       0.1878      2.00000
     62       0.1896      2.00000
     63       0.2454      2.00000
     64       0.2478      2.00000
     65       0.2930      2.00000
     66       0.3056      2.00000
     67       0.3301      2.00000
     68       0.3856      2.00000
     69       0.4234      2.00000
     70       0.5151      2.00000
     71       0.5359      2.00000
     72       0.6172      2.00000
     73       2.0592      2.00000
     74       2.3151      2.00000
     75       2.4438      2.00000
     76       2.5423      2.00000
     77       2.7342      2.00000
     78       2.9101      2.00000
     79       4.4646      0.00000
     80       4.6244      0.00000
     81       4.6869      0.00000
     82       4.7249      0.00000
     83       4.7771      0.00000
     84       4.8013      0.00000
     85       4.8592      0.00000
     86       4.8945      0.00000
     87       4.9301      0.00000
     88       4.9584      0.00000
     89       5.0233      0.00000
     90       5.0510      0.00000
     91       5.0926      0.00000
     92       5.1147      0.00000
     93       5.1178      0.00000
     94       5.1511      0.00000
     95       5.2085      0.00000
     96       5.2383      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4871      2.00000
      2     -59.3808      2.00000
      3     -59.2901      2.00000
      4     -59.2181      2.00000
      5     -59.1980      2.00000
      6     -59.1098      2.00000
      7     -28.4033      2.00000
      8     -28.3009      2.00000
      9     -28.2096      2.00000
     10     -28.1452      2.00000
     11     -28.1312      2.00000
     12     -28.1178      2.00000
     13     -28.1051      2.00000
     14     -28.0421      2.00000
     15     -28.0269      2.00000
     16     -28.0018      2.00000
     17     -27.9507      2.00000
     18     -27.9105      2.00000
     19     -27.8766      2.00000
     20     -27.8589      2.00000
     21     -27.8365      2.00000
     22     -27.8187      2.00000
     23     -27.7714      2.00000
     24     -27.7312      2.00000
     25     -13.0922      2.00000
     26     -12.9646      2.00000
     27     -12.8691      2.00000
     28     -12.7679      2.00000
     29     -12.7138      2.00000
     30     -12.6177      2.00000
     31     -12.3443      2.00000
     32     -12.1875      2.00000
     33     -12.0716      2.00000
     34     -11.9617      2.00000
     35     -11.9567      2.00000
     36     -11.8122      2.00000
     37      -4.7168      2.00000
     38      -4.4778      2.00000
     39      -4.1874      2.00000
     40      -3.9137      2.00000
     41      -3.8335      2.00000
     42      -3.4694      2.00000
     43      -2.3977      2.00000
     44      -1.9274      2.00000
     45      -1.4734      2.00000
     46      -1.4287      2.00000
     47      -1.3153      2.00000
     48      -1.2305      2.00000
     49      -1.1410      2.00000
     50      -1.0624      2.00000
     51      -1.0100      2.00000
     52      -0.9611      2.00000
     53      -0.9376      2.00000
     54      -0.6955      2.00000
     55      -0.4729      2.00000
     56      -0.3746      2.00000
     57      -0.2760      2.00000
     58      -0.1881      2.00000
     59      -0.1849      2.00000
     60      -0.1461      2.00000
     61      -0.0958      2.00000
     62      -0.0583      2.00000
     63       0.0100      2.00000
     64       0.0365      2.00000
     65       0.1003      2.00000
     66       0.1273      2.00000
     67       0.1660      2.00000
     68       0.1964      2.00000
     69       0.2392      2.00000
     70       0.2906      2.00000
     71       0.2939      2.00000
     72       0.3809      2.00000
     73       2.1124      2.00000
     74       2.3225      2.00000
     75       2.4591      2.00000
     76       2.4751      2.00000
     77       2.6043      2.00000
     78       2.7498      2.00000
     79       4.1435      0.00000
     80       4.3327      0.00000
     81       4.3864      0.00000
     82       4.4590      0.00000
     83       4.5913      0.00000
     84       4.7567      0.00000
     85       4.7679      0.00000
     86       4.8561      0.00000
     87       4.9481      0.00000
     88       4.9958      0.00000
     89       5.0457      0.00000
     90       5.0843      0.00000
     91       5.0922      0.00000
     92       5.1007      0.00000
     93       5.1470      0.00000
     94       5.1745      0.00000
     95       5.2259      0.00000
     96       5.3143      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3793      2.00000
      3     -59.2886      2.00000
      4     -59.2166      2.00000
      5     -59.1965      2.00000
      6     -59.1083      2.00000
      7     -28.3931      2.00000
      8     -28.2906      2.00000
      9     -28.1994      2.00000
     10     -28.1835      2.00000
     11     -28.1211      2.00000
     12     -28.1144      2.00000
     13     -28.1075      2.00000
     14     -28.0806      2.00000
     15     -28.0167      2.00000
     16     -28.0111      2.00000
     17     -27.9892      2.00000
     18     -27.9199      2.00000
     19     -27.9149      2.00000
     20     -27.8974      2.00000
     21     -27.8458      2.00000
     22     -27.8280      2.00000
     23     -27.8099      2.00000
     24     -27.7405      2.00000
     25     -12.8774      2.00000
     26     -12.7516      2.00000
     27     -12.6573      2.00000
     28     -12.5577      2.00000
     29     -12.5013      2.00000
     30     -12.4094      2.00000
     31     -12.2124      2.00000
     32     -12.0621      2.00000
     33     -11.9518      2.00000
     34     -11.8427      2.00000
     35     -11.8407      2.00000
     36     -11.7007      2.00000
     37      -4.4571      2.00000
     38      -4.2273      2.00000
     39      -3.9523      2.00000
     40      -3.6614      2.00000
     41      -3.6123      2.00000
     42      -3.2524      2.00000
     43      -2.4532      2.00000
     44      -2.0778      2.00000
     45      -2.0330      2.00000
     46      -1.9327      2.00000
     47      -1.8638      2.00000
     48      -1.7854      2.00000
     49      -1.7324      2.00000
     50      -1.6572      2.00000
     51      -1.6571      2.00000
     52      -1.6158      2.00000
     53      -1.4236      2.00000
     54      -1.2465      2.00000
     55      -0.9792      2.00000
     56      -0.8318      2.00000
     57      -0.7091      2.00000
     58      -0.6907      2.00000
     59      -0.6020      2.00000
     60      -0.4398      2.00000
     61      -0.3065      2.00000
     62      -0.2194      2.00000
     63      -0.1752      2.00000
     64      -0.1114      2.00000
     65      -0.0771      2.00000
     66      -0.0220      2.00000
     67      -0.0004      2.00000
     68       0.0133      2.00000
     69       0.0743      2.00000
     70       0.1159      2.00000
     71       0.1399      2.00000
     72       0.2055      2.00000
     73       2.0958      2.00000
     74       2.2333      2.00000
     75       2.3281      2.00000
     76       2.3944      2.00000
     77       2.4239      2.00000
     78       2.5362      2.00000
     79       3.9024      0.00000
     80       4.1101      0.00000
     81       4.2131      0.00000
     82       4.2901      0.00000
     83       4.4964      0.00000
     84       4.7053      0.00000
     85       4.8412      0.00000
     86       4.9241      0.00000
     87       5.0174      0.00000
     88       5.0946      0.00000
     89       5.1492      0.00000
     90       5.1617      0.00000
     91       5.1687      0.00000
     92       5.2050      0.00000
     93       5.2401      0.00000
     94       5.2800      0.00000
     95       5.3630      0.00000
     96       5.4638      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4839      2.00000
      2     -59.3776      2.00000
      3     -59.2869      2.00000
      4     -59.2149      2.00000
      5     -59.1948      2.00000
      6     -59.1066      2.00000
      7     -28.3815      2.00000
      8     -28.2790      2.00000
      9     -28.2267      2.00000
     10     -28.1877      2.00000
     11     -28.1250      2.00000
     12     -28.1239      2.00000
     13     -28.1095      2.00000
     14     -28.0959      2.00000
     15     -28.0326      2.00000
     16     -28.0218      2.00000
     17     -28.0050      2.00000
     18     -27.9580      2.00000
     19     -27.9408      2.00000
     20     -27.9305      2.00000
     21     -27.8564      2.00000
     22     -27.8532      2.00000
     23     -27.8387      2.00000
     24     -27.7511      2.00000
     25     -12.6136      2.00000
     26     -12.4908      2.00000
     27     -12.3983      2.00000
     28     -12.3016      2.00000
     29     -12.2417      2.00000
     30     -12.1581      2.00000
     31     -12.0489      2.00000
     32     -11.9094      2.00000
     33     -11.8061      2.00000
     34     -11.6998      2.00000
     35     -11.6980      2.00000
     36     -11.5660      2.00000
     37      -4.1581      2.00000
     38      -3.9435      2.00000
     39      -3.6971      2.00000
     40      -3.3934      2.00000
     41      -3.3780      2.00000
     42      -3.0800      2.00000
     43      -2.7927      2.00000
     44      -2.6909      2.00000
     45      -2.6389      2.00000
     46      -2.5705      2.00000
     47      -2.4854      2.00000
     48      -2.4599      2.00000
     49      -2.3794      2.00000
     50      -2.2629      2.00000
     51      -2.1319      2.00000
     52      -2.0692      2.00000
     53      -2.0128      2.00000
     54      -1.8711      2.00000
     55      -1.3786      2.00000
     56      -1.1797      2.00000
     57      -1.0037      2.00000
     58      -0.9843      2.00000
     59      -0.8294      2.00000
     60      -0.6504      2.00000
     61      -0.5774      2.00000
     62      -0.4720      2.00000
     63      -0.3811      2.00000
     64      -0.2895      2.00000
     65      -0.2846      2.00000
     66      -0.2610      2.00000
     67      -0.1978      2.00000
     68      -0.1585      2.00000
     69      -0.0677      2.00000
     70       0.0259      2.00000
     71       0.0355      2.00000
     72       0.1332      2.00000
     73       1.9437      2.00000
     74       2.0392      2.00000
     75       2.1327      2.00000
     76       2.2243      2.00000
     77       2.2312      2.00000
     78       2.3284      2.00000
     79       3.8876      0.00000
     80       4.1039      0.00000
     81       4.2647      0.00000
     82       4.3119      0.00000
     83       4.5412      0.00000
     84       4.7675      0.00000
     85       4.9960      0.00000
     86       5.0866      0.00000
     87       5.1845      0.00000
     88       5.2531      0.00000
     89       5.2828      0.00000
     90       5.3332      0.00000
     91       5.3576      0.00000
     92       5.3797      0.00000
     93       5.4222      0.00000
     94       5.4607      0.00000
     95       5.5497      0.00000
     96       5.6495      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4823      2.00000
      2     -59.3759      2.00000
      3     -59.2853      2.00000
      4     -59.2133      2.00000
      5     -59.1932      2.00000
      6     -59.1050      2.00000
      7     -28.3698      2.00000
      8     -28.2695      2.00000
      9     -28.2672      2.00000
     10     -28.1760      2.00000
     11     -28.1669      2.00000
     12     -28.1356      2.00000
     13     -28.0979      2.00000
     14     -28.0841      2.00000
     15     -28.0754      2.00000
     16     -28.0324      2.00000
     17     -28.0008      2.00000
     18     -27.9933      2.00000
     19     -27.9837      2.00000
     20     -27.9411      2.00000
     21     -27.8961      2.00000
     22     -27.8670      2.00000
     23     -27.8493      2.00000
     24     -27.7617      2.00000
     25     -12.3230      2.00000
     26     -12.2049      2.00000
     27     -12.1151      2.00000
     28     -12.0232      2.00000
     29     -11.9580      2.00000
     30     -11.9006      2.00000
     31     -11.8558      2.00000
     32     -11.7435      2.00000
     33     -11.6482      2.00000
     34     -11.5474      2.00000
     35     -11.5415      2.00000
     36     -11.4218      2.00000
     37      -3.9273      2.00000
     38      -3.7535      2.00000
     39      -3.6327      2.00000
     40      -3.5352      2.00000
     41      -3.3544      2.00000
     42      -3.3280      2.00000
     43      -3.3280      2.00000
     44      -3.2165      2.00000
     45      -3.1311      2.00000
     46      -3.0078      2.00000
     47      -2.9971      2.00000
     48      -2.9012      2.00000
     49      -2.7300      2.00000
     50      -2.6529      2.00000
     51      -2.6139      2.00000
     52      -2.5993      2.00000
     53      -2.5004      2.00000
     54      -2.4037      2.00000
     55      -1.5748      2.00000
     56      -1.3347      2.00000
     57      -1.1331      2.00000
     58      -1.0875      2.00000
     59      -0.9939      2.00000
     60      -0.8333      2.00000
     61      -0.8192      2.00000
     62      -0.7089      2.00000
     63      -0.6083      2.00000
     64      -0.5467      2.00000
     65      -0.5047      2.00000
     66      -0.4062      2.00000
     67      -0.3883      2.00000
     68      -0.2685      2.00000
     69      -0.1738      2.00000
     70      -0.0743      2.00000
     71      -0.0626      2.00000
     72       0.0454      2.00000
     73       1.7575      2.00000
     74       1.8519      2.00000
     75       1.9452      2.00000
     76       2.0367      2.00000
     77       2.0479      2.00000
     78       2.1432      2.00000
     79       4.0947      0.00000
     80       4.2986      0.00000
     81       4.4917      0.00000
     82       4.4980      0.00000
     83       4.6982      0.00000
     84       4.9136      0.00000
     85       5.1400      0.00000
     86       5.3102      0.00000
     87       5.4036      0.00000
     88       5.4258      0.00000
     89       5.4797      0.00000
     90       5.5228      0.00000
     91       5.5843      0.00000
     92       5.6272      0.00000
     93       5.6897      0.00000
     94       5.7083      0.00000
     95       5.7782      0.00000
     96       5.8583      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4808      2.00000
      2     -59.3744      2.00000
      3     -59.2838      2.00000
      4     -59.2118      2.00000
      5     -59.1917      2.00000
      6     -59.1035      2.00000
      7     -28.3596      2.00000
      8     -28.3068      2.00000
      9     -28.2569      2.00000
     10     -28.2043      2.00000
     11     -28.1657      2.00000
     12     -28.1449      2.00000
     13     -28.1128      2.00000
     14     -28.0877      2.00000
     15     -28.0738      2.00000
     16     -28.0417      2.00000
     17     -28.0380      2.00000
     18     -28.0211      2.00000
     19     -27.9830      2.00000
     20     -27.9504      2.00000
     21     -27.9335      2.00000
     22     -27.8763      2.00000
     23     -27.8586      2.00000
     24     -27.7710      2.00000
     25     -12.0372      2.00000
     26     -11.9260      2.00000
     27     -11.8405      2.00000
     28     -11.7595      2.00000
     29     -11.7009      2.00000
     30     -11.6825      2.00000
     31     -11.6283      2.00000
     32     -11.5758      2.00000
     33     -11.4950      2.00000
     34     -11.4018      2.00000
     35     -11.3921      2.00000
     36     -11.2862      2.00000
     37      -4.2177      2.00000
     38      -4.1472      2.00000
     39      -4.0572      2.00000
     40      -3.9629      2.00000
     41      -3.8513      2.00000
     42      -3.8135      2.00000
     43      -3.5787      2.00000
     44      -3.5149      2.00000
     45      -3.4190      2.00000
     46      -3.3300      2.00000
     47      -3.1589      2.00000
     48      -3.1193      2.00000
     49      -3.0805      2.00000
     50      -2.9170      2.00000
     51      -2.7500      2.00000
     52      -2.7040      2.00000
     53      -2.5823      2.00000
     54      -2.3745      2.00000
     55      -1.6135      2.00000
     56      -1.3759      2.00000
     57      -1.2385      2.00000
     58      -1.1189      2.00000
     59      -1.1183      2.00000
     60      -1.0275      2.00000
     61      -0.9681      2.00000
     62      -0.8989      2.00000
     63      -0.7882      2.00000
     64      -0.7510      2.00000
     65      -0.6955      2.00000
     66      -0.5631      2.00000
     67      -0.5010      2.00000
     68      -0.3703      2.00000
     69      -0.2716      2.00000
     70      -0.1680      2.00000
     71      -0.1577      2.00000
     72      -0.0398      2.00000
     73       1.6354      2.00000
     74       1.7318      2.00000
     75       1.8249      2.00000
     76       1.9163      2.00000
     77       1.9257      2.00000
     78       2.0230      2.00000
     79       4.3955      0.00000
     80       4.5740      0.00000
     81       4.7294      0.00000
     82       4.8025      0.00000
     83       4.8860      0.00000
     84       5.0780      0.00000
     85       5.2331      0.00000
     86       5.4085      0.00000
     87       5.5324      0.00000
     88       5.5495      0.00000
     89       5.6425      0.00000
     90       5.7706      0.00000
     91       5.7819      0.00000
     92       5.8781      0.00000
     93       5.9596      0.00000
     94       6.0390      0.00000
     95       6.0844      0.00000
     96       6.1296      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4797      2.00000
      2     -59.3734      2.00000
      3     -59.2827      2.00000
      4     -59.2107      2.00000
      5     -59.1906      2.00000
      6     -59.1024      2.00000
      7     -28.3520      2.00000
      8     -28.3341      2.00000
      9     -28.2493      2.00000
     10     -28.2317      2.00000
     11     -28.1581      2.00000
     12     -28.1518      2.00000
     13     -28.1402      2.00000
     14     -28.0801      2.00000
     15     -28.0662      2.00000
     16     -28.0653      2.00000
     17     -28.0486      2.00000
     18     -28.0485      2.00000
     19     -27.9754      2.00000
     20     -27.9609      2.00000
     21     -27.9573      2.00000
     22     -27.8831      2.00000
     23     -27.8655      2.00000
     24     -27.7779      2.00000
     25     -11.7991      2.00000
     26     -11.6967      2.00000
     27     -11.6207      2.00000
     28     -11.5741      2.00000
     29     -11.5195      2.00000
     30     -11.4774      2.00000
     31     -11.4575      2.00000
     32     -11.4133      2.00000
     33     -11.3581      2.00000
     34     -11.2838      2.00000
     35     -11.2726      2.00000
     36     -11.1800      2.00000
     37      -4.6541      2.00000
     38      -4.5673      2.00000
     39      -4.4797      2.00000
     40      -4.3844      2.00000
     41      -4.2935      2.00000
     42      -4.2386      2.00000
     43      -3.8941      2.00000
     44      -3.8098      2.00000
     45      -3.7245      2.00000
     46      -3.6253      2.00000
     47      -3.4967      2.00000
     48      -3.4416      2.00000
     49      -2.9801      2.00000
     50      -2.8040      2.00000
     51      -2.6489      2.00000
     52      -2.5077      2.00000
     53      -2.4780      2.00000
     54      -2.2610      2.00000
     55      -1.5855      2.00000
     56      -1.4012      2.00000
     57      -1.3175      2.00000
     58      -1.2099      2.00000
     59      -1.1629      2.00000
     60      -1.1285      2.00000
     61      -1.0607      2.00000
     62      -1.0346      2.00000
     63      -0.9163      2.00000
     64      -0.8889      2.00000
     65      -0.8288      2.00000
     66      -0.6744      2.00000
     67      -0.5861      2.00000
     68      -0.4484      2.00000
     69      -0.3458      2.00000
     70      -0.2389      2.00000
     71      -0.2299      2.00000
     72      -0.1046      2.00000
     73       1.5898      2.00000
     74       1.6881      2.00000
     75       1.7813      2.00000
     76       1.8732      2.00000
     77       1.8852      2.00000
     78       1.9840      2.00000
     79       4.5998      0.00000
     80       4.7447      0.00000
     81       4.8628      0.00000
     82       4.9962      0.00000
     83       5.0327      0.00000
     84       5.2246      0.00000
     85       5.2819      0.00000
     86       5.4847      0.00000
     87       5.5971      0.00000
     88       5.6266      0.00000
     89       5.7073      0.00000
     90       5.8314      0.00000
     91       5.9911      0.00000
     92       6.0887      0.00000
     93       6.1531      0.00000
     94       6.2325      0.00000
     95       6.3386      0.00000
     96       6.3523      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4791      2.00000
      2     -59.3728      2.00000
      3     -59.2821      2.00000
      4     -59.2101      2.00000
      5     -59.1900      2.00000
      6     -59.1018      2.00000
      7     -28.3486      2.00000
      8     -28.3479      2.00000
      9     -28.2463      2.00000
     10     -28.2452      2.00000
     11     -28.1554      2.00000
     12     -28.1548      2.00000
     13     -28.1540      2.00000
     14     -28.0798      2.00000
     15     -28.0760      2.00000
     16     -28.0631      2.00000
     17     -28.0621      2.00000
     18     -28.0523      2.00000
     19     -27.9755      2.00000
     20     -27.9713      2.00000
     21     -27.9610      2.00000
     22     -27.8868      2.00000
     23     -27.8692      2.00000
     24     -27.7816      2.00000
     25     -11.6591      2.00000
     26     -11.5646      2.00000
     27     -11.5113      2.00000
     28     -11.4683      2.00000
     29     -11.4265      2.00000
     30     -11.3776      2.00000
     31     -11.3322      2.00000
     32     -11.3287      2.00000
     33     -11.2670      2.00000
     34     -11.2128      2.00000
     35     -11.2056      2.00000
     36     -11.1212      2.00000
     37      -4.8936      2.00000
     38      -4.8051      2.00000
     39      -4.7175      2.00000
     40      -4.6222      2.00000
     41      -4.5353      2.00000
     42      -4.4775      2.00000
     43      -4.0843      2.00000
     44      -3.9943      2.00000
     45      -3.9073      2.00000
     46      -3.8060      2.00000
     47      -3.6975      2.00000
     48      -3.6341      2.00000
     49      -2.8395      2.00000
     50      -2.6877      2.00000
     51      -2.5606      2.00000
     52      -2.4155      2.00000
     53      -2.4028      2.00000
     54      -2.2085      2.00000
     55      -1.5489      2.00000
     56      -1.4379      2.00000
     57      -1.3360      2.00000
     58      -1.2709      2.00000
     59      -1.2282      2.00000
     60      -1.1337      2.00000
     61      -1.1169      2.00000
     62      -1.0888      2.00000
     63      -0.9896      2.00000
     64      -0.9549      2.00000
     65      -0.8977      2.00000
     66      -0.7340      2.00000
     67      -0.6314      2.00000
     68      -0.4901      2.00000
     69      -0.3853      2.00000
     70      -0.2764      2.00000
     71      -0.2676      2.00000
     72      -0.1387      2.00000
     73       1.5908      2.00000
     74       1.6859      2.00000
     75       1.7791      2.00000
     76       1.8711      2.00000
     77       1.8901      2.00000
     78       1.9856      2.00000
     79       4.6089      0.00000
     80       4.7541      0.00000
     81       4.8754      0.00000
     82       5.0164      0.00000
     83       5.1023      0.00000
     84       5.3016      0.00000
     85       5.3143      0.00000
     86       5.5970      0.00000
     87       5.6574      0.00000
     88       5.6853      0.00000
     89       5.7798      0.00000
     90       5.9059      0.00000
     91       6.0023      0.00000
     92       6.1899      0.00000
     93       6.2994      0.00000
     94       6.3409      0.00000
     95       6.4419      0.00000
     96       6.4695      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4859      2.00000
      2     -59.3795      2.00000
      3     -59.2889      2.00000
      4     -59.2168      2.00000
      5     -59.1968      2.00000
      6     -59.1086      2.00000
      7     -28.3946      2.00000
      8     -28.2922      2.00000
      9     -28.2010      2.00000
     10     -28.1761      2.00000
     11     -28.1226      2.00000
     12     -28.1143      2.00000
     13     -28.1091      2.00000
     14     -28.0731      2.00000
     15     -28.0183      2.00000
     16     -28.0110      2.00000
     17     -27.9818      2.00000
     18     -27.9198      2.00000
     19     -27.9075      2.00000
     20     -27.8900      2.00000
     21     -27.8457      2.00000
     22     -27.8279      2.00000
     23     -27.8024      2.00000
     24     -27.7404      2.00000
     25     -12.9121      2.00000
     26     -12.7859      2.00000
     27     -12.6914      2.00000
     28     -12.5915      2.00000
     29     -12.5355      2.00000
     30     -12.4428      2.00000
     31     -12.2337      2.00000
     32     -12.0822      2.00000
     33     -11.9709      2.00000
     34     -11.8618      2.00000
     35     -11.8593      2.00000
     36     -11.7185      2.00000
     37      -4.4972      2.00000
     38      -4.2656      2.00000
     39      -3.9874      2.00000
     40      -3.6994      2.00000
     41      -3.6438      2.00000
     42      -3.2816      2.00000
     43      -2.4288      2.00000
     44      -2.0032      2.00000
     45      -1.9009      2.00000
     46      -1.8050      2.00000
     47      -1.7309      2.00000
     48      -1.6491      2.00000
     49      -1.5957      2.00000
     50      -1.5844      2.00000
     51      -1.5306      2.00000
     52      -1.5087      2.00000
     53      -1.2702      2.00000
     54      -1.0887      2.00000
     55      -0.9517      2.00000
     56      -0.8393      2.00000
     57      -0.7345      2.00000
     58      -0.6792      2.00000
     59      -0.6343      2.00000
     60      -0.5351      2.00000
     61      -0.2727      2.00000
     62      -0.2132      2.00000
     63      -0.1803      2.00000
     64      -0.1027      2.00000
     65      -0.0817      2.00000
     66      -0.0090      2.00000
     67       0.0117      2.00000
     68       0.0488      2.00000
     69       0.0617      2.00000
     70       0.0935      2.00000
     71       0.1351      2.00000
     72       0.1843      2.00000
     73       2.1479      2.00000
     74       2.2978      2.00000
     75       2.3953      2.00000
     76       2.4517      2.00000
     77       2.4931      2.00000
     78       2.6086      2.00000
     79       3.8935      0.00000
     80       4.0977      0.00000
     81       4.1950      0.00000
     82       4.2645      0.00000
     83       4.4460      0.00000
     84       4.6335      0.00000
     85       4.8147      0.00000
     86       4.8946      0.00000
     87       4.9815      0.00000
     88       5.0642      0.00000
     89       5.1282      0.00000
     90       5.1434      0.00000
     91       5.1620      0.00000
     92       5.1662      0.00000
     93       5.2220      0.00000
     94       5.2502      0.00000
     95       5.3409      0.00000
     96       5.4391      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4843      2.00000
      2     -59.3780      2.00000
      3     -59.2873      2.00000
      4     -59.2153      2.00000
      5     -59.1952      2.00000
      6     -59.1070      2.00000
      7     -28.3841      2.00000
      8     -28.2816      2.00000
      9     -28.2134      2.00000
     10     -28.1904      2.00000
     11     -28.1263      2.00000
     12     -28.1121      2.00000
     13     -28.1105      2.00000
     14     -28.0985      2.00000
     15     -28.0230      2.00000
     16     -28.0192      2.00000
     17     -28.0077      2.00000
     18     -27.9447      2.00000
     19     -27.9317      2.00000
     20     -27.9274      2.00000
     21     -27.8577      2.00000
     22     -27.8399      2.00000
     23     -27.8398      2.00000
     24     -27.7524      2.00000
     25     -12.6762      2.00000
     26     -12.5526      2.00000
     27     -12.4596      2.00000
     28     -12.3621      2.00000
     29     -12.3031      2.00000
     30     -12.2170      2.00000
     31     -12.0877      2.00000
     32     -11.9451      2.00000
     33     -11.8401      2.00000
     34     -11.7327      2.00000
     35     -11.7319      2.00000
     36     -11.5973      2.00000
     37      -4.2198      2.00000
     38      -3.9999      2.00000
     39      -3.7424      2.00000
     40      -3.4303      2.00000
     41      -3.4203      2.00000
     42      -3.0722      2.00000
     43      -2.5725      2.00000
     44      -2.5010      2.00000
     45      -2.4659      2.00000
     46      -2.3754      2.00000
     47      -2.2800      2.00000
     48      -2.2351      2.00000
     49      -2.1666      2.00000
     50      -2.1053      2.00000
     51      -1.8969      2.00000
     52      -1.8620      2.00000
     53      -1.7805      2.00000
     54      -1.6290      2.00000
     55      -1.3998      2.00000
     56      -1.2452      2.00000
     57      -1.1214      2.00000
     58      -1.0904      2.00000
     59      -0.9967      2.00000
     60      -0.8257      2.00000
     61      -0.4942      2.00000
     62      -0.4641      2.00000
     63      -0.3870      2.00000
     64      -0.3204      2.00000
     65      -0.2884      2.00000
     66      -0.2207      2.00000
     67      -0.1994      2.00000
     68      -0.1922      2.00000
     69      -0.1260      2.00000
     70      -0.1179      2.00000
     71      -0.0485      2.00000
     72       0.0033      2.00000
     73       2.1130      2.00000
     74       2.2028      2.00000
     75       2.2964      2.00000
     76       2.3876      2.00000
     77       2.3948      2.00000
     78       2.4869      2.00000
     79       3.7427      0.00000
     80       3.9624      0.00000
     81       4.1184      0.00000
     82       4.1711      0.00000
     83       4.3932      0.00000
     84       4.6053      0.00000
     85       4.9340      0.00000
     86       5.0417      0.00000
     87       5.1212      0.00000
     88       5.1923      0.00000
     89       5.2380      0.00000
     90       5.2894      0.00000
     91       5.3281      0.00000
     92       5.3518      0.00000
     93       5.3795      0.00000
     94       5.4570      0.00000
     95       5.5481      0.00000
     96       5.6407      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4827      2.00000
      2     -59.3764      2.00000
      3     -59.2857      2.00000
      4     -59.2137      2.00000
      5     -59.1936      2.00000
      6     -59.1054      2.00000
      7     -28.3728      2.00000
      8     -28.2703      2.00000
      9     -28.2523      2.00000
     10     -28.1790      2.00000
     11     -28.1496      2.00000
     12     -28.1391      2.00000
     13     -28.1009      2.00000
     14     -28.0872      2.00000
     15     -28.0582      2.00000
     16     -28.0359      2.00000
     17     -27.9963      2.00000
     18     -27.9836      2.00000
     19     -27.9665      2.00000
     20     -27.9446      2.00000
     21     -27.8789      2.00000
     22     -27.8705      2.00000
     23     -27.8528      2.00000
     24     -27.7652      2.00000
     25     -12.4029      2.00000
     26     -12.2833      2.00000
     27     -12.1926      2.00000
     28     -12.0991      2.00000
     29     -12.0356      2.00000
     30     -11.9663      2.00000
     31     -11.9121      2.00000
     32     -11.7881      2.00000
     33     -11.6904      2.00000
     34     -11.5879      2.00000
     35     -11.5833      2.00000
     36     -11.4598      2.00000
     37      -3.9385      2.00000
     38      -3.7383      2.00000
     39      -3.5237      2.00000
     40      -3.3112      2.00000
     41      -3.1787      2.00000
     42      -3.1646      2.00000
     43      -3.1147      2.00000
     44      -3.0290      2.00000
     45      -2.9310      2.00000
     46      -2.8617      2.00000
     47      -2.8357      2.00000
     48      -2.7835      2.00000
     49      -2.6115      2.00000
     50      -2.4985      2.00000
     51      -2.4095      2.00000
     52      -2.3450      2.00000
     53      -2.3085      2.00000
     54      -2.1895      2.00000
     55      -1.6886      2.00000
     56      -1.4916      2.00000
     57      -1.3333      2.00000
     58      -1.2803      2.00000
     59      -1.1926      2.00000
     60      -1.0284      2.00000
     61      -0.7577      2.00000
     62      -0.6998      2.00000
     63      -0.6260      2.00000
     64      -0.5511      2.00000
     65      -0.5140      2.00000
     66      -0.4451      2.00000
     67      -0.4451      2.00000
     68      -0.4071      2.00000
     69      -0.3391      2.00000
     70      -0.3303      2.00000
     71      -0.2615      2.00000
     72      -0.1793      2.00000
     73       1.9980      2.00000
     74       2.0889      2.00000
     75       2.1818      2.00000
     76       2.2735      2.00000
     77       2.2902      2.00000
     78       2.3804      2.00000
     79       3.8072      0.00000
     80       4.0277      0.00000
     81       4.2339      0.00000
     82       4.2479      0.00000
     83       4.4861      0.00000
     84       4.7202      0.00000
     85       5.0723      0.00000
     86       5.2285      0.00000
     87       5.3292      0.00000
     88       5.3673      0.00000
     89       5.4259      0.00000
     90       5.4839      0.00000
     91       5.5436      0.00000
     92       5.6558      0.00000
     93       5.6766      0.00000
     94       5.7366      0.00000
     95       5.8202      0.00000
     96       5.9041      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4812      2.00000
      2     -59.3748      2.00000
      3     -59.2842      2.00000
      4     -59.2122      2.00000
      5     -59.1921      2.00000
      6     -59.1039      2.00000
      7     -28.3623      2.00000
      8     -28.2886      2.00000
      9     -28.2596      2.00000
     10     -28.1861      2.00000
     11     -28.1684      2.00000
     12     -28.1513      2.00000
     13     -28.0947      2.00000
     14     -28.0903      2.00000
     15     -28.0765      2.00000
     16     -28.0481      2.00000
     17     -28.0199      2.00000
     18     -28.0029      2.00000
     19     -27.9857      2.00000
     20     -27.9568      2.00000
     21     -27.9153      2.00000
     22     -27.8826      2.00000
     23     -27.8650      2.00000
     24     -27.7774      2.00000
     25     -12.1185      2.00000
     26     -12.0048      2.00000
     27     -11.9177      2.00000
     28     -11.8319      2.00000
     29     -11.7600      2.00000
     30     -11.7547      2.00000
     31     -11.6906      2.00000
     32     -11.6240      2.00000
     33     -11.5366      2.00000
     34     -11.4406      2.00000
     35     -11.4322      2.00000
     36     -11.3217      2.00000
     37      -3.9291      2.00000
     38      -3.8603      2.00000
     39      -3.7736      2.00000
     40      -3.6776      2.00000
     41      -3.5351      2.00000
     42      -3.5241      2.00000
     43      -3.4459      2.00000
     44      -3.3574      2.00000
     45      -3.2533      2.00000
     46      -3.1635      2.00000
     47      -3.1099      2.00000
     48      -2.9120      2.00000
     49      -2.8650      2.00000
     50      -2.8055      2.00000
     51      -2.7866      2.00000
     52      -2.7023      2.00000
     53      -2.5823      2.00000
     54      -2.4185      2.00000
     55      -1.7898      2.00000
     56      -1.5828      2.00000
     57      -1.4490      2.00000
     58      -1.3528      2.00000
     59      -1.3283      2.00000
     60      -1.1761      2.00000
     61      -0.9940      2.00000
     62      -0.9164      2.00000
     63      -0.8439      2.00000
     64      -0.7651      2.00000
     65      -0.7185      2.00000
     66      -0.6575      2.00000
     67      -0.6517      2.00000
     68      -0.6030      2.00000
     69      -0.5425      2.00000
     70      -0.5269      2.00000
     71      -0.4604      2.00000
     72      -0.3559      2.00000
     73       1.9038      2.00000
     74       1.9970      2.00000
     75       2.0901      2.00000
     76       2.1817      2.00000
     77       2.1949      2.00000
     78       2.2886      2.00000
     79       4.0747      0.00000
     80       4.2783      0.00000
     81       4.4801      0.00000
     82       4.5185      0.00000
     83       4.7050      0.00000
     84       4.9441      0.00000
     85       5.2042      0.00000
     86       5.3790      0.00000
     87       5.4869      0.00000
     88       5.5064      0.00000
     89       5.5894      0.00000
     90       5.7208      0.00000
     91       5.8325      0.00000
     92       5.9288      0.00000
     93       6.0295      0.00000
     94       6.1014      0.00000
     95       6.1219      0.00000
     96       6.2290      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3736      2.00000
      3     -59.2829      2.00000
      4     -59.2109      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3536      2.00000
      8     -28.3179      2.00000
      9     -28.2509      2.00000
     10     -28.2155      2.00000
     11     -28.1612      2.00000
     12     -28.1597      2.00000
     13     -28.1240      2.00000
     14     -28.0817      2.00000
     15     -28.0678      2.00000
     16     -28.0580      2.00000
     17     -28.0491      2.00000
     18     -28.0323      2.00000
     19     -27.9770      2.00000
     20     -27.9667      2.00000
     21     -27.9447      2.00000
     22     -27.8925      2.00000
     23     -27.8749      2.00000
     24     -27.7874      2.00000
     25     -11.8593      2.00000
     26     -11.7537      2.00000
     27     -11.6735      2.00000
     28     -11.6158      2.00000
     29     -11.5657      2.00000
     30     -11.5128      2.00000
     31     -11.5102      2.00000
     32     -11.4506      2.00000
     33     -11.3918      2.00000
     34     -11.3098      2.00000
     35     -11.2991      2.00000
     36     -11.2022      2.00000
     37      -4.3746      2.00000
     38      -4.2964      2.00000
     39      -4.2073      2.00000
     40      -4.1133      2.00000
     41      -4.0158      2.00000
     42      -3.9681      2.00000
     43      -3.7034      2.00000
     44      -3.6295      2.00000
     45      -3.5461      2.00000
     46      -3.4506      2.00000
     47      -3.2970      2.00000
     48      -3.2617      2.00000
     49      -3.0298      2.00000
     50      -2.8441      2.00000
     51      -2.6830      2.00000
     52      -2.5583      2.00000
     53      -2.5099      2.00000
     54      -2.2924      2.00000
     55      -1.7893      2.00000
     56      -1.6278      2.00000
     57      -1.5273      2.00000
     58      -1.4178      2.00000
     59      -1.3820      2.00000
     60      -1.2744      2.00000
     61      -1.1814      2.00000
     62      -1.0902      2.00000
     63      -1.0103      2.00000
     64      -0.9337      2.00000
     65      -0.8757      2.00000
     66      -0.8204      2.00000
     67      -0.8190      2.00000
     68      -0.7530      2.00000
     69      -0.7022      2.00000
     70      -0.6878      2.00000
     71      -0.6148      2.00000
     72      -0.5081      2.00000
     73       1.8643      2.00000
     74       1.9619      2.00000
     75       2.0551      2.00000
     76       2.1467      2.00000
     77       2.1568      2.00000
     78       2.2556      2.00000
     79       4.4408      0.00000
     80       4.6207      0.00000
     81       4.7897      0.00000
     82       4.8912      0.00000
     83       4.9765      0.00000
     84       5.1808      0.00000
     85       5.3396      0.00000
     86       5.4737      0.00000
     87       5.5782      0.00000
     88       5.6427      0.00000
     89       5.6852      0.00000
     90       5.8430      0.00000
     91       5.9160      0.00000
     92       6.0354      0.00000
     93       6.1353      0.00000
     94       6.1666      0.00000
     95       6.2294      0.00000
     96       6.4201      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4791      2.00000
      2     -59.3728      2.00000
      3     -59.2821      2.00000
      4     -59.2101      2.00000
      5     -59.1900      2.00000
      6     -59.1018      2.00000
      7     -28.3480      2.00000
      8     -28.3368      2.00000
      9     -28.2452      2.00000
     10     -28.2344      2.00000
     11     -28.1676      2.00000
     12     -28.1540      2.00000
     13     -28.1429      2.00000
     14     -28.0761      2.00000
     15     -28.0680      2.00000
     16     -28.0645      2.00000
     17     -28.0621      2.00000
     18     -28.0512      2.00000
     19     -27.9732      2.00000
     20     -27.9713      2.00000
     21     -27.9636      2.00000
     22     -27.8990      2.00000
     23     -27.8814      2.00000
     24     -27.7938      2.00000
     25     -11.6710      2.00000
     26     -11.5743      2.00000
     27     -11.5174      2.00000
     28     -11.4748      2.00000
     29     -11.4292      2.00000
     30     -11.3840      2.00000
     31     -11.3376      2.00000
     32     -11.3345      2.00000
     33     -11.2698      2.00000
     34     -11.2134      2.00000
     35     -11.2065      2.00000
     36     -11.1206      2.00000
     37      -4.6996      2.00000
     38      -4.6130      2.00000
     39      -4.5252      2.00000
     40      -4.4303      2.00000
     41      -4.3410      2.00000
     42      -4.2855      2.00000
     43      -3.9620      2.00000
     44      -3.8785      2.00000
     45      -3.7935      2.00000
     46      -3.6938      2.00000
     47      -3.5795      2.00000
     48      -3.5242      2.00000
     49      -2.8576      2.00000
     50      -2.7013      2.00000
     51      -2.5682      2.00000
     52      -2.4167      2.00000
     53      -2.4076      2.00000
     54      -2.2074      2.00000
     55      -1.7602      2.00000
     56      -1.6671      2.00000
     57      -1.5659      2.00000
     58      -1.4661      2.00000
     59      -1.3923      2.00000
     60      -1.3285      2.00000
     61      -1.3043      2.00000
     62      -1.2063      2.00000
     63      -1.1070      2.00000
     64      -1.0503      2.00000
     65      -0.9617      2.00000
     66      -0.9337      2.00000
     67      -0.9230      2.00000
     68      -0.8442      2.00000
     69      -0.7997      2.00000
     70      -0.7921      2.00000
     71      -0.7058      2.00000
     72      -0.6196      2.00000
     73       1.8679      2.00000
     74       1.9712      2.00000
     75       2.0646      2.00000
     76       2.1573      2.00000
     77       2.1694      2.00000
     78       2.2735      2.00000
     79       4.7461      0.00000
     80       4.8932      0.00000
     81       5.0227      0.00000
     82       5.1724      0.00000
     83       5.2213      0.00000
     84       5.3391      0.00000
     85       5.4731      0.00000
     86       5.5412      0.00000
     87       5.6309      0.00000
     88       5.7266      0.00000
     89       5.7759      0.00000
     90       5.8800      0.00000
     91       5.9051      0.00000
     92       6.0345      0.00000
     93       6.1435      0.00000
     94       6.1707      0.00000
     95       6.2489      0.00000
     96       6.2705      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4788      2.00000
      2     -59.3725      2.00000
      3     -59.2818      2.00000
      4     -59.2098      2.00000
      5     -59.1897      2.00000
      6     -59.1015      2.00000
      7     -28.3460      2.00000
      8     -28.3433      2.00000
      9     -28.2432      2.00000
     10     -28.2410      2.00000
     11     -28.1698      2.00000
     12     -28.1521      2.00000
     13     -28.1495      2.00000
     14     -28.0746      2.00000
     15     -28.0741      2.00000
     16     -28.0667      2.00000
     17     -28.0602      2.00000
     18     -28.0578      2.00000
     19     -27.9754      2.00000
     20     -27.9702      2.00000
     21     -27.9694      2.00000
     22     -27.9012      2.00000
     23     -27.8836      2.00000
     24     -27.7960      2.00000
     25     -11.6003      2.00000
     26     -11.5087      2.00000
     27     -11.4693      2.00000
     28     -11.4199      2.00000
     29     -11.3881      2.00000
     30     -11.3282      2.00000
     31     -11.2948      2.00000
     32     -11.2737      2.00000
     33     -11.2264      2.00000
     34     -11.1743      2.00000
     35     -11.1731      2.00000
     36     -11.0911      2.00000
     37      -4.8144      2.00000
     38      -4.7266      2.00000
     39      -4.6388      2.00000
     40      -4.5438      2.00000
     41      -4.4561      2.00000
     42      -4.3991      2.00000
     43      -4.0562      2.00000
     44      -3.9700      2.00000
     45      -3.8840      2.00000
     46      -3.7835      2.00000
     47      -3.6776      2.00000
     48      -3.6181      2.00000
     49      -2.7844      2.00000
     50      -2.6410      2.00000
     51      -2.5212      2.00000
     52      -2.3842      2.00000
     53      -2.3564      2.00000
     54      -2.1814      2.00000
     55      -1.7469      2.00000
     56      -1.6791      2.00000
     57      -1.5784      2.00000
     58      -1.4799      2.00000
     59      -1.3945      2.00000
     60      -1.3501      2.00000
     61      -1.3432      2.00000
     62      -1.2497      2.00000
     63      -1.1332      2.00000
     64      -1.0967      2.00000
     65      -0.9949      2.00000
     66      -0.9643      2.00000
     67      -0.9582      2.00000
     68      -0.8822      2.00000
     69      -0.8317      2.00000
     70      -0.8237      2.00000
     71      -0.7321      2.00000
     72      -0.6651      2.00000
     73       1.8778      2.00000
     74       1.9823      2.00000
     75       2.0758      2.00000
     76       2.1691      2.00000
     77       2.1839      2.00000
     78       2.2887      2.00000
     79       4.8339      0.00000
     80       4.9631      0.00000
     81       5.0839      0.00000
     82       5.2368      0.00000
     83       5.3451      0.00000
     84       5.4220      0.00000
     85       5.5402      0.00000
     86       5.5870      0.00000
     87       5.6613      0.00000
     88       5.7672      0.00000
     89       5.8600      0.00000
     90       5.8607      0.00000
     91       5.9528      0.00000
     92       6.0798      0.00000
     93       6.1536      0.00000
     94       6.2007      0.00000
     95       6.2577      0.00000
     96       6.3472      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4829      2.00000
      2     -59.3765      2.00000
      3     -59.2859      2.00000
      4     -59.2138      2.00000
      5     -59.1937      2.00000
      6     -59.1055      2.00000
      7     -28.3739      2.00000
      8     -28.2713      2.00000
      9     -28.2452      2.00000
     10     -28.1801      2.00000
     11     -28.1425      2.00000
     12     -28.1414      2.00000
     13     -28.1019      2.00000
     14     -28.0882      2.00000
     15     -28.0511      2.00000
     16     -28.0382      2.00000
     17     -27.9974      2.00000
     18     -27.9765      2.00000
     19     -27.9594      2.00000
     20     -27.9469      2.00000
     21     -27.8728      2.00000
     22     -27.8718      2.00000
     23     -27.8551      2.00000
     24     -27.7676      2.00000
     25     -12.4303      2.00000
     26     -12.3101      2.00000
     27     -12.2192      2.00000
     28     -12.1252      2.00000
     29     -12.0622      2.00000
     30     -11.9901      2.00000
     31     -11.9303      2.00000
     32     -11.8033      2.00000
     33     -11.7048      2.00000
     34     -11.6018      2.00000
     35     -11.5977      2.00000
     36     -11.4729      2.00000
     37      -3.9500      2.00000
     38      -3.7443      2.00000
     39      -3.5141      2.00000
     40      -3.2292      2.00000
     41      -3.1611      2.00000
     42      -3.0866      2.00000
     43      -2.9978      2.00000
     44      -2.9182      2.00000
     45      -2.8469      2.00000
     46      -2.7960      2.00000
     47      -2.7527      2.00000
     48      -2.6783      2.00000
     49      -2.5873      2.00000
     50      -2.3776      2.00000
     51      -2.3000      2.00000
     52      -2.2069      2.00000
     53      -2.1895      2.00000
     54      -2.0686      2.00000
     55      -1.7623      2.00000
     56      -1.5879      2.00000
     57      -1.4484      2.00000
     58      -1.3986      2.00000
     59      -1.3100      2.00000
     60      -1.1471      2.00000
     61      -0.8226      2.00000
     62      -0.7347      2.00000
     63      -0.6918      2.00000
     64      -0.6389      2.00000
     65      -0.5441      2.00000
     66      -0.5292      2.00000
     67      -0.4745      2.00000
     68      -0.4254      2.00000
     69      -0.4068      2.00000
     70      -0.3899      2.00000
     71      -0.3128      2.00000
     72      -0.1606      2.00000
     73       2.1052      2.00000
     74       2.1967      2.00000
     75       2.2888      2.00000
     76       2.3810      2.00000
     77       2.4005      2.00000
     78       2.4893      2.00000
     79       3.6713      0.00000
     80       3.9013      0.00000
     81       4.1146      0.00000
     82       4.1363      0.00000
     83       4.3886      0.00000
     84       4.6303      0.00000
     85       5.0410      0.00000
     86       5.1893      0.00000
     87       5.2913      0.00000
     88       5.3350      0.00000
     89       5.3900      0.00000
     90       5.4658      0.00000
     91       5.5009      0.00000
     92       5.6644      0.00000
     93       5.6685      0.00000
     94       5.7536      0.00000
     95       5.8317      0.00000
     96       5.9228      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3750      2.00000
      3     -59.2844      2.00000
      4     -59.2124      2.00000
      5     -59.1923      2.00000
      6     -59.1041      2.00000
      7     -28.3637      2.00000
      8     -28.2759      2.00000
      9     -28.2610      2.00000
     10     -28.1733      2.00000
     11     -28.1698      2.00000
     12     -28.1577      2.00000
     13     -28.0917      2.00000
     14     -28.0819      2.00000
     15     -28.0779      2.00000
     16     -28.0546      2.00000
     17     -28.0072      2.00000
     18     -27.9901      2.00000
     19     -27.9871      2.00000
     20     -27.9633      2.00000
     21     -27.9025      2.00000
     22     -27.8891      2.00000
     23     -27.8714      2.00000
     24     -27.7839      2.00000
     25     -12.1614      2.00000
     26     -12.0465      2.00000
     27     -11.9586      2.00000
     28     -11.8710      2.00000
     29     -11.8010      2.00000
     30     -11.7828      2.00000
     31     -11.7248      2.00000
     32     -11.6478      2.00000
     33     -11.5581      2.00000
     34     -11.4609      2.00000
     35     -11.4533      2.00000
     36     -11.3403      2.00000
     37      -3.7817      2.00000
     38      -3.6233      2.00000
     39      -3.5700      2.00000
     40      -3.4592      2.00000
     41      -3.3659      2.00000
     42      -3.3228      2.00000
     43      -3.2769      2.00000
     44      -3.2531      2.00000
     45      -3.1597      2.00000
     46      -3.0602      2.00000
     47      -2.9992      2.00000
     48      -2.8587      2.00000
     49      -2.7747      2.00000
     50      -2.6639      2.00000
     51      -2.6560      2.00000
     52      -2.6395      2.00000
     53      -2.5335      2.00000
     54      -2.4225      2.00000
     55      -1.9558      2.00000
     56      -1.7725      2.00000
     57      -1.6431      2.00000
     58      -1.5669      2.00000
     59      -1.5243      2.00000
     60      -1.3761      2.00000
     61      -1.1901      2.00000
     62      -1.0939      2.00000
     63      -1.0016      2.00000
     64      -0.9088      2.00000
     65      -0.8968      2.00000
     66      -0.8376      2.00000
     67      -0.7613      2.00000
     68      -0.7373      2.00000
     69      -0.6177      2.00000
     70      -0.6041      2.00000
     71      -0.5060      2.00000
     72      -0.3433      2.00000
     73       2.0914      2.00000
     74       2.1891      2.00000
     75       2.2815      2.00000
     76       2.3744      2.00000
     77       2.3903      2.00000
     78       2.4855      2.00000
     79       3.8082      0.00000
     80       4.0315      0.00000
     81       4.2668      0.00000
     82       4.2921      0.00000
     83       4.5324      0.00000
     84       4.8052      0.00000
     85       5.1315      0.00000
     86       5.2943      0.00000
     87       5.3878      0.00000
     88       5.4263      0.00000
     89       5.4820      0.00000
     90       5.6022      0.00000
     91       5.8873      0.00000
     92       6.0284      0.00000
     93       6.1173      0.00000
     94       6.1259      0.00000
     95       6.2036      0.00000
     96       6.2696      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4801      2.00000
      2     -59.3737      2.00000
      3     -59.2831      2.00000
      4     -59.2111      2.00000
      5     -59.1910      2.00000
      6     -59.1028      2.00000
      7     -28.3547      2.00000
      8     -28.3020      2.00000
      9     -28.2519      2.00000
     10     -28.1995      2.00000
     11     -28.1726      2.00000
     12     -28.1608      2.00000
     13     -28.1080      2.00000
     14     -28.0827      2.00000
     15     -28.0695      2.00000
     16     -28.0689      2.00000
     17     -28.0332      2.00000
     18     -28.0163      2.00000
     19     -27.9782      2.00000
     20     -27.9781      2.00000
     21     -27.9287      2.00000
     22     -27.9040      2.00000
     23     -27.8864      2.00000
     24     -27.7989      2.00000
     25     -11.8997      2.00000
     26     -11.7920      2.00000
     27     -11.7099      2.00000
     28     -11.6447      2.00000
     29     -11.5961      2.00000
     30     -11.5500      2.00000
     31     -11.5318      2.00000
     32     -11.4763      2.00000
     33     -11.4122      2.00000
     34     -11.3263      2.00000
     35     -11.3163      2.00000
     36     -11.2164      2.00000
     37      -4.0741      2.00000
     38      -4.0140      2.00000
     39      -3.9208      2.00000
     40      -3.8289      2.00000
     41      -3.7219      2.00000
     42      -3.6885      2.00000
     43      -3.5172      2.00000
     44      -3.4504      2.00000
     45      -3.3651      2.00000
     46      -3.2812      2.00000
     47      -3.1211      2.00000
     48      -3.0861      2.00000
     49      -3.0250      2.00000
     50      -2.8528      2.00000
     51      -2.7058      2.00000
     52      -2.6083      2.00000
     53      -2.5538      2.00000
     54      -2.3590      2.00000
     55      -2.0113      2.00000
     56      -1.8644      2.00000
     57      -1.7665      2.00000
     58      -1.6633      2.00000
     59      -1.6552      2.00000
     60      -1.5293      2.00000
     61      -1.5079      2.00000
     62      -1.4006      2.00000
     63      -1.3044      2.00000
     64      -1.1973      2.00000
     65      -1.1462      2.00000
     66      -1.0809      2.00000
     67      -1.0569      2.00000
     68      -0.9156      2.00000
     69      -0.7970      2.00000
     70      -0.7712      2.00000
     71      -0.6838      2.00000
     72      -0.5232      2.00000
     73       2.1074      2.00000
     74       2.2017      2.00000
     75       2.2949      2.00000
     76       2.3863      2.00000
     77       2.3971      2.00000
     78       2.4923      2.00000
     79       4.1431      0.00000
     80       4.3422      0.00000
     81       4.5473      0.00000
     82       4.6371      0.00000
     83       4.7890      0.00000
     84       5.0511      0.00000
     85       5.2090      0.00000
     86       5.3321      0.00000
     87       5.4335      0.00000
     88       5.4913      0.00000
     89       5.5301      0.00000
     90       5.6769      0.00000
     91       6.1483      0.00000
     92       6.2766      0.00000
     93       6.3541      0.00000
     94       6.4458      0.00000
     95       6.4975      0.00000
     96       6.5493      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4791      2.00000
      2     -59.3728      2.00000
      3     -59.2821      2.00000
      4     -59.2101      2.00000
      5     -59.1900      2.00000
      6     -59.1018      2.00000
      7     -28.3480      2.00000
      8     -28.3209      2.00000
      9     -28.2452      2.00000
     10     -28.2185      2.00000
     11     -28.1840      2.00000
     12     -28.1540      2.00000
     13     -28.1270      2.00000
     14     -28.0809      2.00000
     15     -28.0761      2.00000
     16     -28.0622      2.00000
     17     -28.0521      2.00000
     18     -28.0353      2.00000
     19     -27.9896      2.00000
     20     -27.9714      2.00000
     21     -27.9477      2.00000
     22     -27.9153      2.00000
     23     -27.8978      2.00000
     24     -27.8102      2.00000
     25     -11.6841      2.00000
     26     -11.5853      2.00000
     27     -11.5245      2.00000
     28     -11.4822      2.00000
     29     -11.4324      2.00000
     30     -11.3910      2.00000
     31     -11.3475      2.00000
     32     -11.3369      2.00000
     33     -11.2730      2.00000
     34     -11.2141      2.00000
     35     -11.2075      2.00000
     36     -11.1198      2.00000
     37      -4.4197      2.00000
     38      -4.3414      2.00000
     39      -4.2523      2.00000
     40      -4.1590      2.00000
     41      -4.0653      2.00000
     42      -4.0167      2.00000
     43      -3.7879      2.00000
     44      -3.7169      2.00000
     45      -3.6351      2.00000
     46      -3.5380      2.00000
     47      -3.4131      2.00000
     48      -3.3749      2.00000
     49      -2.8845      2.00000
     50      -2.7289      2.00000
     51      -2.5972      2.00000
     52      -2.4504      2.00000
     53      -2.4215      2.00000
     54      -2.2547      2.00000
     55      -2.0284      2.00000
     56      -1.9385      2.00000
     57      -1.8448      2.00000
     58      -1.7531      2.00000
     59      -1.7302      2.00000
     60      -1.7006      2.00000
     61      -1.6344      2.00000
     62      -1.6008      2.00000
     63      -1.4959      2.00000
     64      -1.3857      2.00000
     65      -1.3606      2.00000
     66      -1.2509      2.00000
     67      -1.2101      2.00000
     68      -1.0471      2.00000
     69      -0.9319      2.00000
     70      -0.8922      2.00000
     71      -0.8241      2.00000
     72      -0.6746      2.00000
     73       2.1477      2.00000
     74       2.2499      2.00000
     75       2.3431      2.00000
     76       2.4351      2.00000
     77       2.4437      2.00000
     78       2.5473      2.00000
     79       4.5791      0.00000
     80       4.7402      0.00000
     81       4.8935      0.00000
     82       5.0579      0.00000
     83       5.0803      0.00000
     84       5.1570      0.00000
     85       5.3130      0.00000
     86       5.4224      0.00000
     87       5.4748      0.00000
     88       5.5289      0.00000
     89       5.5641      0.00000
     90       5.7290      0.00000
     91       6.0096      0.00000
     92       6.1568      0.00000
     93       6.2882      0.00000
     94       6.4275      0.00000
     95       6.5211      0.00000
     96       6.5986      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4786      2.00000
      2     -59.3723      2.00000
      3     -59.2816      2.00000
      4     -59.2096      2.00000
      5     -59.1895      2.00000
      6     -59.1013      2.00000
      7     -28.3444      2.00000
      8     -28.3308      2.00000
      9     -28.2416      2.00000
     10     -28.2284      2.00000
     11     -28.1900      2.00000
     12     -28.1505      2.00000
     13     -28.1370      2.00000
     14     -28.0869      2.00000
     15     -28.0725      2.00000
     16     -28.0620      2.00000
     17     -28.0586      2.00000
     18     -28.0452      2.00000
     19     -27.9956      2.00000
     20     -27.9678      2.00000
     21     -27.9576      2.00000
     22     -27.9213      2.00000
     23     -27.9038      2.00000
     24     -27.8163      2.00000
     25     -11.5583      2.00000
     26     -11.4681      2.00000
     27     -11.4378      2.00000
     28     -11.3856      2.00000
     29     -11.3554      2.00000
     30     -11.2928      2.00000
     31     -11.2629      2.00000
     32     -11.2330      2.00000
     33     -11.1960      2.00000
     34     -11.1468      2.00000
     35     -11.1412      2.00000
     36     -11.0657      2.00000
     37      -4.6121      2.00000
     38      -4.5262      2.00000
     39      -4.4383      2.00000
     40      -4.3440      2.00000
     41      -4.2537      2.00000
     42      -4.1996      2.00000
     43      -3.9540      2.00000
     44      -3.8780      2.00000
     45      -3.7932      2.00000
     46      -3.6946      2.00000
     47      -3.5886      2.00000
     48      -3.5386      2.00000
     49      -2.7641      2.00000
     50      -2.6254      2.00000
     51      -2.5104      2.00000
     52      -2.3815      2.00000
     53      -2.3259      2.00000
     54      -2.1911      2.00000
     55      -2.0586      2.00000
     56      -1.9793      2.00000
     57      -1.9115      2.00000
     58      -1.8412      2.00000
     59      -1.7814      2.00000
     60      -1.7320      2.00000
     61      -1.7196      2.00000
     62      -1.6577      2.00000
     63      -1.5688      2.00000
     64      -1.4687      2.00000
     65      -1.4666      2.00000
     66      -1.3366      2.00000
     67      -1.2842      2.00000
     68      -1.1164      2.00000
     69      -1.0049      2.00000
     70      -0.9559      2.00000
     71      -0.9002      2.00000
     72      -0.7681      2.00000
     73       2.1870      2.00000
     74       2.2974      2.00000
     75       2.3917      2.00000
     76       2.4859      2.00000
     77       2.4956      2.00000
     78       2.6080      2.00000
     79       4.8925      0.00000
     80       5.0307      0.00000
     81       5.1324      0.00000
     82       5.2103      0.00000
     83       5.2689      0.00000
     84       5.3764      0.00000
     85       5.4856      0.00000
     86       5.4877      0.00000
     87       5.5464      0.00000
     88       5.5782      0.00000
     89       5.6246      0.00000
     90       5.7928      0.00000
     91       5.9958      0.00000
     92       6.0958      0.00000
     93       6.1895      0.00000
     94       6.2692      0.00000
     95       6.3485      0.00000
     96       6.4168      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4801      2.00000
      2     -59.3738      2.00000
      3     -59.2831      2.00000
      4     -59.2111      2.00000
      5     -59.1910      2.00000
      6     -59.1028      2.00000
      7     -28.3551      2.00000
      8     -28.2949      2.00000
      9     -28.2523      2.00000
     10     -28.1924      2.00000
     11     -28.1781      2.00000
     12     -28.1611      2.00000
     13     -28.1009      2.00000
     14     -28.0831      2.00000
     15     -28.0750      2.00000
     16     -28.0693      2.00000
     17     -28.0261      2.00000
     18     -28.0092      2.00000
     19     -27.9837      2.00000
     20     -27.9784      2.00000
     21     -27.9216      2.00000
     22     -27.9095      2.00000
     23     -27.8919      2.00000
     24     -27.8043      2.00000
     25     -11.9139      2.00000
     26     -11.8055      2.00000
     27     -11.7228      2.00000
     28     -11.6552      2.00000
     29     -11.6064      2.00000
     30     -11.5631      2.00000
     31     -11.5396      2.00000
     32     -11.4853      2.00000
     33     -11.4191      2.00000
     34     -11.3320      2.00000
     35     -11.3223      2.00000
     36     -11.2213      2.00000
     37      -3.9282      2.00000
     38      -3.8737      2.00000
     39      -3.7824      2.00000
     40      -3.6897      2.00000
     41      -3.5776      2.00000
     42      -3.5568      2.00000
     43      -3.4399      2.00000
     44      -3.3618      2.00000
     45      -3.2750      2.00000
     46      -3.2188      2.00000
     47      -3.1061      2.00000
     48      -2.9813      2.00000
     49      -2.9758      2.00000
     50      -2.8384      2.00000
     51      -2.7169      2.00000
     52      -2.6378      2.00000
     53      -2.5855      2.00000
     54      -2.4277      2.00000
     55      -2.0944      2.00000
     56      -1.9638      2.00000
     57      -1.8752      2.00000
     58      -1.7861      2.00000
     59      -1.7751      2.00000
     60      -1.6742      2.00000
     61      -1.6479      2.00000
     62      -1.5752      2.00000
     63      -1.4858      2.00000
     64      -1.3873      2.00000
     65      -1.3345      2.00000
     66      -1.2570      2.00000
     67      -1.0706      2.00000
     68      -0.9068      2.00000
     69      -0.7876      2.00000
     70      -0.7529      2.00000
     71      -0.6703      2.00000
     72      -0.5102      2.00000
     73       2.2074      2.00000
     74       2.3021      2.00000
     75       2.3951      2.00000
     76       2.4871      2.00000
     77       2.4976      2.00000
     78       2.5924      2.00000
     79       3.9986      0.00000
     80       4.2076      0.00000
     81       4.4299      0.00000
     82       4.5163      0.00000
     83       4.6924      0.00000
     84       4.9793      0.00000
     85       5.1313      0.00000
     86       5.2561      0.00000
     87       5.3625      0.00000
     88       5.4198      0.00000
     89       5.4572      0.00000
     90       5.5939      0.00000
     91       6.3220      0.00000
     92       6.3889      0.00000
     93       6.4724      0.00000
     94       6.5513      0.00000
     95       6.6023      0.00000
     96       6.6184      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4791      2.00000
      2     -59.3728      2.00000
      3     -59.2821      2.00000
      4     -59.2101      2.00000
      5     -59.1900      2.00000
      6     -59.1018      2.00000
      7     -28.3480      2.00000
      8     -28.3080      2.00000
      9     -28.2452      2.00000
     10     -28.2055      2.00000
     11     -28.1970      2.00000
     12     -28.1540      2.00000
     13     -28.1141      2.00000
     14     -28.0940      2.00000
     15     -28.0761      2.00000
     16     -28.0621      2.00000
     17     -28.0392      2.00000
     18     -28.0224      2.00000
     19     -28.0026      2.00000
     20     -27.9713      2.00000
     21     -27.9348      2.00000
     22     -27.9283      2.00000
     23     -27.9108      2.00000
     24     -27.8233      2.00000
     25     -11.6925      2.00000
     26     -11.5924      2.00000
     27     -11.5293      2.00000
     28     -11.4870      2.00000
     29     -11.4347      2.00000
     30     -11.3953      2.00000
     31     -11.3540      2.00000
     32     -11.3384      2.00000
     33     -11.2751      2.00000
     34     -11.2146      2.00000
     35     -11.2082      2.00000
     36     -11.1192      2.00000
     37      -4.1667      2.00000
     38      -4.1068      2.00000
     39      -4.0150      2.00000
     40      -3.9231      2.00000
     41      -3.8246      2.00000
     42      -3.7899      2.00000
     43      -3.6361      2.00000
     44      -3.5766      2.00000
     45      -3.5025      2.00000
     46      -3.4081      2.00000
     47      -3.2709      2.00000
     48      -3.2601      2.00000
     49      -2.9223      2.00000
     50      -2.7736      2.00000
     51      -2.6537      2.00000
     52      -2.5429      2.00000
     53      -2.4499      2.00000
     54      -2.4110      2.00000
     55      -2.1705      2.00000
     56      -2.1234      2.00000
     57      -2.0502      2.00000
     58      -2.0143      2.00000
     59      -1.9607      2.00000
     60      -1.9290      2.00000
     61      -1.9280      2.00000
     62      -1.8623      2.00000
     63      -1.8245      2.00000
     64      -1.7483      2.00000
     65      -1.7383      2.00000
     66      -1.6414      2.00000
     67      -1.1951      2.00000
     68      -1.0404      2.00000
     69      -0.9272      2.00000
     70      -0.8724      2.00000
     71      -0.8170      2.00000
     72      -0.6669      2.00000
     73       2.3422      2.00000
     74       2.4357      2.00000
     75       2.5287      2.00000
     76       2.6198      2.00000
     77       2.6271      2.00000
     78       2.7220      2.00000
     79       4.3612      0.00000
     80       4.5285      0.00000
     81       4.6942      0.00000
     82       4.8804      0.00000
     83       4.8853      0.00000
     84       4.9998      0.00000
     85       5.1607      0.00000
     86       5.2242      0.00000
     87       5.3196      0.00000
     88       5.3628      0.00000
     89       5.4402      0.00000
     90       5.5926      0.00000
     91       6.3411      0.00000
     92       6.4638      0.00000
     93       6.5378      0.00000
     94       6.6396      0.00000
     95       6.6982      0.00000
     96       6.7621      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4785      2.00000
      2     -59.3721      2.00000
      3     -59.2815      2.00000
      4     -59.2095      2.00000
      5     -59.1893      2.00000
      6     -59.1011      2.00000
      7     -28.3434      2.00000
      8     -28.3154      2.00000
      9     -28.2406      2.00000
     10     -28.2130      2.00000
     11     -28.2105      2.00000
     12     -28.1494      2.00000
     13     -28.1215      2.00000
     14     -28.1075      2.00000
     15     -28.0715      2.00000
     16     -28.0575      2.00000
     17     -28.0467      2.00000
     18     -28.0298      2.00000
     19     -28.0162      2.00000
     20     -27.9667      2.00000
     21     -27.9422      2.00000
     22     -27.9418      2.00000
     23     -27.9244      2.00000
     24     -27.8368      2.00000
     25     -11.5341      2.00000
     26     -11.4442      2.00000
     27     -11.4181      2.00000
     28     -11.3654      2.00000
     29     -11.3338      2.00000
     30     -11.2721      2.00000
     31     -11.2417      2.00000
     32     -11.2086      2.00000
     33     -11.1770      2.00000
     34     -11.1296      2.00000
     35     -11.1191      2.00000
     36     -11.0488      2.00000
     37      -4.3411      2.00000
     38      -4.2636      2.00000
     39      -4.1757      2.00000
     40      -4.0831      2.00000
     41      -3.9875      2.00000
     42      -3.9437      2.00000
     43      -3.8139      2.00000
     44      -3.7582      2.00000
     45      -3.6736      2.00000
     46      -3.5776      2.00000
     47      -3.4703      2.00000
     48      -3.4370      2.00000
     49      -2.8051      2.00000
     50      -2.6825      2.00000
     51      -2.5913      2.00000
     52      -2.5093      2.00000
     53      -2.3938      2.00000
     54      -2.3802      2.00000
     55      -2.3424      2.00000
     56      -2.2904      2.00000
     57      -2.2261      2.00000
     58      -2.1698      2.00000
     59      -2.1154      2.00000
     60      -2.0538      2.00000
     61      -2.0079      2.00000
     62      -1.9834      2.00000
     63      -1.9830      2.00000
     64      -1.9399      2.00000
     65      -1.8757      2.00000
     66      -1.8101      2.00000
     67      -1.2728      2.00000
     68      -1.1253      2.00000
     69      -1.0213      2.00000
     70      -0.9491      2.00000
     71      -0.9195      2.00000
     72      -0.7845      2.00000
     73       2.4629      2.00000
     74       2.5690      2.00000
     75       2.6623      2.00000
     76       2.7549      2.00000
     77       2.7628      2.00000
     78       2.8704      2.00000
     79       4.7381      0.00000
     80       4.8322      0.00000
     81       4.9215      0.00000
     82       4.9630      0.00000
     83       5.0418      0.00000
     84       5.1744      0.00000
     85       5.2998      0.00000
     86       5.3053      0.00000
     87       5.3073      0.00000
     88       5.3947      0.00000
     89       5.4745      0.00000
     90       5.6125      0.00000
     91       6.0585      0.00000
     92       6.1492      0.00000
     93       6.2695      0.00000
     94       6.3785      0.00000
     95       6.4343      0.00000
     96       6.4798      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4782      2.00000
      2     -59.3719      2.00000
      3     -59.2812      2.00000
      4     -59.2092      2.00000
      5     -59.1891      2.00000
      6     -59.1009      2.00000
      7     -28.3418      2.00000
      8     -28.3178      2.00000
      9     -28.2390      2.00000
     10     -28.2154      2.00000
     11     -28.2153      2.00000
     12     -28.1478      2.00000
     13     -28.1239      2.00000
     14     -28.1124      2.00000
     15     -28.0699      2.00000
     16     -28.0559      2.00000
     17     -28.0490      2.00000
     18     -28.0321      2.00000
     19     -28.0211      2.00000
     20     -27.9651      2.00000
     21     -27.9468      2.00000
     22     -27.9446      2.00000
     23     -27.9293      2.00000
     24     -27.8417      2.00000
     25     -11.4748      2.00000
     26     -11.3947      2.00000
     27     -11.3768      2.00000
     28     -11.3339      2.00000
     29     -11.2853      2.00000
     30     -11.2389      2.00000
     31     -11.1942      2.00000
     32     -11.1563      2.00000
     33     -11.1470      2.00000
     34     -11.1014      2.00000
     35     -11.0828      2.00000
     36     -11.0219      2.00000
     37      -4.4047      2.00000
     38      -4.3200      2.00000
     39      -4.2330      2.00000
     40      -4.1399      2.00000
     41      -4.0449      2.00000
     42      -3.9973      2.00000
     43      -3.8811      2.00000
     44      -3.8233      2.00000
     45      -3.7362      2.00000
     46      -3.6400      2.00000
     47      -3.5412      2.00000
     48      -3.5016      2.00000
     49      -2.7793      2.00000
     50      -2.6307      2.00000
     51      -2.5736      2.00000
     52      -2.5151      2.00000
     53      -2.4775      2.00000
     54      -2.3927      2.00000
     55      -2.3334      2.00000
     56      -2.3203      2.00000
     57      -2.3113      2.00000
     58      -2.2207      2.00000
     59      -2.1954      2.00000
     60      -2.0767      2.00000
     61      -2.0537      2.00000
     62      -2.0320      2.00000
     63      -1.9961      2.00000
     64      -1.9722      2.00000
     65      -1.8949      2.00000
     66      -1.8389      2.00000
     67      -1.3000      2.00000
     68      -1.1532      2.00000
     69      -1.0550      2.00000
     70      -0.9754      2.00000
     71      -0.9557      2.00000
     72      -0.8303      2.00000
     73       2.5166      2.00000
     74       2.6282      2.00000
     75       2.7229      2.00000
     76       2.8172      2.00000
     77       2.8264      2.00000
     78       2.9410      2.00000
     79       4.7782      0.00000
     80       4.8877      0.00000
     81       4.9639      0.00000
     82       5.0652      0.00000
     83       5.2773      0.00000
     84       5.2801      0.00000
     85       5.2961      0.00000
     86       5.3551      0.00000
     87       5.4479      0.00000
     88       5.5548      0.00000
     89       5.5651      0.00000
     90       5.6331      0.00000
     91       5.8445      0.00000
     92       5.9036      0.00000
     93       6.0586      0.00000
     94       6.1518      0.00000
     95       6.2703      0.00000
     96       6.3162      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4784      2.00000
      2     -59.3721      2.00000
      3     -59.2814      2.00000
      4     -59.2094      2.00000
      5     -59.1893      2.00000
      6     -59.1011      2.00000
      7     -28.3431      2.00000
      8     -28.3073      2.00000
      9     -28.2402      2.00000
     10     -28.2204      2.00000
     11     -28.2049      2.00000
     12     -28.1491      2.00000
     13     -28.1174      2.00000
     14     -28.1134      2.00000
     15     -28.0711      2.00000
     16     -28.0572      2.00000
     17     -28.0386      2.00000
     18     -28.0261      2.00000
     19     -28.0217      2.00000
     20     -27.9664      2.00000
     21     -27.9517      2.00000
     22     -27.9343      2.00000
     23     -27.9341      2.00000
     24     -27.8467      2.00000
     25     -11.5264      2.00000
     26     -11.4364      2.00000
     27     -11.4114      2.00000
     28     -11.3587      2.00000
     29     -11.3265      2.00000
     30     -11.2652      2.00000
     31     -11.2345      2.00000
     32     -11.2006      2.00000
     33     -11.1705      2.00000
     34     -11.1236      2.00000
     35     -11.1115      2.00000
     36     -11.0428      2.00000
     37      -4.1808      2.00000
     38      -4.1173      2.00000
     39      -4.0302      2.00000
     40      -3.9375      2.00000
     41      -3.8370      2.00000
     42      -3.8069      2.00000
     43      -3.7344      2.00000
     44      -3.6950      2.00000
     45      -3.6115      2.00000
     46      -3.5154      2.00000
     47      -3.4088      2.00000
     48      -3.3895      2.00000
     49      -2.8767      2.00000
     50      -2.7921      2.00000
     51      -2.6880      2.00000
     52      -2.6636      2.00000
     53      -2.5586      2.00000
     54      -2.5263      2.00000
     55      -2.4261      2.00000
     56      -2.4052      2.00000
     57      -2.3600      2.00000
     58      -2.2978      2.00000
     59      -2.2254      2.00000
     60      -2.1667      2.00000
     61      -2.1437      2.00000
     62      -2.1298      2.00000
     63      -2.0972      2.00000
     64      -2.0271      2.00000
     65      -1.9886      2.00000
     66      -1.9538      2.00000
     67      -1.2611      2.00000
     68      -1.1263      2.00000
     69      -1.0239      2.00000
     70      -0.9455      2.00000
     71      -0.9243      2.00000
     72      -0.7897      2.00000
     73       2.5883      2.00000
     74       2.6878      2.00000
     75       2.7799      2.00000
     76       2.8716      2.00000
     77       2.8788      2.00000
     78       2.9778      2.00000
     79       4.6536      0.00000
     80       4.7109      0.00000
     81       4.8239      0.00000
     82       4.8466      0.00000
     83       4.9379      0.00000
     84       5.0656      0.00000
     85       5.1687      0.00000
     86       5.1988      0.00000
     87       5.2196      0.00000
     88       5.2759      0.00000
     89       5.3544      0.00000
     90       5.5076      0.00000
     91       6.1073      0.00000
     92       6.2640      0.00000
     93       6.3780      0.00000
     94       6.4253      0.00000
     95       6.4693      0.00000
     96       6.5387      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4780      2.00000
      2     -59.3717      2.00000
      3     -59.2810      2.00000
      4     -59.2090      2.00000
      5     -59.1889      2.00000
      6     -59.1007      2.00000
      7     -28.3404      2.00000
      8     -28.3034      2.00000
      9     -28.2376      2.00000
     10     -28.2363      2.00000
     11     -28.2010      2.00000
     12     -28.1464      2.00000
     13     -28.1334      2.00000
     14     -28.1095      2.00000
     15     -28.0685      2.00000
     16     -28.0545      2.00000
     17     -28.0420      2.00000
     18     -28.0347      2.00000
     19     -28.0178      2.00000
     20     -27.9676      2.00000
     21     -27.9637      2.00000
     22     -27.9502      2.00000
     23     -27.9302      2.00000
     24     -27.8627      2.00000
     25     -11.4304      2.00000
     26     -11.3611      2.00000
     27     -11.3410      2.00000
     28     -11.3076      2.00000
     29     -11.2461      2.00000
     30     -11.2126      2.00000
     31     -11.1551      2.00000
     32     -11.1213      2.00000
     33     -11.1161      2.00000
     34     -11.0768      2.00000
     35     -11.0526      2.00000
     36     -10.9965      2.00000
     37      -4.1550      2.00000
     38      -4.0821      2.00000
     39      -4.0002      2.00000
     40      -3.9090      2.00000
     41      -3.7994      2.00000
     42      -3.7885      2.00000
     43      -3.7756      2.00000
     44      -3.7570      2.00000
     45      -3.6631      2.00000
     46      -3.5671      2.00000
     47      -3.4839      2.00000
     48      -3.4585      2.00000
     49      -3.0055      2.00000
     50      -2.9740      2.00000
     51      -2.8900      2.00000
     52      -2.8011      2.00000
     53      -2.7041      2.00000
     54      -2.6679      2.00000
     55      -2.6430      2.00000
     56      -2.6014      2.00000
     57      -2.4995      2.00000
     58      -2.4306      2.00000
     59      -2.3839      2.00000
     60      -2.2349      2.00000
     61      -2.1985      2.00000
     62      -2.1725      2.00000
     63      -2.1593      2.00000
     64      -2.1044      2.00000
     65      -2.0205      2.00000
     66      -1.9623      2.00000
     67      -1.2883      2.00000
     68      -1.1698      2.00000
     69      -1.0775      2.00000
     70      -0.9834      2.00000
     71      -0.9832      2.00000
     72      -0.8649      2.00000
     73       2.7744      2.00000
     74       2.8795      2.00000
     75       2.9723      2.00000
     76       3.0648      2.00000
     77       3.0760      2.00000
     78       3.1814      2.00000
     79       4.6736      0.00000
     80       4.7286      0.00000
     81       4.8073      0.00000
     82       4.9023      0.00000
     83       5.0627      0.00000
     84       5.1074      0.00000
     85       5.1330      0.00000
     86       5.1442      0.00000
     87       5.2416      0.00000
     88       5.3162      0.00000
     89       5.3683      0.00000
     90       5.3939      0.00000
     91       5.7865      0.00000
     92       5.9942      0.00000
     93       6.0778      0.00000
     94       6.2818      0.00000
     95       6.2905      0.00000
     96       6.3416      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4779      2.00000
      2     -59.3715      2.00000
      3     -59.2809      2.00000
      4     -59.2089      2.00000
      5     -59.1888      2.00000
      6     -59.1006      2.00000
      7     -28.3394      2.00000
      8     -28.2945      2.00000
      9     -28.2500      2.00000
     10     -28.2365      2.00000
     11     -28.1921      2.00000
     12     -28.1471      2.00000
     13     -28.1454      2.00000
     14     -28.1007      2.00000
     15     -28.0675      2.00000
     16     -28.0557      2.00000
     17     -28.0535      2.00000
     18     -28.0257      2.00000
     19     -28.0089      2.00000
     20     -27.9813      2.00000
     21     -27.9639      2.00000
     22     -27.9627      2.00000
     23     -27.9213      2.00000
     24     -27.8764      2.00000
     25     -11.3920      2.00000
     26     -11.3363      2.00000
     27     -11.3160      2.00000
     28     -11.2826      2.00000
     29     -11.2188      2.00000
     30     -11.1883      2.00000
     31     -11.1274      2.00000
     32     -11.0977      2.00000
     33     -11.0837      2.00000
     34     -11.0580      2.00000
     35     -11.0328      2.00000
     36     -10.9753      2.00000
     37      -3.9862      2.00000
     38      -3.9741      2.00000
     39      -3.8837      2.00000
     40      -3.7900      2.00000
     41      -3.7461      2.00000
     42      -3.7273      2.00000
     43      -3.6708      2.00000
     44      -3.6489      2.00000
     45      -3.6290      2.00000
     46      -3.5149      2.00000
     47      -3.4826      2.00000
     48      -3.4694      2.00000
     49      -3.2307      2.00000
     50      -3.2203      2.00000
     51      -3.1336      2.00000
     52      -3.0314      2.00000
     53      -2.9147      2.00000
     54      -2.9088      2.00000
     55      -2.7903      2.00000
     56      -2.6872      2.00000
     57      -2.5969      2.00000
     58      -2.5160      2.00000
     59      -2.3953      2.00000
     60      -2.3205      2.00000
     61      -2.2357      2.00000
     62      -2.2109      2.00000
     63      -2.1610      2.00000
     64      -2.1231      2.00000
     65      -2.0344      2.00000
     66      -1.9695      2.00000
     67      -1.2866      2.00000
     68      -1.1869      2.00000
     69      -1.0971      2.00000
     70      -1.0054      2.00000
     71      -0.9944      2.00000
     72      -0.8959      2.00000
     73       2.9320      2.00000
     74       3.0297      2.00000
     75       3.1218      2.00000
     76       3.2128      2.00000
     77       3.2289      2.00000
     78       3.3269      2.00000
     79       4.6085      0.00000
     80       4.6779      0.00000
     81       4.7623      0.00000
     82       4.8572      0.00000
     83       4.9226      0.00000
     84       5.0254      0.00000
     85       5.0715      0.00000
     86       5.0930      0.00000
     87       5.1312      0.00000
     88       5.1989      0.00000
     89       5.2037      0.00000
     90       5.2987      0.00000
     91       5.8939      0.00000
     92       6.0111      0.00000
     93       6.0387      0.00000
     94       6.1886      0.00000
     95       6.2498      0.00000
     96       6.4172      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
 65.815  69.438  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.438  73.264  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.006  -0.000  -0.000  22.664  -0.000  -0.000
  0.081   0.086  -0.000  17.006   0.000  -0.000  22.664   0.000
  0.000   0.000  -0.000   0.000  17.006  -0.000   0.000  22.664
 -0.000  -0.000  22.664  -0.000  -0.000  30.215  -0.000  -0.000
  0.109   0.115  -0.000  22.664   0.000  -0.000  30.215   0.000
  0.000   0.000  -0.000   0.000  22.664  -0.000   0.000  30.215
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
 -0.000  -0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
  0.000   0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.857  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910  -0.000  -0.000  -0.942   0.000   0.000  -0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.933   0.000   0.000  -1.145   0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246  -0.000   0.000  -1.267   0.000  -0.000   0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145   0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.857  -0.942  -0.000  -1.267   0.000   0.000   0.489   0.000   0.000   0.000  -0.072  -0.000   0.000
  0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000  -0.000   0.171   0.000   0.000  -0.045   0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000   0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.510   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    0.6848: real time    0.6862
    FORLOC:  cpu time    0.0117: real time    0.0117
    FORNL :  cpu time    6.4365: real time    6.4494
    STRESS:  cpu time   19.0042: real time   19.0423
    FORCOR:  cpu time    0.0919: real time    0.0921
    FORHAR:  cpu time    0.0306: real time    0.0307
    MIXING:  cpu time    0.0057: real time    0.0057
    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)   -5.11184

 E6    (eV) :    -2.0092
 E8    (eV) :    -3.1026
 % E8        : 60.69
    FORVDW:  cpu time    0.0678: real time    0.0680

  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  239421.90253239421.90253************    -0.00000     0.00000    -0.00000
  Hartree242075.26352242075.26352************     0.00000    -0.00000     0.00000
  E(xc)    -663.64943  -663.64943  -665.31525    -0.00000     0.00000    -0.00000
  Local  ************************484466.85500    -0.00013     0.00000    -0.00000
  n-local  1360.38446  1369.26001  1381.57697   -25.96572     0.19882    -0.02338
  augment  -408.20052  -408.20036  -408.96783     0.00014    -0.00000     0.00000
  Kinetic  2334.33932  2385.00453  2319.79961   -73.44094    -0.57013    -1.94898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65504    -4.65504    -4.26076    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16737    42.16737    45.84138     0.00000     0.00000    -0.00000
  in kB      75.77462    75.77462    82.37680     0.00000     0.00000    -0.00000
  external pressure =       77.98 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
 -----------------------------------------------------------------------------------------------
   0.101E-06 -.488E-07 0.405E+04   0.757E-07 -.422E-07 -.406E+04   -.347E-17 0.710E-17 0.811E+00   0.101E-07 -.582E-08 -.488E-01
   0.995E-07 -.149E-07 0.273E+04   0.794E-07 -.443E-07 -.273E+04   0.694E-17 -.141E-16 -.117E+01   0.742E-08 -.429E-08 0.408E-01
   -.752E-06 0.404E-06 0.255E+04   -.151E-06 0.889E-07 -.255E+04   0.217E-18 0.239E-17 0.110E+01   0.821E-08 -.474E-08 -.432E-01
   -.731E-06 0.428E-06 0.123E+04   -.154E-06 0.904E-07 -.122E+04   0.347E-16 0.136E-16 -.114E+01   0.870E-08 -.502E-08 0.436E-01
   0.898E-06 -.586E-06 0.104E+04   0.818E-07 -.458E-07 -.104E+04   0.976E-18 0.130E-17 0.108E+01   0.833E-08 -.481E-08 -.446E-01
   0.934E-06 -.562E-06 -.278E+03   0.795E-07 -.443E-07 0.281E+03   0.000E+00 -.280E-16 -.115E+01   0.866E-08 -.500E-08 0.437E-01
   0.777E-07 -.118E-06 -.462E+03   0.737E-07 -.411E-07 0.459E+03   -.108E-18 0.271E-17 0.108E+01   0.882E-08 -.509E-08 -.479E-01
   0.114E-06 -.872E-07 -.178E+04   0.792E-07 -.442E-07 0.178E+04   0.694E-17 -.230E-18 -.114E+01   0.886E-08 -.512E-08 0.441E-01
   -.753E-06 0.377E-06 -.197E+04   -.151E-06 0.886E-07 0.196E+04   0.217E-18 0.217E-17 0.108E+01   0.849E-08 -.490E-08 -.476E-01
   -.738E-06 0.428E-06 -.328E+04   -.148E-06 0.872E-07 0.329E+04   -.139E-16 0.679E-17 -.731E+00   0.128E-07 -.740E-08 0.582E-01
   0.926E-06 -.596E-06 -.126E+04   0.765E-07 -.426E-07 0.125E+04   0.347E-17 -.679E-17 0.747E+00   0.118E-07 -.683E-08 -.530E-01
   0.949E-06 -.572E-06 -.257E+04   0.757E-07 -.422E-07 0.258E+04   0.208E-16 -.710E-17 -.805E+00   0.125E-07 -.720E-08 0.520E-01
   -.285E-05 0.161E-05 0.582E+04   -.152E-06 0.849E-07 -.582E+04   -.694E-17 0.694E-17 0.291E-02   -.140E-07 0.809E-08 -.131E-01
   0.285E-05 -.167E-05 0.323E+04   0.297E-06 -.175E-06 -.323E+04   -.694E-17 -.629E-20 -.310E-01   -.111E-07 0.643E-08 0.297E-03
   -.580E-07 0.162E-07 0.654E+03   -.153E-06 0.852E-07 -.654E+03   0.000E+00 -.518E-20 -.256E-01   -.126E-07 0.725E-08 0.646E-03
   -.286E-05 0.164E-05 -.192E+04   -.153E-06 0.855E-07 0.192E+04   -.694E-17 0.693E-17 -.280E-01   -.944E-08 0.545E-08 -.179E-02
   0.289E-05 -.165E-05 -.450E+04   0.297E-06 -.174E-06 0.450E+04   0.000E+00 -.208E-16 -.338E-01   -.853E-08 0.492E-08 0.155E-01
   -.296E-07 0.227E-07 -.328E+04   -.152E-06 0.849E-07 0.328E+04   -.347E-17 0.138E-20 0.680E-02   -.158E-07 0.912E-08 -.149E-02
 -----------------------------------------------------------------------------------------------
   0.106E-05 -.980E-06 0.307E+00   0.730E-13 -.272E-12 0.909E-12   0.325E-16 -.271E-16 -.335E+00   0.432E-07 -.250E-07 -.266E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.942920
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751808
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.718739
      1.76964      1.02170     15.67418         0.000000      0.000000      1.750808
     -0.00000      2.04340     18.93305        -0.000000     -0.000000     -1.740075
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.737319
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.742354
      0.00000      0.00000     29.50328         0.000000      0.000000      1.746918
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.764886
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.019102
     -0.00000      2.04340     49.66285        -0.000000     -0.000000     -2.039138
     -0.00000      2.04340     53.32253         0.000000      0.000000      1.967041
      1.76964      1.02170      6.96105         0.000000     -0.000000     -0.040965
     -0.00000      2.04340     13.84784        -0.000000      0.000000      0.002549
      0.00000      0.00000     20.76013         0.000000      0.000000      0.000309
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.007547
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.040180
      0.00000      0.00000     51.49002         0.000000      0.000000      0.060949
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.030693


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54937619 eV

  energy  without entropy=     -107.54937619  energy(sigma->0) =     -107.54937619
 


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


    POTLOK:  cpu time    0.2912: real time    0.2916


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


     LOOP+:  cpu time  689.5876: real time  691.1147
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.510   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   113003. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4674. 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):      700.658
                            User time (sec):      676.855
                          System time (sec):       23.802
                         Elapsed time (sec):      702.693
  
                   Maximum memory used (kb):      238796.
                   Average memory used (kb):           0.
  
                          Minor page faults:        85219
                          Major page faults:            0
                 Voluntary context switches:          729
