 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  00:52:22
 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_d4              
  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  0.531-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.576-  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  0.553-  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_d4              

 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  0.53126020
   0.33333333  0.66666667  0.57578869
   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  0.55349196
 
 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 43.66285025
  -0.00000000  2.04339972 47.32252757
   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 45.49001938
 


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


 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   :       9902.53 KBytes
  max/ min on nodes  :       2520.27       2427.23


 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   112993. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4664. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ =269
  (NGX  = 48   NGY  = 48   NGZ  =***)
  gives a total of  32549 points

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


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


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


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


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

    FEWALD:  cpu time    0.0027: real time    0.0043


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


    POTLOK:  cpu time    0.1110: real time    0.1130
    SETDIJ:  cpu time    0.2218: real time    0.2249
     EDDAV:  cpu time   26.1584: real time   26.2057
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   26.4931: real time   26.5455

 eigenvalue-minimisations  :  8568
 total energy-change (2. order) : 0.1228614E+04  (-0.6622241E+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  =    287607.77175222
  -Hartree energ DENC   =   -298102.78909441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68971758
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01173921
  eigenvalues    EBANDS =      -871.87791160
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1228.61404665 eV

  energy without entropy =     1228.62578587  energy(sigma->0) =     1228.61991626


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




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


     EDDAV:  cpu time   27.7573: real time   27.8072
       DOS:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   27.7636: real time   27.8135

 eigenvalue-minimisations  :  9032
 total energy-change (2. order) :-0.1225303E+04  (-0.1195446E+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  =    287607.77175222
  -Hartree energ DENC   =   -298102.78909441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68971758
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00099572
  eigenvalues    EBANDS =     -2097.19209437
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.31060738 eV

  energy without entropy =        3.31160310  energy(sigma->0) =        3.31110524


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




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


     EDDAV:  cpu time   26.1121: real time   26.1593
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.1129: real time   26.1601

 eigenvalue-minimisations  :  8432
 total energy-change (2. order) :-0.1063927E+03  (-0.1054939E+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  =    287607.77175222
  -Hartree energ DENC   =   -298102.78909441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68971758
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.58582807
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.08213060 eV

  energy without entropy =     -103.08213060  energy(sigma->0) =     -103.08213060


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




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


     EDDAV:  cpu time   28.8337: real time   28.8807
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   28.8346: real time   28.8817

 eigenvalue-minimisations  :  9480
 total energy-change (2. order) :-0.4271420E+01  (-0.4250788E+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  =    287607.77175222
  -Hartree energ DENC   =   -298102.78909441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68971758
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.85724821
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35355074 eV

  energy without entropy =     -107.35355074  energy(sigma->0) =     -107.35355074


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




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


     EDDAV:  cpu time   29.6378: real time   29.6853
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.7253: real time    0.7264
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   30.3677: real time   30.4163

 eigenvalue-minimisations  :  9872
 total energy-change (2. order) :-0.1348739E+00  (-0.1346164E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8326629 magnetization 

 Broyden mixing:
  rms(total) = 0.23292E+01    rms(broyden)= 0.23292E+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  =    287607.77175222
  -Hartree energ DENC   =   -298102.78909441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68971758
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.99212208
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48842461 eV

  energy without entropy =     -107.48842461  energy(sigma->0) =     -107.48842461


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




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


    POTLOK:  cpu time    0.0945: real time    0.0959
    SETDIJ:  cpu time    0.2264: real time    0.2268
     EDDAV:  cpu time   25.3899: real time   25.4316
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.7235: real time    0.7245
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   26.4389: real time   26.4832

 eigenvalue-minimisations  :  8384
 total energy-change (2. order) : 0.1858236E+01  (-0.1145471E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7738763 magnetization 

 Broyden mixing:
  rms(total) = 0.18663E+01    rms(broyden)= 0.18663E+01
  rms(prec ) = 0.18695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4234
  4.4234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298139.04211629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33171068
  PAW double counting   =      9722.96219020    -9266.87821380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.48501126
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.63018858 eV

  energy without entropy =     -105.63018858  energy(sigma->0) =     -105.63018858


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




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


    POTLOK:  cpu time    0.0956: real time    0.0957
    SETDIJ:  cpu time    0.2245: real time    0.2247
     EDDAV:  cpu time   25.0382: real time   25.0783
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7126: real time    0.7133
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   26.0760: real time   26.1171

 eigenvalue-minimisations  :  8152
 total energy-change (2. order) : 0.2918661E+01  (-0.1175572E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4583451 magnetization 

 Broyden mixing:
  rms(total) = 0.71858E+00    rms(broyden)= 0.71857E+00
  rms(prec ) = 0.72014E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9587
  1.3589  6.5584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298224.87768822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.06959514
  PAW double counting   =     10750.38670961   -10298.23304035
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =     -2074.53835589
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71152796 eV

  energy without entropy =     -102.71152783  energy(sigma->0) =     -102.71152789


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




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


    POTLOK:  cpu time    0.0990: real time    0.1012
    SETDIJ:  cpu time    0.2255: real time    0.2284
     EDDAV:  cpu time   26.4909: real time   26.5334
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.7236: real time    0.7246
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   27.5444: real time   27.5930

 eigenvalue-minimisations  :  8784
 total energy-change (2. order) : 0.3350398E-01  (-0.3282756E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2180375 magnetization 

 Broyden mixing:
  rms(total) = 0.49249E+00    rms(broyden)= 0.49249E+00
  rms(prec ) = 0.49381E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5221
  8.1304  1.2180  1.2180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298207.68244787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49085147
  PAW double counting   =     11408.40110897   -10958.06679012
  entropy T*S    EENTRO =        -0.00001175
  eigenvalues    EBANDS =     -2089.30198656
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67802398 eV

  energy without entropy =     -102.67801223  energy(sigma->0) =     -102.67801811


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




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


    POTLOK:  cpu time    0.0970: real time    0.0977
    SETDIJ:  cpu time    0.2269: real time    0.2305
     EDDAV:  cpu time   28.7917: real time   28.8366
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7154: real time    0.7162
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   29.8355: real time   29.8856

 eigenvalue-minimisations  :  9736
 total energy-change (2. order) :-0.1532227E+00  (-0.4665440E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0891863 magnetization 

 Broyden mixing:
  rms(total) = 0.35958E+00    rms(broyden)= 0.35958E+00
  rms(prec ) = 0.36145E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4436
  9.0926  1.0454  1.8181  1.8181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298200.95184258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32823743
  PAW double counting   =     11851.39395406   -11401.74370265
  entropy T*S    EENTRO =        -0.00001250
  eigenvalues    EBANDS =     -2095.33913232
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83124668 eV

  energy without entropy =     -102.83123418  energy(sigma->0) =     -102.83124043


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




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


    POTLOK:  cpu time    0.0917: real time    0.0919
    SETDIJ:  cpu time    0.2250: real time    0.2252
     EDDAV:  cpu time   25.1755: real time   25.2161
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7286: real time    0.7293
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   26.2268: real time   26.2686

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.1777684E+00  (-0.1605771E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1239450 magnetization 

 Broyden mixing:
  rms(total) = 0.24979E+00    rms(broyden)= 0.24979E+00
  rms(prec ) = 0.25117E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6843
  9.8635  4.5656  2.0206  0.9860  0.9860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298188.59674363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56428146
  PAW double counting   =     12183.13370409   -11733.00368075
  entropy T*S    EENTRO =        -0.00000063
  eigenvalues    EBANDS =     -2108.23229076
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65347832 eV

  energy without entropy =     -102.65347769  energy(sigma->0) =     -102.65347801


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




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


    POTLOK:  cpu time    0.0960: real time    0.0961
    SETDIJ:  cpu time    0.2251: real time    0.2253
     EDDAV:  cpu time   25.2241: real time   25.2671
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7455: real time    0.7467
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   26.2959: real time   26.3405

 eigenvalue-minimisations  :  8104
 total energy-change (2. order) : 0.2193621E+00  (-0.8626349E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3249116 magnetization 

 Broyden mixing:
  rms(total) = 0.14781E+00    rms(broyden)= 0.14781E+00
  rms(prec ) = 0.14785E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1187
  9.8723  4.5595  2.0825  0.9755  0.9755  0.2470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298181.59863618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19250457
  PAW double counting   =     12479.89381575   -12028.26408323
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.13896900
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43411620 eV

  energy without entropy =     -102.43411619  energy(sigma->0) =     -102.43411620


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




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


    POTLOK:  cpu time    0.0924: real time    0.0967
    SETDIJ:  cpu time    0.2414: real time    0.2455
     EDDAV:  cpu time   26.8738: real time   26.9198
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7257: real time    0.7266
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   27.9386: real time   27.9940

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) :-0.9158150E-02  (-0.8948468E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3379601 magnetization 

 Broyden mixing:
  rms(total) = 0.48766E-01    rms(broyden)= 0.48766E-01
  rms(prec ) = 0.49025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7089
  9.3708  4.6895  1.9941  0.9489  0.9489  0.5050  0.5050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298182.67458496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20456125
  PAW double counting   =     12486.45334281   -12034.80654196
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.10130336
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44327435 eV

  energy without entropy =     -102.44327434  energy(sigma->0) =     -102.44327434


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




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


    POTLOK:  cpu time    0.0959: real time    0.0966
    SETDIJ:  cpu time    0.2345: real time    0.2348
     EDDAV:  cpu time   25.7628: real time   25.8067
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7082: real time    0.7093
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   26.8072: real time   26.8532

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) : 0.4096080E-02  (-0.8961624E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3371159 magnetization 

 Broyden mixing:
  rms(total) = 0.68603E-01    rms(broyden)= 0.68603E-01
  rms(prec ) = 0.68643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6523
  9.3894  4.3855  2.3267  1.4594  1.4594  0.9171  0.9171  0.3637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298179.26498949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19221215
  PAW double counting   =     12422.42321471   -11970.75630153
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.51456599
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43917827 eV

  energy without entropy =     -102.43917826  energy(sigma->0) =     -102.43917827


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.2268: real time    0.2271
     EDDAV:  cpu time   25.9594: real time   26.0032
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.8848: real time    0.8858
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   27.1739: real time   27.2191

 eigenvalue-minimisations  :  8640
 total energy-change (2. order) :-0.9862264E-04  (-0.2314933E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3251824 magnetization 

 Broyden mixing:
  rms(total) = 0.46499E-01    rms(broyden)= 0.46499E-01
  rms(prec ) = 0.46548E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0000
 10.1037  6.0552  4.3759  1.5869  1.5869  1.1070  0.9477  0.8622  0.3748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298180.13809753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18596671
  PAW double counting   =     12419.66223636   -11968.04409910
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.58653520
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43927689 eV

  energy without entropy =     -102.43927688  energy(sigma->0) =     -102.43927689


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




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


    POTLOK:  cpu time    0.1147: real time    0.1149
    SETDIJ:  cpu time    0.3020: real time    0.3022
     EDDAV:  cpu time   25.0404: real time   25.0821
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7247: real time    0.7257
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   26.1876: real time   26.2309

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.7794708E-03  (-0.6507580E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3258670 magnetization 

 Broyden mixing:
  rms(total) = 0.35601E-01    rms(broyden)= 0.35601E-01
  rms(prec ) = 0.35610E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0155
  9.9157  7.7523  4.7397  1.8841  1.3343  1.3343  1.0555  0.8829  0.8829  0.3731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298180.23729263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25576211
  PAW double counting   =     12456.76093664   -12005.05733110
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.64182433
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43849742 eV

  energy without entropy =     -102.43849742  energy(sigma->0) =     -102.43849742


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




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


    POTLOK:  cpu time    0.0974: real time    0.0992
    SETDIJ:  cpu time    0.2346: real time    0.2349
     EDDAV:  cpu time   27.0790: real time   27.1266
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7279: real time    0.7290
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   28.1456: real time   28.1962

 eigenvalue-minimisations  :  9104
 total energy-change (2. order) :-0.1480958E-03  (-0.1252354E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3164604 magnetization 

 Broyden mixing:
  rms(total) = 0.34419E-01    rms(broyden)= 0.34419E-01
  rms(prec ) = 0.34437E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7814
  9.9535  7.7413  4.8089  1.8680  1.3231  1.3231  1.1183  0.8878  0.8878  0.3722
  0.3111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298180.31687130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24961506
  PAW double counting   =     12441.84146496   -11990.16745603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.52665008
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43864552 eV

  energy without entropy =     -102.43864551  energy(sigma->0) =     -102.43864552


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




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


    POTLOK:  cpu time    0.0974: real time    0.0984
    SETDIJ:  cpu time    0.2381: real time    0.2412
     EDDAV:  cpu time   26.1583: real time   26.2015
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7396: real time    0.7405
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   27.2387: real time   27.2869

 eigenvalue-minimisations  :  8608
 total energy-change (2. order) : 0.1823541E-05  (-0.1025207E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3152373 magnetization 

 Broyden mixing:
  rms(total) = 0.34176E-01    rms(broyden)= 0.34176E-01
  rms(prec ) = 0.34194E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6091
  9.9051  7.7247  4.7755  1.9099  1.3443  1.3443  1.0773  0.8846  0.8846  0.3731
  0.5427  0.5427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298180.37874964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24762829
  PAW double counting   =     12442.63259979   -11990.96478776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.45658626
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43864369 eV

  energy without entropy =     -102.43864369  energy(sigma->0) =     -102.43864369


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




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


    POTLOK:  cpu time    0.0936: real time    0.0937
    SETDIJ:  cpu time    0.2415: real time    0.2418
     EDDAV:  cpu time   24.0771: real time   24.1169
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7249: real time    0.7258
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   25.1432: real time   25.1843

 eigenvalue-minimisations  :  7768
 total energy-change (2. order) : 0.1514692E-04  (-0.1960529E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3158139 magnetization 

 Broyden mixing:
  rms(total) = 0.34920E-01    rms(broyden)= 0.34920E-01
  rms(prec ) = 0.34938E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8997
  9.6506  8.7050  5.1123  4.1134  2.0045  2.0045  1.1556  1.1556  1.0504  0.8799
  0.8799  0.3733  0.6106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298180.17848157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24790531
  PAW double counting   =     12443.43534520   -11991.76482356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.65982582
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43862855 eV

  energy without entropy =     -102.43862854  energy(sigma->0) =     -102.43862855


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




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


    POTLOK:  cpu time    0.0940: real time    0.0941
    SETDIJ:  cpu time    0.2413: real time    0.2416
     EDDAV:  cpu time   25.2235: real time   25.2653
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7230: real time    0.7240
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   26.2882: real time   26.3315

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.1931050E-03  (-0.3772327E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3197865 magnetization 

 Broyden mixing:
  rms(total) = 0.25693E-01    rms(broyden)= 0.25693E-01
  rms(prec ) = 0.25699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8207
  9.8332  9.0428  5.1554  3.7465  2.6905  1.9496  1.1740  1.1740  0.3733  1.1086
  0.9118  0.9118  0.7093  0.7093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298179.79985287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24891457
  PAW double counting   =     12458.21928412   -12006.55110415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.03692900
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43843544 eV

  energy without entropy =     -102.43843544  energy(sigma->0) =     -102.43843544


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




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


    POTLOK:  cpu time    0.0924: real time    0.0926
    SETDIJ:  cpu time    0.2417: real time    0.2421
     EDDAV:  cpu time   24.5094: real time   24.5500
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7434: real time    0.7443
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   25.5934: real time   25.6355

 eigenvalue-minimisations  :  7944
 total energy-change (2. order) :-0.2130000E-06  (-0.9057055E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3212456 magnetization 

 Broyden mixing:
  rms(total) = 0.25004E-01    rms(broyden)= 0.25004E-01
  rms(prec ) = 0.25009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6854
 10.2378  8.6065  5.4098  4.1276  2.1032  2.1032  1.1587  1.1587  1.1425  0.9189
  0.9189  0.3733  0.7368  0.7368  0.5480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298179.77474702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24987742
  PAW double counting   =     12461.07108695   -12009.40388908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.06201582
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43843566 eV

  energy without entropy =     -102.43843565  energy(sigma->0) =     -102.43843565


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




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


    POTLOK:  cpu time    0.0936: real time    0.0971
    SETDIJ:  cpu time    0.2415: real time    0.2443
     EDDAV:  cpu time   24.8369: real time   24.8774
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7155: real time    0.7164
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   25.8945: real time   25.9422

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.8325131E-05  (-0.8275998E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3217452 magnetization 

 Broyden mixing:
  rms(total) = 0.23496E-01    rms(broyden)= 0.23496E-01
  rms(prec ) = 0.23500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5735
 10.2116  8.4117  5.6470  4.3044  2.0000  2.0000  1.1989  0.8768  0.8768  1.0320
  1.0320  0.9337  0.9337  0.3733  0.6718  0.6718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298179.83126183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25033057
  PAW double counting   =     12463.65948599   -12011.99215485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.00607909
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43842733 eV

  energy without entropy =     -102.43842733  energy(sigma->0) =     -102.43842733


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




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


    POTLOK:  cpu time    0.0971: real time    0.0972
    SETDIJ:  cpu time    0.2275: real time    0.2279
     EDDAV:  cpu time   20.5932: real time   20.6269
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7187: real time    0.7197
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   21.6431: real time   21.6782

 eigenvalue-minimisations  :  6344
 total energy-change (2. order) : 0.2749084E-05  (-0.2170042E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3220782 magnetization 

 Broyden mixing:
  rms(total) = 0.23280E-01    rms(broyden)= 0.23280E-01
  rms(prec ) = 0.23284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6813
 10.2494  8.3596  6.0172  4.4533  2.7757  2.7757  1.7101  1.3870  1.3870  0.3733
  0.9441  0.9441  1.0114  1.0114  0.8248  0.6792  0.6792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298179.82815239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24999744
  PAW double counting   =     12464.45362388   -12012.78625364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.00889175
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43842458 eV

  energy without entropy =     -102.43842458  energy(sigma->0) =     -102.43842458


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




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


    POTLOK:  cpu time    0.0915: real time    0.0917
    SETDIJ:  cpu time    0.2413: real time    0.2417
     EDDAV:  cpu time   22.8147: real time   22.8495
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7320: real time    0.7330
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   23.8866: real time   23.9230

 eigenvalue-minimisations  :  7312
 total energy-change (2. order) : 0.1087435E-04  (-0.4238250E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222118 magnetization 

 Broyden mixing:
  rms(total) = 0.20596E-01    rms(broyden)= 0.20596E-01
  rms(prec ) = 0.20599E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7564
 10.4233  8.8536  6.9641  4.8725  3.3676  3.3676  1.6676  1.4945  1.1894  1.1894
  0.3733  0.9848  0.9848  0.9265  0.8172  0.8172  0.6607  0.6607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298179.98730291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24954033
  PAW double counting   =     12466.61381324   -12014.94658049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.84913576
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43841371 eV

  energy without entropy =     -102.43841370  energy(sigma->0) =     -102.43841370


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




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


    POTLOK:  cpu time    0.0966: real time    0.0967
    SETDIJ:  cpu time    0.2372: real time    0.2376
     EDDAV:  cpu time   24.2269: real time   24.2654
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7337: real time    0.7346
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   25.3026: real time   25.3425

 eigenvalue-minimisations  :  7880
 total energy-change (2. order) : 0.7144949E-05  (-0.6565970E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3225320 magnetization 

 Broyden mixing:
  rms(total) = 0.18160E-01    rms(broyden)= 0.18160E-01
  rms(prec ) = 0.18163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6331
 10.4509  8.9835  6.2823  4.7167  3.3643  3.3643  1.6945  1.6945  0.3733  1.1242
  1.1242  1.0694  1.0694  0.9388  0.8781  0.8781  0.6911  0.6911  0.6399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298180.04552193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24939830
  PAW double counting   =     12469.15424415   -12017.48641751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.79136146
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43840656 eV

  energy without entropy =     -102.43840656  energy(sigma->0) =     -102.43840656


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




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


    POTLOK:  cpu time    0.0919: real time    0.0981
    SETDIJ:  cpu time    0.2412: real time    0.2414
     EDDAV:  cpu time   16.4967: real time   16.5230
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   16.8309: real time   16.8637

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1780390E-06  (-0.7044553E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3225320 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    287607.77175222
  -Hartree energ DENC   =   -298180.03395707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24957662
  PAW double counting   =     12469.20882200   -12017.54106990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.80303028
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43840674 eV

  energy without entropy =     -102.43840674  energy(sigma->0) =     -102.43840674


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8745       2 -94.8992       3 -94.8174       4 -94.7978       5 -94.7220
       6 -94.7048       7 -94.6300       8 -94.6138       9 -94.5382      10 -94.5065
      11 -94.5521      12 -94.5478      13 -68.1654      14 -68.0570      15 -67.9667
      16 -67.8744      17 -67.7865      18 -67.8436
 
 
 
 E-fermi :   3.4912     XC(G=0):  -5.5538     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4931      2.00000
      2     -59.3867      2.00000
      3     -59.2961      2.00000
      4     -59.2039      2.00000
      5     -59.1709      2.00000
      6     -59.1158      2.00000
      7     -28.4209      2.00000
      8     -28.3186      2.00000
      9     -28.2273      2.00000
     10     -28.1354      2.00000
     11     -28.0968      2.00000
     12     -28.0968      2.00000
     13     -28.0957      2.00000
     14     -28.0446      2.00000
     15     -27.9934      2.00000
     16     -27.9934      2.00000
     17     -27.9021      2.00000
     18     -27.9021      2.00000
     19     -27.8102      2.00000
     20     -27.8102      2.00000
     21     -27.7750      2.00000
     22     -27.7750      2.00000
     23     -27.7227      2.00000
     24     -27.7227      2.00000
     25     -13.3645      2.00000
     26     -13.2352      2.00000
     27     -13.1388      2.00000
     28     -13.0360      2.00000
     29     -12.9308      2.00000
     30     -12.8845      2.00000
     31     -12.5124      2.00000
     32     -12.3490      2.00000
     33     -12.2263      2.00000
     34     -12.1066      2.00000
     35     -12.0618      2.00000
     36     -11.9569      2.00000
     37      -5.0542      2.00000
     38      -4.8061      2.00000
     39      -4.5015      2.00000
     40      -4.1921      2.00000
     41      -4.1375      2.00000
     42      -3.7749      2.00000
     43      -2.3835      2.00000
     44      -1.8858      2.00000
     45      -1.3149      2.00000
     46      -1.3049      2.00000
     47      -0.7255      2.00000
     48      -0.2398      2.00000
     49      -0.1103      2.00000
     50      -0.1103      2.00000
     51      -0.0324      2.00000
     52      -0.0324      2.00000
     53       0.0607      2.00000
     54       0.0607      2.00000
     55       0.1513      2.00000
     56       0.1513      2.00000
     57       0.2397      2.00000
     58       0.2397      2.00000
     59       0.2573      2.00000
     60       0.2573      2.00000
     61       0.4573      2.00000
     62       0.4573      2.00000
     63       0.5403      2.00000
     64       0.5403      2.00000
     65       0.6327      2.00000
     66       0.6327      2.00000
     67       0.7255      2.00000
     68       0.7255      2.00000
     69       0.8121      2.00000
     70       0.8121      2.00000
     71       0.8367      2.00000
     72       0.8367      2.00000
     73       1.9845      2.00000
     74       2.2718      2.00000
     75       2.4420      2.00000
     76       2.5567      2.00000
     77       2.8025      2.00000
     78       3.0050      2.00000
     79       4.8028      0.00000
     80       4.8028      0.00000
     81       4.9038      0.00000
     82       4.9038      0.00000
     83       4.9214      0.00000
     84       4.9214      0.00000
     85       4.9956      0.00000
     86       4.9957      0.00000
     87       5.0315      0.00000
     88       5.0317      0.00000
     89       5.0897      0.00000
     90       5.0900      0.00000
     91       5.1228      0.00000
     92       5.1267      0.00000
     93       5.1857      0.00000
     94       5.1963      0.00000
     95       5.2163      0.00000
     96       5.2278      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4928      2.00000
      2     -59.3864      2.00000
      3     -59.2958      2.00000
      4     -59.2036      2.00000
      5     -59.1706      2.00000
      6     -59.1155      2.00000
      7     -28.4188      2.00000
      8     -28.3165      2.00000
      9     -28.2253      2.00000
     10     -28.1334      2.00000
     11     -28.1050      2.00000
     12     -28.0986      2.00000
     13     -28.0936      2.00000
     14     -28.0426      2.00000
     15     -28.0016      2.00000
     16     -27.9952      2.00000
     17     -27.9104      2.00000
     18     -27.9040      2.00000
     19     -27.8185      2.00000
     20     -27.8121      2.00000
     21     -27.7832      2.00000
     22     -27.7769      2.00000
     23     -27.7310      2.00000
     24     -27.7246      2.00000
     25     -13.3251      2.00000
     26     -13.1961      2.00000
     27     -13.0997      2.00000
     28     -12.9971      2.00000
     29     -12.8916      2.00000
     30     -12.8457      2.00000
     31     -12.4884      2.00000
     32     -12.3259      2.00000
     33     -12.2041      2.00000
     34     -12.0851      2.00000
     35     -12.0399      2.00000
     36     -11.9361      2.00000
     37      -5.0048      2.00000
     38      -4.7579      2.00000
     39      -4.4551      2.00000
     40      -4.1433      2.00000
     41      -4.0922      2.00000
     42      -3.7292      2.00000
     43      -2.3843      2.00000
     44      -1.8894      2.00000
     45      -1.3269      2.00000
     46      -1.3166      2.00000
     47      -0.7513      2.00000
     48      -0.3284      2.00000
     49      -0.2870      2.00000
     50      -0.2462      2.00000
     51      -0.1549      2.00000
     52      -0.1107      2.00000
     53      -0.0642      2.00000
     54      -0.0302      2.00000
     55       0.0255      2.00000
     56       0.0439      2.00000
     57       0.0618      2.00000
     58       0.1526      2.00000
     59       0.2428      2.00000
     60       0.2603      2.00000
     61       0.2953      2.00000
     62       0.3746      2.00000
     63       0.3831      2.00000
     64       0.4602      2.00000
     65       0.4749      2.00000
     66       0.5523      2.00000
     67       0.5673      2.00000
     68       0.6456      2.00000
     69       0.6511      2.00000
     70       0.6792      2.00000
     71       0.7306      2.00000
     72       0.7572      2.00000
     73       2.0110      2.00000
     74       2.2881      2.00000
     75       2.4626      2.00000
     76       2.5551      2.00000
     77       2.7836      2.00000
     78       2.9775      2.00000
     79       4.6822      0.00000
     80       4.7895      0.00000
     81       4.8073      0.00000
     82       4.8880      0.00000
     83       4.8972      0.00000
     84       4.9072      0.00000
     85       4.9713      0.00000
     86       4.9887      0.00000
     87       4.9892      0.00000
     88       5.0011      0.00000
     89       5.0147      0.00000
     90       5.0630      0.00000
     91       5.0866      0.00000
     92       5.0892      0.00000
     93       5.1207      0.00000
     94       5.1788      0.00000
     95       5.1878      0.00000
     96       5.2319      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4919      2.00000
      2     -59.3855      2.00000
      3     -59.2949      2.00000
      4     -59.2028      2.00000
      5     -59.1698      2.00000
      6     -59.1146      2.00000
      7     -28.4129      2.00000
      8     -28.3105      2.00000
      9     -28.2193      2.00000
     10     -28.1282      2.00000
     11     -28.1274      2.00000
     12     -28.1037      2.00000
     13     -28.0877      2.00000
     14     -28.0366      2.00000
     15     -28.0250      2.00000
     16     -28.0004      2.00000
     17     -27.9337      2.00000
     18     -27.9091      2.00000
     19     -27.8418      2.00000
     20     -27.8172      2.00000
     21     -27.8064      2.00000
     22     -27.7820      2.00000
     23     -27.7543      2.00000
     24     -27.7297      2.00000
     25     -13.2092      2.00000
     26     -13.0808      2.00000
     27     -12.9848      2.00000
     28     -12.8829      2.00000
     29     -12.7764      2.00000
     30     -12.7319      2.00000
     31     -12.4176      2.00000
     32     -12.2578      2.00000
     33     -12.1390      2.00000
     34     -12.0221      2.00000
     35     -11.9753      2.00000
     36     -11.8753      2.00000
     37      -4.8602      2.00000
     38      -4.6172      2.00000
     39      -4.3202      2.00000
     40      -4.0010      2.00000
     41      -3.9613      2.00000
     42      -3.5974      2.00000
     43      -2.3906      2.00000
     44      -1.9062      2.00000
     45      -1.3710      2.00000
     46      -1.3629      2.00000
     47      -0.8932      2.00000
     48      -0.8497      2.00000
     49      -0.7960      2.00000
     50      -0.7080      2.00000
     51      -0.6149      2.00000
     52      -0.5241      2.00000
     53      -0.5047      2.00000
     54      -0.4697      2.00000
     55      -0.1213      2.00000
     56      -0.1190      2.00000
     57      -0.0298      2.00000
     58      -0.0170      2.00000
     59       0.0566      2.00000
     60       0.0766      2.00000
     61       0.1422      2.00000
     62       0.1655      2.00000
     63       0.1676      2.00000
     64       0.2257      2.00000
     65       0.2449      2.00000
     66       0.2475      2.00000
     67       0.2661      2.00000
     68       0.2672      2.00000
     69       0.3460      2.00000
     70       0.4379      2.00000
     71       0.5144      2.00000
     72       0.5463      2.00000
     73       2.0695      2.00000
     74       2.3136      2.00000
     75       2.4955      2.00000
     76       2.5226      2.00000
     77       2.6938      2.00000
     78       2.8609      2.00000
     79       4.3607      0.00000
     80       4.5354      0.00000
     81       4.6149      0.00000
     82       4.6537      0.00000
     83       4.7360      0.00000
     84       4.7668      0.00000
     85       4.8605      0.00000
     86       4.8827      0.00000
     87       4.8940      0.00000
     88       4.9773      0.00000
     89       5.0027      0.00000
     90       5.0751      0.00000
     91       5.0941      0.00000
     92       5.1458      0.00000
     93       5.1514      0.00000
     94       5.1810      0.00000
     95       5.2090      0.00000
     96       5.2512      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4906      2.00000
      2     -59.3842      2.00000
      3     -59.2936      2.00000
      4     -59.2014      2.00000
      5     -59.1684      2.00000
      6     -59.1133      2.00000
      7     -28.4038      2.00000
      8     -28.3013      2.00000
      9     -28.2101      2.00000
     10     -28.1635      2.00000
     11     -28.1182      2.00000
     12     -28.1115      2.00000
     13     -28.0786      2.00000
     14     -28.0604      2.00000
     15     -28.0274      2.00000
     16     -28.0082      2.00000
     17     -27.9691      2.00000
     18     -27.9169      2.00000
     19     -27.8773      2.00000
     20     -27.8417      2.00000
     21     -27.8250      2.00000
     22     -27.7897      2.00000
     23     -27.7897      2.00000
     24     -27.7375      2.00000
     25     -13.0235      2.00000
     26     -12.8964      2.00000
     27     -12.8013      2.00000
     28     -12.7006      2.00000
     29     -12.5924      2.00000
     30     -12.5508      2.00000
     31     -12.3039      2.00000
     32     -12.1491      2.00000
     33     -12.0351      2.00000
     34     -11.9215      2.00000
     35     -11.8721      2.00000
     36     -11.7784      2.00000
     37      -4.6323      2.00000
     38      -4.3963      2.00000
     39      -4.1107      2.00000
     40      -3.7782      2.00000
     41      -3.7610      2.00000
     42      -3.3979      2.00000
     43      -2.4200      2.00000
     44      -1.9673      2.00000
     45      -1.6246      2.00000
     46      -1.5372      2.00000
     47      -1.4914      2.00000
     48      -1.4861      2.00000
     49      -1.4166      2.00000
     50      -1.3409      2.00000
     51      -1.2453      2.00000
     52      -1.2210      2.00000
     53      -1.1436      2.00000
     54      -0.9317      2.00000
     55      -0.6448      2.00000
     56      -0.5026      2.00000
     57      -0.3866      2.00000
     58      -0.3089      2.00000
     59      -0.2783      2.00000
     60      -0.1983      2.00000
     61      -0.1347      2.00000
     62      -0.0937      2.00000
     63      -0.0828      2.00000
     64       0.0005      2.00000
     65       0.0080      2.00000
     66       0.0906      2.00000
     67       0.1029      2.00000
     68       0.1944      2.00000
     69       0.2208      2.00000
     70       0.2468      2.00000
     71       0.2652      2.00000
     72       0.2882      2.00000
     73       2.0943      2.00000
     74       2.2787      2.00000
     75       2.4005      2.00000
     76       2.4738      2.00000
     77       2.5114      2.00000
     78       2.6438      2.00000
     79       4.0405      0.00000
     80       4.2373      0.00000
     81       4.3397      0.00000
     82       4.3988      0.00000
     83       4.5737      0.00000
     84       4.7844      0.00000
     85       4.7925      0.00000
     86       4.9115      0.00000
     87       4.9334      0.00000
     88       5.0070      0.00000
     89       5.0877      0.00000
     90       5.1057      0.00000
     91       5.1565      0.00000
     92       5.1778      0.00000
     93       5.1824      0.00000
     94       5.2396      0.00000
     95       5.2592      0.00000
     96       5.3563      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4890      2.00000
      2     -59.3826      2.00000
      3     -59.2920      2.00000
      4     -59.1998      2.00000
      5     -59.1668      2.00000
      6     -59.1117      2.00000
      7     -28.3925      2.00000
      8     -28.2900      2.00000
      9     -28.2063      2.00000
     10     -28.1988      2.00000
     11     -28.1210      2.00000
     12     -28.1069      2.00000
     13     -28.1034      2.00000
     14     -28.0674      2.00000
     15     -28.0177      2.00000
     16     -28.0161      2.00000
     17     -28.0120      2.00000
     18     -27.9264      2.00000
     19     -27.9202      2.00000
     20     -27.8845      2.00000
     21     -27.8346      2.00000
     22     -27.8327      2.00000
     23     -27.7992      2.00000
     24     -27.7471      2.00000
     25     -12.7801      2.00000
     26     -12.6553      2.00000
     27     -12.5616      2.00000
     28     -12.4630      2.00000
     29     -12.3520      2.00000
     30     -12.3160      2.00000
     31     -12.1541      2.00000
     32     -12.0074      2.00000
     33     -11.8998      2.00000
     34     -11.7906      2.00000
     35     -11.7378      2.00000
     36     -11.6528      2.00000
     37      -4.3446      2.00000
     38      -4.1203      2.00000
     39      -3.8554      2.00000
     40      -3.5269      2.00000
     41      -3.5013      2.00000
     42      -3.1765      2.00000
     43      -2.5342      2.00000
     44      -2.3883      2.00000
     45      -2.3144      2.00000
     46      -2.2216      2.00000
     47      -2.1170      2.00000
     48      -2.0947      2.00000
     49      -2.0147      2.00000
     50      -1.9846      2.00000
     51      -1.8501      2.00000
     52      -1.7842      2.00000
     53      -1.7130      2.00000
     54      -1.5504      2.00000
     55      -1.1269      2.00000
     56      -0.9393      2.00000
     57      -0.7756      2.00000
     58      -0.7241      2.00000
     59      -0.5632      2.00000
     60      -0.4793      2.00000
     61      -0.3730      2.00000
     62      -0.3091      2.00000
     63      -0.2871      2.00000
     64      -0.1999      2.00000
     65      -0.1356      2.00000
     66      -0.0870      2.00000
     67      -0.0733      2.00000
     68      -0.0265      2.00000
     69       0.0604      2.00000
     70       0.1538      2.00000
     71       0.2232      2.00000
     72       0.2658      2.00000
     73       1.9843      2.00000
     74       2.0984      2.00000
     75       2.1915      2.00000
     76       2.2844      2.00000
     77       2.3283      2.00000
     78       2.3916      2.00000
     79       3.9129      0.00000
     80       4.1252      0.00000
     81       4.2882      0.00000
     82       4.3385      0.00000
     83       4.5657      0.00000
     84       4.8153      0.00000
     85       4.9170      0.00000
     86       5.0132      0.00000
     87       5.0335      0.00000
     88       5.1283      0.00000
     89       5.2057      0.00000
     90       5.2257      0.00000
     91       5.2537      0.00000
     92       5.2977      0.00000
     93       5.3115      0.00000
     94       5.3571      0.00000
     95       5.4008      0.00000
     96       5.5174      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4873      2.00000
      2     -59.3809      2.00000
      3     -59.2902      2.00000
      4     -59.1981      2.00000
      5     -59.1651      2.00000
      6     -59.1099      2.00000
      7     -28.3805      2.00000
      8     -28.2779      2.00000
      9     -28.2515      2.00000
     10     -28.1867      2.00000
     11     -28.1487      2.00000
     12     -28.1311      2.00000
     13     -28.0948      2.00000
     14     -28.0573      2.00000
     15     -28.0554      2.00000
     16     -28.0278      2.00000
     17     -28.0040      2.00000
     18     -27.9655      2.00000
     19     -27.9365      2.00000
     20     -27.9296      2.00000
     21     -27.8780      2.00000
     22     -27.8447      2.00000
     23     -27.8093      2.00000
     24     -27.7572      2.00000
     25     -12.4972      2.00000
     26     -12.3761      2.00000
     27     -12.2847      2.00000
     28     -12.1896      2.00000
     29     -12.0745      2.00000
     30     -12.0507      2.00000
     31     -11.9768      2.00000
     32     -11.8448      2.00000
     33     -11.7448      2.00000
     34     -11.6407      2.00000
     35     -11.5838      2.00000
     36     -11.5101      2.00000
     37      -4.0511      2.00000
     38      -3.8486      2.00000
     39      -3.6303      2.00000
     40      -3.3954      2.00000
     41      -3.2498      2.00000
     42      -3.1954      2.00000
     43      -3.0850      2.00000
     44      -2.9734      2.00000
     45      -2.8981      2.00000
     46      -2.8394      2.00000
     47      -2.7301      2.00000
     48      -2.7082      2.00000
     49      -2.6030      2.00000
     50      -2.4917      2.00000
     51      -2.4006      2.00000
     52      -2.2953      2.00000
     53      -2.2923      2.00000
     54      -2.1682      2.00000
     55      -1.4341      2.00000
     56      -1.1970      2.00000
     57      -0.9504      2.00000
     58      -0.9014      2.00000
     59      -0.7680      2.00000
     60      -0.6842      2.00000
     61      -0.6598      2.00000
     62      -0.5714      2.00000
     63      -0.4775      2.00000
     64      -0.4363      2.00000
     65      -0.3766      2.00000
     66      -0.3479      2.00000
     67      -0.2019      2.00000
     68      -0.0847      2.00000
     69       0.0087      2.00000
     70       0.1085      2.00000
     71       0.1819      2.00000
     72       0.2322      2.00000
     73       1.7622      2.00000
     74       1.8599      2.00000
     75       1.9532      2.00000
     76       2.0450      2.00000
     77       2.1061      2.00000
     78       2.1519      2.00000
     79       4.0438      0.00000
     80       4.2536      0.00000
     81       4.4459      0.00000
     82       4.4873      0.00000
     83       4.6809      0.00000
     84       4.9150      0.00000
     85       5.1068      0.00000
     86       5.1590      0.00000
     87       5.2693      0.00000
     88       5.3123      0.00000
     89       5.3623      0.00000
     90       5.3861      0.00000
     91       5.4311      0.00000
     92       5.4572      0.00000
     93       5.5276      0.00000
     94       5.5313      0.00000
     95       5.5838      0.00000
     96       5.6519      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3792      2.00000
      3     -59.2886      2.00000
      4     -59.1965      2.00000
      5     -59.1635      2.00000
      6     -59.1083      2.00000
      7     -28.3693      2.00000
      8     -28.2935      2.00000
      9     -28.2666      2.00000
     10     -28.1909      2.00000
     11     -28.1754      2.00000
     12     -28.1406      2.00000
     13     -28.0995      2.00000
     14     -28.0835      2.00000
     15     -28.0442      2.00000
     16     -28.0373      2.00000
     17     -28.0077      2.00000
     18     -27.9927      2.00000
     19     -27.9716      2.00000
     20     -27.9460      2.00000
     21     -27.9201      2.00000
     22     -27.8542      2.00000
     23     -27.8188      2.00000
     24     -27.7667      2.00000
     25     -12.2015      2.00000
     26     -12.0862      2.00000
     27     -11.9981      2.00000
     28     -11.9094      2.00000
     29     -11.8138      2.00000
     30     -11.7874      2.00000
     31     -11.7606      2.00000
     32     -11.6769      2.00000
     33     -11.5858      2.00000
     34     -11.4878      2.00000
     35     -11.4267      2.00000
     36     -11.3662      2.00000
     37      -4.0147      2.00000
     38      -3.9365      2.00000
     39      -3.8543      2.00000
     40      -3.7553      2.00000
     41      -3.5956      2.00000
     42      -3.5519      2.00000
     43      -3.4822      2.00000
     44      -3.3864      2.00000
     45      -3.2891      2.00000
     46      -3.1938      2.00000
     47      -3.1372      2.00000
     48      -2.9289      2.00000
     49      -2.8371      2.00000
     50      -2.8309      2.00000
     51      -2.7819      2.00000
     52      -2.7256      2.00000
     53      -2.6050      2.00000
     54      -2.4499      2.00000
     55      -1.5434      2.00000
     56      -1.2773      2.00000
     57      -1.0152      2.00000
     58      -1.0133      2.00000
     59      -0.9512      2.00000
     60      -0.9036      2.00000
     61      -0.8145      2.00000
     62      -0.7704      2.00000
     63      -0.7194      2.00000
     64      -0.6210      2.00000
     65      -0.5885      2.00000
     66      -0.5480      2.00000
     67      -0.2720      2.00000
     68      -0.1446      2.00000
     69      -0.0479      2.00000
     70       0.0554      2.00000
     71       0.1283      2.00000
     72       0.1866      2.00000
     73       1.5719      2.00000
     74       1.6695      2.00000
     75       1.7627      2.00000
     76       1.8541      2.00000
     77       1.9155      2.00000
     78       1.9608      2.00000
     79       4.3217      0.00000
     80       4.5084      0.00000
     81       4.6708      0.00000
     82       4.7649      0.00000
     83       4.8369      0.00000
     84       5.0272      0.00000
     85       5.1777      0.00000
     86       5.3660      0.00000
     87       5.4830      0.00000
     88       5.5022      0.00000
     89       5.5142      0.00000
     90       5.5912      0.00000
     91       5.6040      0.00000
     92       5.6954      0.00000
     93       5.7093      0.00000
     94       5.7874      0.00000
     95       5.8650      0.00000
     96       5.9071      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4843      2.00000
      2     -59.3779      2.00000
      3     -59.2873      2.00000
      4     -59.1951      2.00000
      5     -59.1622      2.00000
      6     -59.1070      2.00000
      7     -28.3601      2.00000
      8     -28.3273      2.00000
      9     -28.2573      2.00000
     10     -28.2249      2.00000
     11     -28.1661      2.00000
     12     -28.1483      2.00000
     13     -28.1334      2.00000
     14     -28.0742      2.00000
     15     -28.0450      2.00000
     16     -28.0417      2.00000
     17     -28.0350      2.00000
     18     -28.0054      2.00000
     19     -27.9834      2.00000
     20     -27.9541      2.00000
     21     -27.9537      2.00000
     22     -27.8619      2.00000
     23     -27.8265      2.00000
     24     -27.7744      2.00000
     25     -11.9307      2.00000
     26     -11.8234      2.00000
     27     -11.7407      2.00000
     28     -11.6724      2.00000
     29     -11.6257      2.00000
     30     -11.5585      2.00000
     31     -11.5284      2.00000
     32     -11.5056      2.00000
     33     -11.4398      2.00000
     34     -11.3523      2.00000
     35     -11.2879      2.00000
     36     -11.2414      2.00000
     37      -4.4888      2.00000
     38      -4.4054      2.00000
     39      -4.3177      2.00000
     40      -4.2224      2.00000
     41      -4.0751      2.00000
     42      -4.0722      2.00000
     43      -3.7607      2.00000
     44      -3.6824      2.00000
     45      -3.5964      2.00000
     46      -3.5000      2.00000
     47      -3.2978      2.00000
     48      -3.2905      2.00000
     49      -3.0916      2.00000
     50      -2.8970      2.00000
     51      -2.7248      2.00000
     52      -2.5609      2.00000
     53      -2.5431      2.00000
     54      -2.3240      2.00000
     55      -1.5444      2.00000
     56      -1.2872      2.00000
     57      -1.1978      2.00000
     58      -1.0871      2.00000
     59      -1.0513      2.00000
     60      -0.9977      2.00000
     61      -0.9564      2.00000
     62      -0.9019      2.00000
     63      -0.8439      2.00000
     64      -0.8046      2.00000
     65      -0.7704      2.00000
     66      -0.6452      2.00000
     67      -0.3358      2.00000
     68      -0.2017      2.00000
     69      -0.1017      2.00000
     70       0.0044      2.00000
     71       0.0758      2.00000
     72       0.1405      2.00000
     73       1.4692      2.00000
     74       1.5681      2.00000
     75       1.6612      2.00000
     76       1.7529      2.00000
     77       1.8150      2.00000
     78       1.8614      2.00000
     79       4.5402      0.00000
     80       4.6879      0.00000
     81       4.8019      0.00000
     82       4.9260      0.00000
     83       4.9995      0.00000
     84       5.1375      0.00000
     85       5.2038      0.00000
     86       5.4083      0.00000
     87       5.5123      0.00000
     88       5.5773      0.00000
     89       5.6184      0.00000
     90       5.7305      0.00000
     91       5.8907      0.00000
     92       5.9835      0.00000
     93       6.0722      0.00000
     94       6.1604      0.00000
     95       6.2434      0.00000
     96       6.2569      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4835      2.00000
      2     -59.3770      2.00000
      3     -59.2864      2.00000
      4     -59.1943      2.00000
      5     -59.1613      2.00000
      6     -59.1061      2.00000
      7     -28.3541      2.00000
      8     -28.3493      2.00000
      9     -28.2512      2.00000
     10     -28.2469      2.00000
     11     -28.1601      2.00000
     12     -28.1554      2.00000
     13     -28.1533      2.00000
     14     -28.0681      2.00000
     15     -28.0637      2.00000
     16     -28.0501      2.00000
     17     -28.0290      2.00000
     18     -28.0273      2.00000
     19     -27.9774      2.00000
     20     -27.9761      2.00000
     21     -27.9588      2.00000
     22     -27.8669      2.00000
     23     -27.8315      2.00000
     24     -27.7794      2.00000
     25     -11.7330      2.00000
     26     -11.6346      2.00000
     27     -11.5674      2.00000
     28     -11.5277      2.00000
     29     -11.4739      2.00000
     30     -11.4366      2.00000
     31     -11.3766      2.00000
     32     -11.3438      2.00000
     33     -11.3181      2.00000
     34     -11.2549      2.00000
     35     -11.1911      2.00000
     36     -11.1562      2.00000
     37      -4.8417      2.00000
     38      -4.7528      2.00000
     39      -4.6653      2.00000
     40      -4.5698      2.00000
     41      -4.4287      2.00000
     42      -4.4245      2.00000
     43      -4.0329      2.00000
     44      -3.9434      2.00000
     45      -3.8567      2.00000
     46      -3.7557      2.00000
     47      -3.5871      2.00000
     48      -3.5779      2.00000
     49      -2.9152      2.00000
     50      -2.7513      2.00000
     51      -2.6106      2.00000
     52      -2.4525      2.00000
     53      -2.4061      2.00000
     54      -2.2404      2.00000
     55      -1.5138      2.00000
     56      -1.3118      2.00000
     57      -1.2792      2.00000
     58      -1.2005      2.00000
     59      -1.1109      2.00000
     60      -1.0759      2.00000
     61      -1.0149      2.00000
     62      -0.9498      2.00000
     63      -0.9180      2.00000
     64      -0.9000      2.00000
     65      -0.8830      2.00000
     66      -0.7163      2.00000
     67      -0.3802      2.00000
     68      -0.2424      2.00000
     69      -0.1401      2.00000
     70      -0.0322      2.00000
     71       0.0381      2.00000
     72       0.1067      2.00000
     73       1.4441      2.00000
     74       1.5391      2.00000
     75       1.6323      2.00000
     76       1.7243      2.00000
     77       1.7941      2.00000
     78       1.8364      2.00000
     79       4.5358      0.00000
     80       4.6798      0.00000
     81       4.7950      0.00000
     82       4.9277      0.00000
     83       5.0636      0.00000
     84       5.1987      0.00000
     85       5.2102      0.00000
     86       5.4900      0.00000
     87       5.5777      0.00000
     88       5.5846      0.00000
     89       5.6726      0.00000
     90       5.7895      0.00000
     91       6.1948      0.00000
     92       6.2845      0.00000
     93       6.3017      0.00000
     94       6.3921      0.00000
     95       6.4951      0.00000
     96       6.5257      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.1940      2.00000
      5     -59.1610      2.00000
      6     -59.1058      2.00000
      7     -28.3569      2.00000
      8     -28.3520      2.00000
      9     -28.2546      2.00000
     10     -28.2492      2.00000
     11     -28.1631      2.00000
     12     -28.1580      2.00000
     13     -28.1551      2.00000
     14     -28.0713      2.00000
     15     -28.0661      2.00000
     16     -28.0518      2.00000
     17     -28.0350      2.00000
     18     -28.0269      2.00000
     19     -27.9838      2.00000
     20     -27.9753      2.00000
     21     -27.9606      2.00000
     22     -27.8687      2.00000
     23     -27.8333      2.00000
     24     -27.7812      2.00000
     25     -11.6587      2.00000
     26     -11.5651      2.00000
     27     -11.5134      2.00000
     28     -11.4701      2.00000
     29     -11.4297      2.00000
     30     -11.3793      2.00000
     31     -11.3357      2.00000
     32     -11.2762      2.00000
     33     -11.2701      2.00000
     34     -11.2168      2.00000
     35     -11.1562      2.00000
     36     -11.1256      2.00000
     37      -4.9661      2.00000
     38      -4.8775      2.00000
     39      -4.7898      2.00000
     40      -4.6944      2.00000
     41      -4.5549      2.00000
     42      -4.5498      2.00000
     43      -4.1318      2.00000
     44      -4.0397      2.00000
     45      -3.9521      2.00000
     46      -3.8502      2.00000
     47      -3.6902      2.00000
     48      -3.6776      2.00000
     49      -2.8368      2.00000
     50      -2.6877      2.00000
     51      -2.5637      2.00000
     52      -2.4220      2.00000
     53      -2.3526      2.00000
     54      -2.2158      2.00000
     55      -1.4971      2.00000
     56      -1.3504      2.00000
     57      -1.2740      2.00000
     58      -1.2389      2.00000
     59      -1.1492      2.00000
     60      -1.0856      2.00000
     61      -1.0531      2.00000
     62      -0.9564      2.00000
     63      -0.9461      2.00000
     64      -0.9223      2.00000
     65      -0.9211      2.00000
     66      -0.7432      2.00000
     67      -0.3961      2.00000
     68      -0.2570      2.00000
     69      -0.1539      2.00000
     70      -0.0455      2.00000
     71       0.0244      2.00000
     72       0.0943      2.00000
     73       1.4479      2.00000
     74       1.5373      2.00000
     75       1.6307      2.00000
     76       1.7222      2.00000
     77       1.7983      2.00000
     78       1.8355      2.00000
     79       4.4934      0.00000
     80       4.6480      0.00000
     81       4.7710      0.00000
     82       4.9061      0.00000
     83       5.0534      0.00000
     84       5.1964      0.00000
     85       5.2115      0.00000
     86       5.5348      0.00000
     87       5.5780      0.00000
     88       5.6164      0.00000
     89       5.7100      0.00000
     90       5.8234      0.00000
     91       6.2413      0.00000
     92       6.3850      0.00000
     93       6.4069      0.00000
     94       6.4887      0.00000
     95       6.5769      0.00000
     96       6.6166      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4922      2.00000
      2     -59.3858      2.00000
      3     -59.2952      2.00000
      4     -59.2030      2.00000
      5     -59.1701      2.00000
      6     -59.1149      2.00000
      7     -28.4148      2.00000
      8     -28.3125      2.00000
      9     -28.2212      2.00000
     10     -28.1293      2.00000
     11     -28.1205      2.00000
     12     -28.1022      2.00000
     13     -28.0896      2.00000
     14     -28.0385      2.00000
     15     -28.0172      2.00000
     16     -27.9988      2.00000
     17     -27.9259      2.00000
     18     -27.9075      2.00000
     19     -27.8341      2.00000
     20     -27.8157      2.00000
     21     -27.7987      2.00000
     22     -27.7804      2.00000
     23     -27.7465      2.00000
     24     -27.7282      2.00000
     25     -13.2474      2.00000
     26     -13.1188      2.00000
     27     -13.0227      2.00000
     28     -12.9206      2.00000
     29     -12.8144      2.00000
     30     -12.7694      2.00000
     31     -12.4410      2.00000
     32     -12.2803      2.00000
     33     -12.1605      2.00000
     34     -12.0429      2.00000
     35     -11.9966      2.00000
     36     -11.8954      2.00000
     37      -4.9077      2.00000
     38      -4.6634      2.00000
     39      -4.3644      2.00000
     40      -4.0477      2.00000
     41      -4.0040      2.00000
     42      -3.6403      2.00000
     43      -2.3874      2.00000
     44      -1.8990      2.00000
     45      -1.3539      2.00000
     46      -1.3442      2.00000
     47      -0.8132      2.00000
     48      -0.7022      2.00000
     49      -0.6232      2.00000
     50      -0.5320      2.00000
     51      -0.4404      2.00000
     52      -0.3906      2.00000
     53      -0.3478      2.00000
     54      -0.3298      2.00000
     55      -0.1199      2.00000
     56      -0.0447      2.00000
     57       0.0026      2.00000
     58       0.0539      2.00000
     59       0.0906      2.00000
     60       0.1427      2.00000
     61       0.1835      2.00000
     62       0.2386      2.00000
     63       0.2412      2.00000
     64       0.2435      2.00000
     65       0.2888      2.00000
     66       0.3258      2.00000
     67       0.3546      2.00000
     68       0.3814      2.00000
     69       0.4191      2.00000
     70       0.5109      2.00000
     71       0.5849      2.00000
     72       0.6131      2.00000
     73       2.0549      2.00000
     74       2.3106      2.00000
     75       2.4908      2.00000
     76       2.5393      2.00000
     77       2.7301      2.00000
     78       2.9059      2.00000
     79       4.4604      0.00000
     80       4.6202      0.00000
     81       4.7139      0.00000
     82       4.7266      0.00000
     83       4.7734      0.00000
     84       4.8014      0.00000
     85       4.8550      0.00000
     86       4.8901      0.00000
     87       4.9259      0.00000
     88       4.9542      0.00000
     89       5.0191      0.00000
     90       5.0468      0.00000
     91       5.1137      0.00000
     92       5.1430      0.00000
     93       5.1471      0.00000
     94       5.1566      0.00000
     95       5.1879      0.00000
     96       5.2179      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4911      2.00000
      2     -59.3847      2.00000
      3     -59.2941      2.00000
      4     -59.2019      2.00000
      5     -59.1690      2.00000
      6     -59.1138      2.00000
      7     -28.4073      2.00000
      8     -28.3049      2.00000
      9     -28.2136      2.00000
     10     -28.1493      2.00000
     11     -28.1218      2.00000
     12     -28.1092      2.00000
     13     -28.0821      2.00000
     14     -28.0461      2.00000
     15     -28.0309      2.00000
     16     -28.0058      2.00000
     17     -27.9548      2.00000
     18     -27.9145      2.00000
     19     -27.8629      2.00000
     20     -27.8275      2.00000
     21     -27.8227      2.00000
     22     -27.7874      2.00000
     23     -27.7754      2.00000
     24     -27.7352      2.00000
     25     -13.0966      2.00000
     26     -12.9689      2.00000
     27     -12.8735      2.00000
     28     -12.7722      2.00000
     29     -12.6647      2.00000
     30     -12.6219      2.00000
     31     -12.3487      2.00000
     32     -12.1918      2.00000
     33     -12.0759      2.00000
     34     -11.9610      2.00000
     35     -11.9127      2.00000
     36     -11.8164      2.00000
     37      -4.7211      2.00000
     38      -4.4821      2.00000
     39      -4.1916      2.00000
     40      -3.8646      2.00000
     41      -3.8377      2.00000
     42      -3.4736      2.00000
     43      -2.4020      2.00000
     44      -1.9317      2.00000
     45      -1.4334      2.00000
     46      -1.4238      2.00000
     47      -1.3196      2.00000
     48      -1.2348      2.00000
     49      -1.1453      2.00000
     50      -1.0667      2.00000
     51      -0.9654      2.00000
     52      -0.9610      2.00000
     53      -0.9417      2.00000
     54      -0.6998      2.00000
     55      -0.4772      2.00000
     56      -0.3789      2.00000
     57      -0.2803      2.00000
     58      -0.1892      2.00000
     59      -0.1504      2.00000
     60      -0.1391      2.00000
     61      -0.0999      2.00000
     62      -0.0626      2.00000
     63       0.0057      2.00000
     64       0.0323      2.00000
     65       0.0960      2.00000
     66       0.1231      2.00000
     67       0.1921      2.00000
     68       0.2150      2.00000
     69       0.2350      2.00000
     70       0.2896      2.00000
     71       0.3396      2.00000
     72       0.3768      2.00000
     73       2.1082      2.00000
     74       2.3183      2.00000
     75       2.4703      2.00000
     76       2.5080      2.00000
     77       2.6003      2.00000
     78       2.7456      2.00000
     79       4.1392      0.00000
     80       4.3279      0.00000
     81       4.4169      0.00000
     82       4.4649      0.00000
     83       4.5886      0.00000
     84       4.7518      0.00000
     85       4.7636      0.00000
     86       4.8519      0.00000
     87       4.9439      0.00000
     88       4.9916      0.00000
     89       5.0414      0.00000
     90       5.0875      0.00000
     91       5.1290      0.00000
     92       5.1361      0.00000
     93       5.1481      0.00000
     94       5.1766      0.00000
     95       5.2254      0.00000
     96       5.3104      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4896      2.00000
      2     -59.3833      2.00000
      3     -59.2926      2.00000
      4     -59.2005      2.00000
      5     -59.1675      2.00000
      6     -59.1123      2.00000
      7     -28.3971      2.00000
      8     -28.2946      2.00000
      9     -28.2034      2.00000
     10     -28.1876      2.00000
     11     -28.1185      2.00000
     12     -28.1115      2.00000
     13     -28.0846      2.00000
     14     -28.0719      2.00000
     15     -28.0207      2.00000
     16     -28.0152      2.00000
     17     -27.9932      2.00000
     18     -27.9239      2.00000
     19     -27.9014      2.00000
     20     -27.8658      2.00000
     21     -27.8320      2.00000
     22     -27.8139      2.00000
     23     -27.7967      2.00000
     24     -27.7445      2.00000
     25     -12.8818      2.00000
     26     -12.7559      2.00000
     27     -12.6616      2.00000
     28     -12.5620      2.00000
     29     -12.4523      2.00000
     30     -12.4136      2.00000
     31     -12.2167      2.00000
     32     -12.0664      2.00000
     33     -11.9561      2.00000
     34     -11.8450      2.00000
     35     -11.7937      2.00000
     36     -11.7049      2.00000
     37      -4.4614      2.00000
     38      -4.2316      2.00000
     39      -3.9566      2.00000
     40      -3.6166      2.00000
     41      -3.6122      2.00000
     42      -3.2566      2.00000
     43      -2.4576      2.00000
     44      -2.0820      2.00000
     45      -2.0373      2.00000
     46      -1.9370      2.00000
     47      -1.8681      2.00000
     48      -1.7897      2.00000
     49      -1.6834      2.00000
     50      -1.6614      2.00000
     51      -1.6201      2.00000
     52      -1.6080      2.00000
     53      -1.4279      2.00000
     54      -1.2508      2.00000
     55      -0.9835      2.00000
     56      -0.8361      2.00000
     57      -0.7134      2.00000
     58      -0.6417      2.00000
     59      -0.6062      2.00000
     60      -0.4440      2.00000
     61      -0.3108      2.00000
     62      -0.2237      2.00000
     63      -0.1795      2.00000
     64      -0.1157      2.00000
     65      -0.0814      2.00000
     66      -0.0262      2.00000
     67       0.0090      2.00000
     68       0.0486      2.00000
     69       0.0701      2.00000
     70       0.1358      2.00000
     71       0.1649      2.00000
     72       0.2014      2.00000
     73       2.0916      2.00000
     74       2.2292      2.00000
     75       2.3239      2.00000
     76       2.4195      2.00000
     77       2.4434      2.00000
     78       2.5322      2.00000
     79       3.8981      0.00000
     80       4.1048      0.00000
     81       4.2466      0.00000
     82       4.2962      0.00000
     83       4.4928      0.00000
     84       4.7004      0.00000
     85       4.8370      0.00000
     86       4.9199      0.00000
     87       5.0132      0.00000
     88       5.0905      0.00000
     89       5.1433      0.00000
     90       5.1873      0.00000
     91       5.2102      0.00000
     92       5.2164      0.00000
     93       5.2436      0.00000
     94       5.2811      0.00000
     95       5.3596      0.00000
     96       5.4598      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4880      2.00000
      2     -59.3816      2.00000
      3     -59.2909      2.00000
      4     -59.1988      2.00000
      5     -59.1658      2.00000
      6     -59.1106      2.00000
      7     -28.3855      2.00000
      8     -28.2829      2.00000
      9     -28.2308      2.00000
     10     -28.1917      2.00000
     11     -28.1291      2.00000
     12     -28.1279      2.00000
     13     -28.0998      2.00000
     14     -28.0604      2.00000
     15     -28.0366      2.00000
     16     -28.0258      2.00000
     17     -28.0090      2.00000
     18     -27.9448      2.00000
     19     -27.9345      2.00000
     20     -27.9089      2.00000
     21     -27.8572      2.00000
     22     -27.8427      2.00000
     23     -27.8073      2.00000
     24     -27.7551      2.00000
     25     -12.6180      2.00000
     26     -12.4951      2.00000
     27     -12.4026      2.00000
     28     -12.3059      2.00000
     29     -12.1927      2.00000
     30     -12.1623      2.00000
     31     -12.0532      2.00000
     32     -11.9137      2.00000
     33     -11.8104      2.00000
     34     -11.7041      2.00000
     35     -11.6490      2.00000
     36     -11.5702      2.00000
     37      -4.1624      2.00000
     38      -3.9478      2.00000
     39      -3.7014      2.00000
     40      -3.3976      2.00000
     41      -3.3289      2.00000
     42      -3.0842      2.00000
     43      -2.7970      2.00000
     44      -2.6952      2.00000
     45      -2.6432      2.00000
     46      -2.5748      2.00000
     47      -2.4896      2.00000
     48      -2.4109      2.00000
     49      -2.3835      2.00000
     50      -2.2672      2.00000
     51      -2.1362      2.00000
     52      -2.0202      2.00000
     53      -2.0170      2.00000
     54      -1.8753      2.00000
     55      -1.3829      2.00000
     56      -1.1840      2.00000
     57      -1.0080      2.00000
     58      -0.9352      2.00000
     59      -0.8337      2.00000
     60      -0.6547      2.00000
     61      -0.5817      2.00000
     62      -0.4763      2.00000
     63      -0.3854      2.00000
     64      -0.2889      2.00000
     65      -0.2653      2.00000
     66      -0.2405      2.00000
     67      -0.2020      2.00000
     68      -0.1627      2.00000
     69      -0.0720      2.00000
     70       0.0216      2.00000
     71       0.0846      2.00000
     72       0.1290      2.00000
     73       1.9396      2.00000
     74       2.0351      2.00000
     75       2.1285      2.00000
     76       2.2201      2.00000
     77       2.2801      2.00000
     78       2.3243      2.00000
     79       3.8834      0.00000
     80       4.0990      0.00000
     81       4.2908      0.00000
     82       4.3262      0.00000
     83       4.5375      0.00000
     84       4.7627      0.00000
     85       4.9918      0.00000
     86       5.0824      0.00000
     87       5.1803      0.00000
     88       5.2486      0.00000
     89       5.3102      0.00000
     90       5.3362      0.00000
     91       5.3592      0.00000
     92       5.4161      0.00000
     93       5.4330      0.00000
     94       5.4592      0.00000
     95       5.5460      0.00000
     96       5.6455      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3799      2.00000
      3     -59.2893      2.00000
      4     -59.1971      2.00000
      5     -59.1641      2.00000
      6     -59.1090      2.00000
      7     -28.3739      2.00000
      8     -28.2735      2.00000
      9     -28.2712      2.00000
     10     -28.1800      2.00000
     11     -28.1709      2.00000
     12     -28.1397      2.00000
     13     -28.0881      2.00000
     14     -28.0795      2.00000
     15     -28.0488      2.00000
     16     -28.0364      2.00000
     17     -27.9973      2.00000
     18     -27.9877      2.00000
     19     -27.9517      2.00000
     20     -27.9451      2.00000
     21     -27.9001      2.00000
     22     -27.8533      2.00000
     23     -27.8179      2.00000
     24     -27.7657      2.00000
     25     -12.3273      2.00000
     26     -12.2092      2.00000
     27     -12.1195      2.00000
     28     -12.0275      2.00000
     29     -11.9090      2.00000
     30     -11.9049      2.00000
     31     -11.8601      2.00000
     32     -11.7479      2.00000
     33     -11.6525      2.00000
     34     -11.5517      2.00000
     35     -11.4925      2.00000
     36     -11.4260      2.00000
     37      -3.9316      2.00000
     38      -3.7578      2.00000
     39      -3.6370      2.00000
     40      -3.5394      2.00000
     41      -3.3587      2.00000
     42      -3.3322      2.00000
     43      -3.2790      2.00000
     44      -3.2208      2.00000
     45      -3.1354      2.00000
     46      -3.0121      2.00000
     47      -3.0014      2.00000
     48      -2.8521      2.00000
     49      -2.7344      2.00000
     50      -2.6570      2.00000
     51      -2.6036      2.00000
     52      -2.5648      2.00000
     53      -2.5047      2.00000
     54      -2.4079      2.00000
     55      -1.5791      2.00000
     56      -1.3390      2.00000
     57      -1.1374      2.00000
     58      -1.0384      2.00000
     59      -0.9981      2.00000
     60      -0.8375      2.00000
     61      -0.8235      2.00000
     62      -0.7132      2.00000
     63      -0.6126      2.00000
     64      -0.5089      2.00000
     65      -0.4977      2.00000
     66      -0.4104      2.00000
     67      -0.3926      2.00000
     68      -0.2728      2.00000
     69      -0.1781      2.00000
     70      -0.0786      2.00000
     71      -0.0135      2.00000
     72       0.0412      2.00000
     73       1.7533      2.00000
     74       1.8478      2.00000
     75       1.9410      2.00000
     76       2.0326      2.00000
     77       2.0970      2.00000
     78       2.1391      2.00000
     79       4.0904      0.00000
     80       4.2942      0.00000
     81       4.4843      0.00000
     82       4.5461      0.00000
     83       4.6948      0.00000
     84       4.9090      0.00000
     85       5.1358      0.00000
     86       5.3060      0.00000
     87       5.3988      0.00000
     88       5.4615      0.00000
     89       5.4808      0.00000
     90       5.5217      0.00000
     91       5.5807      0.00000
     92       5.6241      0.00000
     93       5.6855      0.00000
     94       5.7565      0.00000
     95       5.7752      0.00000
     96       5.8543      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4848      2.00000
      2     -59.3784      2.00000
      3     -59.2878      2.00000
      4     -59.1956      2.00000
      5     -59.1627      2.00000
      6     -59.1075      2.00000
      7     -28.3637      2.00000
      8     -28.3108      2.00000
      9     -28.2609      2.00000
     10     -28.2083      2.00000
     11     -28.1697      2.00000
     12     -28.1489      2.00000
     13     -28.1168      2.00000
     14     -28.0778      2.00000
     15     -28.0457      2.00000
     16     -28.0385      2.00000
     17     -28.0251      2.00000
     18     -27.9889      2.00000
     19     -27.9870      2.00000
     20     -27.9544      2.00000
     21     -27.9375      2.00000
     22     -27.8626      2.00000
     23     -27.8272      2.00000
     24     -27.7751      2.00000
     25     -12.0415      2.00000
     26     -11.9304      2.00000
     27     -11.8448      2.00000
     28     -11.7638      2.00000
     29     -11.7053      2.00000
     30     -11.6335      2.00000
     31     -11.6326      2.00000
     32     -11.5801      2.00000
     33     -11.4993      2.00000
     34     -11.4061      2.00000
     35     -11.3431      2.00000
     36     -11.2904      2.00000
     37      -4.2220      2.00000
     38      -4.1515      2.00000
     39      -4.0615      2.00000
     40      -3.9672      2.00000
     41      -3.8176      2.00000
     42      -3.8023      2.00000
     43      -3.5830      2.00000
     44      -3.5193      2.00000
     45      -3.4233      2.00000
     46      -3.3343      2.00000
     47      -3.1632      2.00000
     48      -3.0847      2.00000
     49      -3.0703      2.00000
     50      -2.9213      2.00000
     51      -2.7543      2.00000
     52      -2.6549      2.00000
     53      -2.5865      2.00000
     54      -2.3787      2.00000
     55      -1.6178      2.00000
     56      -1.3802      2.00000
     57      -1.2428      2.00000
     58      -1.1226      2.00000
     59      -1.0698      2.00000
     60      -1.0318      2.00000
     61      -0.9723      2.00000
     62      -0.9032      2.00000
     63      -0.7924      2.00000
     64      -0.7020      2.00000
     65      -0.6997      2.00000
     66      -0.5673      2.00000
     67      -0.5054      2.00000
     68      -0.3746      2.00000
     69      -0.2759      2.00000
     70      -0.1723      2.00000
     71      -0.1087      2.00000
     72      -0.0440      2.00000
     73       1.6313      2.00000
     74       1.7276      2.00000
     75       1.8208      2.00000
     76       1.9122      2.00000
     77       1.9747      2.00000
     78       2.0190      2.00000
     79       4.3913      0.00000
     80       4.5697      0.00000
     81       4.7246      0.00000
     82       4.8473      0.00000
     83       4.8840      0.00000
     84       5.0736      0.00000
     85       5.2287      0.00000
     86       5.4041      0.00000
     87       5.5272      0.00000
     88       5.5933      0.00000
     89       5.6415      0.00000
     90       5.7670      0.00000
     91       5.7777      0.00000
     92       5.8739      0.00000
     93       5.9555      0.00000
     94       6.0348      0.00000
     95       6.1238      0.00000
     96       6.1343      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4837      2.00000
      2     -59.3773      2.00000
      3     -59.2867      2.00000
      4     -59.1945      2.00000
      5     -59.1616      2.00000
      6     -59.1064      2.00000
      7     -28.3560      2.00000
      8     -28.3381      2.00000
      9     -28.2533      2.00000
     10     -28.2357      2.00000
     11     -28.1621      2.00000
     12     -28.1558      2.00000
     13     -28.1443      2.00000
     14     -28.0702      2.00000
     15     -28.0526      2.00000
     16     -28.0525      2.00000
     17     -28.0309      2.00000
     18     -28.0162      2.00000
     19     -27.9794      2.00000
     20     -27.9649      2.00000
     21     -27.9613      2.00000
     22     -27.8695      2.00000
     23     -27.8340      2.00000
     24     -27.7819      2.00000
     25     -11.8034      2.00000
     26     -11.7011      2.00000
     27     -11.6251      2.00000
     28     -11.5784      2.00000
     29     -11.5238      2.00000
     30     -11.4817      2.00000
     31     -11.4176      2.00000
     32     -11.4084      2.00000
     33     -11.3624      2.00000
     34     -11.2881      2.00000
     35     -11.2236      2.00000
     36     -11.1842      2.00000
     37      -4.6585      2.00000
     38      -4.5716      2.00000
     39      -4.4840      2.00000
     40      -4.3887      2.00000
     41      -4.2444      2.00000
     42      -4.2428      2.00000
     43      -3.8984      2.00000
     44      -3.8141      2.00000
     45      -3.7288      2.00000
     46      -3.6296      2.00000
     47      -3.4476      2.00000
     48      -3.4457      2.00000
     49      -2.9844      2.00000
     50      -2.8083      2.00000
     51      -2.6532      2.00000
     52      -2.4823      2.00000
     53      -2.4586      2.00000
     54      -2.2652      2.00000
     55      -1.5898      2.00000
     56      -1.4055      2.00000
     57      -1.3218      2.00000
     58      -1.2141      2.00000
     59      -1.1672      2.00000
     60      -1.0794      2.00000
     61      -1.0649      2.00000
     62      -1.0388      2.00000
     63      -0.9206      2.00000
     64      -0.8398      2.00000
     65      -0.8330      2.00000
     66      -0.6785      2.00000
     67      -0.5904      2.00000
     68      -0.4527      2.00000
     69      -0.3501      2.00000
     70      -0.2432      2.00000
     71      -0.1809      2.00000
     72      -0.1088      2.00000
     73       1.5856      2.00000
     74       1.6839      2.00000
     75       1.7771      2.00000
     76       1.8691      2.00000
     77       1.9342      2.00000
     78       1.9800      2.00000
     79       4.5955      0.00000
     80       4.7405      0.00000
     81       4.8585      0.00000
     82       4.9917      0.00000
     83       5.0806      0.00000
     84       5.2203      0.00000
     85       5.2775      0.00000
     86       5.4804      0.00000
     87       5.5927      0.00000
     88       5.6731      0.00000
     89       5.7043      0.00000
     90       5.8273      0.00000
     91       5.9869      0.00000
     92       6.0845      0.00000
     93       6.1489      0.00000
     94       6.2289      0.00000
     95       6.3205      0.00000
     96       6.3709      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.1940      2.00000
      5     -59.1610      2.00000
      6     -59.1058      2.00000
      7     -28.3527      2.00000
      8     -28.3520      2.00000
      9     -28.2503      2.00000
     10     -28.2492      2.00000
     11     -28.1595      2.00000
     12     -28.1588      2.00000
     13     -28.1580      2.00000
     14     -28.0670      2.00000
     15     -28.0661      2.00000
     16     -28.0563      2.00000
     17     -28.0307      2.00000
     18     -28.0269      2.00000
     19     -27.9795      2.00000
     20     -27.9753      2.00000
     21     -27.9650      2.00000
     22     -27.8731      2.00000
     23     -27.8377      2.00000
     24     -27.7856      2.00000
     25     -11.6635      2.00000
     26     -11.5689      2.00000
     27     -11.5157      2.00000
     28     -11.4727      2.00000
     29     -11.4308      2.00000
     30     -11.3819      2.00000
     31     -11.3366      2.00000
     32     -11.2797      2.00000
     33     -11.2713      2.00000
     34     -11.2170      2.00000
     35     -11.1566      2.00000
     36     -11.1254      2.00000
     37      -4.8980      2.00000
     38      -4.8095      2.00000
     39      -4.7218      2.00000
     40      -4.6264      2.00000
     41      -4.4862      2.00000
     42      -4.4816      2.00000
     43      -4.0887      2.00000
     44      -3.9986      2.00000
     45      -3.9116      2.00000
     46      -3.8103      2.00000
     47      -3.6484      2.00000
     48      -3.6382      2.00000
     49      -2.8438      2.00000
     50      -2.6920      2.00000
     51      -2.5649      2.00000
     52      -2.4197      2.00000
     53      -2.3537      2.00000
     54      -2.2126      2.00000
     55      -1.5532      2.00000
     56      -1.4422      2.00000
     57      -1.3403      2.00000
     58      -1.2752      2.00000
     59      -1.2324      2.00000
     60      -1.1212      2.00000
     61      -1.0930      2.00000
     62      -1.0847      2.00000
     63      -0.9939      2.00000
     64      -0.9058      2.00000
     65      -0.9020      2.00000
     66      -0.7382      2.00000
     67      -0.6357      2.00000
     68      -0.4944      2.00000
     69      -0.3896      2.00000
     70      -0.2807      2.00000
     71      -0.2186      2.00000
     72      -0.1429      2.00000
     73       1.5866      2.00000
     74       1.6817      2.00000
     75       1.7749      2.00000
     76       1.8669      2.00000
     77       1.9391      2.00000
     78       1.9815      2.00000
     79       4.6046      0.00000
     80       4.7498      0.00000
     81       4.8711      0.00000
     82       5.0121      0.00000
     83       5.1507      0.00000
     84       5.2971      0.00000
     85       5.3099      0.00000
     86       5.5927      0.00000
     87       5.6810      0.00000
     88       5.7060      0.00000
     89       5.7756      0.00000
     90       5.9014      0.00000
     91       5.9980      0.00000
     92       6.1856      0.00000
     93       6.2928      0.00000
     94       6.3334      0.00000
     95       6.4206      0.00000
     96       6.4759      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4899      2.00000
      2     -59.3835      2.00000
      3     -59.2929      2.00000
      4     -59.2007      2.00000
      5     -59.1677      2.00000
      6     -59.1126      2.00000
      7     -28.3987      2.00000
      8     -28.2962      2.00000
      9     -28.2050      2.00000
     10     -28.1802      2.00000
     11     -28.1184      2.00000
     12     -28.1131      2.00000
     13     -28.0771      2.00000
     14     -28.0735      2.00000
     15     -28.0223      2.00000
     16     -28.0151      2.00000
     17     -27.9858      2.00000
     18     -27.9238      2.00000
     19     -27.8940      2.00000
     20     -27.8584      2.00000
     21     -27.8319      2.00000
     22     -27.8065      2.00000
     23     -27.7966      2.00000
     24     -27.7444      2.00000
     25     -12.9164      2.00000
     26     -12.7902      2.00000
     27     -12.6957      2.00000
     28     -12.5958      2.00000
     29     -12.4865      2.00000
     30     -12.4470      2.00000
     31     -12.2380      2.00000
     32     -12.0865      2.00000
     33     -11.9752      2.00000
     34     -11.8636      2.00000
     35     -11.8127      2.00000
     36     -11.7227      2.00000
     37      -4.5015      2.00000
     38      -4.2699      2.00000
     39      -3.9916      2.00000
     40      -3.6504      2.00000
     41      -3.6479      2.00000
     42      -3.2858      2.00000
     43      -2.4331      2.00000
     44      -2.0074      2.00000
     45      -1.9052      2.00000
     46      -1.8093      2.00000
     47      -1.7352      2.00000
     48      -1.6533      2.00000
     49      -1.5466      2.00000
     50      -1.5357      2.00000
     51      -1.5345      2.00000
     52      -1.5128      2.00000
     53      -1.2745      2.00000
     54      -1.0930      2.00000
     55      -0.9560      2.00000
     56      -0.8436      2.00000
     57      -0.7388      2.00000
     58      -0.6385      2.00000
     59      -0.6301      2.00000
     60      -0.5393      2.00000
     61      -0.2769      2.00000
     62      -0.2176      2.00000
     63      -0.1846      2.00000
     64      -0.1070      2.00000
     65      -0.0859      2.00000
     66      -0.0133      2.00000
     67       0.0074      2.00000
     68       0.0892      2.00000
     69       0.0980      2.00000
     70       0.1106      2.00000
     71       0.1310      2.00000
     72       0.1801      2.00000
     73       2.1438      2.00000
     74       2.2936      2.00000
     75       2.3911      2.00000
     76       2.4882      2.00000
     77       2.5011      2.00000
     78       2.6046      2.00000
     79       3.8893      0.00000
     80       4.0927      0.00000
     81       4.2281      0.00000
     82       4.2708      0.00000
     83       4.4426      0.00000
     84       4.6288      0.00000
     85       4.8105      0.00000
     86       4.8904      0.00000
     87       4.9773      0.00000
     88       5.0599      0.00000
     89       5.1556      0.00000
     90       5.1611      0.00000
     91       5.1657      0.00000
     92       5.1808      0.00000
     93       5.2358      0.00000
     94       5.2498      0.00000
     95       5.3371      0.00000
     96       5.4351      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4884      2.00000
      2     -59.3820      2.00000
      3     -59.2913      2.00000
      4     -59.1992      2.00000
      5     -59.1662      2.00000
      6     -59.1110      2.00000
      7     -28.3881      2.00000
      8     -28.2856      2.00000
      9     -28.2174      2.00000
     10     -28.1944      2.00000
     11     -28.1303      2.00000
     12     -28.1145      2.00000
     13     -28.1025      2.00000
     14     -28.0630      2.00000
     15     -28.0270      2.00000
     16     -28.0232      2.00000
     17     -28.0117      2.00000
     18     -27.9358      2.00000
     19     -27.9314      2.00000
     20     -27.8956      2.00000
     21     -27.8439      2.00000
     22     -27.8438      2.00000
     23     -27.8086      2.00000
     24     -27.7564      2.00000
     25     -12.6806      2.00000
     26     -12.5569      2.00000
     27     -12.4639      2.00000
     28     -12.3664      2.00000
     29     -12.2541      2.00000
     30     -12.2212      2.00000
     31     -12.0921      2.00000
     32     -11.9495      2.00000
     33     -11.8444      2.00000
     34     -11.7369      2.00000
     35     -11.6828      2.00000
     36     -11.6015      2.00000
     37      -4.2242      2.00000
     38      -4.0042      2.00000
     39      -3.7467      2.00000
     40      -3.4245      2.00000
     41      -3.3812      2.00000
     42      -3.0764      2.00000
     43      -2.5768      2.00000
     44      -2.5053      2.00000
     45      -2.4702      2.00000
     46      -2.3797      2.00000
     47      -2.2842      2.00000
     48      -2.1860      2.00000
     49      -2.1708      2.00000
     50      -2.1095      2.00000
     51      -1.9012      2.00000
     52      -1.8130      2.00000
     53      -1.7848      2.00000
     54      -1.6332      2.00000
     55      -1.4041      2.00000
     56      -1.2495      2.00000
     57      -1.1256      2.00000
     58      -1.0414      2.00000
     59      -1.0009      2.00000
     60      -0.8299      2.00000
     61      -0.4985      2.00000
     62      -0.4684      2.00000
     63      -0.3913      2.00000
     64      -0.3247      2.00000
     65      -0.2927      2.00000
     66      -0.2250      2.00000
     67      -0.1965      2.00000
     68      -0.1504      2.00000
     69      -0.1222      2.00000
     70      -0.0770      2.00000
     71      -0.0526      2.00000
     72      -0.0010      2.00000
     73       2.1089      2.00000
     74       2.1987      2.00000
     75       2.2922      2.00000
     76       2.3835      2.00000
     77       2.4437      2.00000
     78       2.4829      2.00000
     79       3.7384      0.00000
     80       3.9576      0.00000
     81       4.1492      0.00000
     82       4.1814      0.00000
     83       4.3895      0.00000
     84       4.6007      0.00000
     85       4.9298      0.00000
     86       5.0376      0.00000
     87       5.1170      0.00000
     88       5.1881      0.00000
     89       5.2663      0.00000
     90       5.2897      0.00000
     91       5.3463      0.00000
     92       5.3702      0.00000
     93       5.3944      0.00000
     94       5.4529      0.00000
     95       5.5442      0.00000
     96       5.6367      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4867      2.00000
      2     -59.3803      2.00000
      3     -59.2897      2.00000
      4     -59.1976      2.00000
      5     -59.1646      2.00000
      6     -59.1094      2.00000
      7     -28.3769      2.00000
      8     -28.2742      2.00000
      9     -28.2564      2.00000
     10     -28.1830      2.00000
     11     -28.1537      2.00000
     12     -28.1432      2.00000
     13     -28.0911      2.00000
     14     -28.0623      2.00000
     15     -28.0517      2.00000
     16     -28.0399      2.00000
     17     -28.0003      2.00000
     18     -27.9705      2.00000
     19     -27.9486      2.00000
     20     -27.9345      2.00000
     21     -27.8829      2.00000
     22     -27.8568      2.00000
     23     -27.8214      2.00000
     24     -27.7692      2.00000
     25     -12.4073      2.00000
     26     -12.2876      2.00000
     27     -12.1970      2.00000
     28     -12.1034      2.00000
     29     -11.9866      2.00000
     30     -11.9706      2.00000
     31     -11.9164      2.00000
     32     -11.7924      2.00000
     33     -11.6947      2.00000
     34     -11.5922      2.00000
     35     -11.5343      2.00000
     36     -11.4640      2.00000
     37      -3.9428      2.00000
     38      -3.7426      2.00000
     39      -3.5280      2.00000
     40      -3.3155      2.00000
     41      -3.1689      2.00000
     42      -3.1296      2.00000
     43      -3.1190      2.00000
     44      -3.0333      2.00000
     45      -2.9353      2.00000
     46      -2.8660      2.00000
     47      -2.7877      2.00000
     48      -2.7867      2.00000
     49      -2.6157      2.00000
     50      -2.5028      2.00000
     51      -2.4138      2.00000
     52      -2.3127      2.00000
     53      -2.2959      2.00000
     54      -2.1937      2.00000
     55      -1.6930      2.00000
     56      -1.4958      2.00000
     57      -1.3376      2.00000
     58      -1.2312      2.00000
     59      -1.1968      2.00000
     60      -1.0326      2.00000
     61      -0.7620      2.00000
     62      -0.7041      2.00000
     63      -0.6303      2.00000
     64      -0.5554      2.00000
     65      -0.5183      2.00000
     66      -0.4494      2.00000
     67      -0.4114      2.00000
     68      -0.3960      2.00000
     69      -0.3345      2.00000
     70      -0.2901      2.00000
     71      -0.2656      2.00000
     72      -0.1835      2.00000
     73       1.9939      2.00000
     74       2.0847      2.00000
     75       2.1776      2.00000
     76       2.2694      2.00000
     77       2.3392      2.00000
     78       2.3763      2.00000
     79       3.8030      0.00000
     80       4.0231      0.00000
     81       4.2393      0.00000
     82       4.2844      0.00000
     83       4.4823      0.00000
     84       4.7156      0.00000
     85       5.0681      0.00000
     86       5.2243      0.00000
     87       5.3247      0.00000
     88       5.4019      0.00000
     89       5.4283      0.00000
     90       5.4809      0.00000
     91       5.5408      0.00000
     92       5.6515      0.00000
     93       5.7232      0.00000
     94       5.7347      0.00000
     95       5.8166      0.00000
     96       5.9000      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4852      2.00000
      2     -59.3788      2.00000
      3     -59.2882      2.00000
      4     -59.1960      2.00000
      5     -59.1631      2.00000
      6     -59.1079      2.00000
      7     -28.3663      2.00000
      8     -28.2927      2.00000
      9     -28.2636      2.00000
     10     -28.1901      2.00000
     11     -28.1724      2.00000
     12     -28.1553      2.00000
     13     -28.0987      2.00000
     14     -28.0805      2.00000
     15     -28.0521      2.00000
     16     -28.0412      2.00000
     17     -28.0069      2.00000
     18     -27.9897      2.00000
     19     -27.9708      2.00000
     20     -27.9608      2.00000
     21     -27.9193      2.00000
     22     -27.8690      2.00000
     23     -27.8335      2.00000
     24     -27.7814      2.00000
     25     -12.1228      2.00000
     26     -12.0092      2.00000
     27     -11.9220      2.00000
     28     -11.8362      2.00000
     29     -11.7591      2.00000
     30     -11.7110      2.00000
     31     -11.6948      2.00000
     32     -11.6283      2.00000
     33     -11.5409      2.00000
     34     -11.4449      2.00000
     35     -11.3832      2.00000
     36     -11.3259      2.00000
     37      -3.9334      2.00000
     38      -3.8646      2.00000
     39      -3.7779      2.00000
     40      -3.6819      2.00000
     41      -3.5283      2.00000
     42      -3.4861      2.00000
     43      -3.4502      2.00000
     44      -3.3617      2.00000
     45      -3.2576      2.00000
     46      -3.1677      2.00000
     47      -3.1142      2.00000
     48      -2.9163      2.00000
     49      -2.8159      2.00000
     50      -2.8097      2.00000
     51      -2.7375      2.00000
     52      -2.7065      2.00000
     53      -2.5866      2.00000
     54      -2.4227      2.00000
     55      -1.7941      2.00000
     56      -1.5871      2.00000
     57      -1.4532      2.00000
     58      -1.3325      2.00000
     59      -1.3037      2.00000
     60      -1.1803      2.00000
     61      -0.9984      2.00000
     62      -0.9207      2.00000
     63      -0.8482      2.00000
     64      -0.7694      2.00000
     65      -0.7228      2.00000
     66      -0.6560      2.00000
     67      -0.6085      2.00000
     68      -0.6072      2.00000
     69      -0.5311      2.00000
     70      -0.4935      2.00000
     71      -0.4645      2.00000
     72      -0.3601      2.00000
     73       1.8996      2.00000
     74       1.9928      2.00000
     75       2.0859      2.00000
     76       2.1775      2.00000
     77       2.2440      2.00000
     78       2.2845      2.00000
     79       4.0705      0.00000
     80       4.2740      0.00000
     81       4.4746      0.00000
     82       4.5661      0.00000
     83       4.7014      0.00000
     84       4.9396      0.00000
     85       5.2000      0.00000
     86       5.3746      0.00000
     87       5.4817      0.00000
     88       5.5498      0.00000
     89       5.5885      0.00000
     90       5.7172      0.00000
     91       5.8283      0.00000
     92       5.9247      0.00000
     93       6.0254      0.00000
     94       6.1178      0.00000
     95       6.1504      0.00000
     96       6.2238      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4840      2.00000
      2     -59.3776      2.00000
      3     -59.2869      2.00000
      4     -59.1948      2.00000
      5     -59.1618      2.00000
      6     -59.1066      2.00000
      7     -28.3577      2.00000
      8     -28.3220      2.00000
      9     -28.2549      2.00000
     10     -28.2195      2.00000
     11     -28.1652      2.00000
     12     -28.1637      2.00000
     13     -28.1280      2.00000
     14     -28.0718      2.00000
     15     -28.0620      2.00000
     16     -28.0363      2.00000
     17     -28.0326      2.00000
     18     -28.0000      2.00000
     19     -27.9810      2.00000
     20     -27.9707      2.00000
     21     -27.9487      2.00000
     22     -27.8789      2.00000
     23     -27.8434      2.00000
     24     -27.7914      2.00000
     25     -11.8636      2.00000
     26     -11.7581      2.00000
     27     -11.6779      2.00000
     28     -11.6202      2.00000
     29     -11.5700      2.00000
     30     -11.5145      2.00000
     31     -11.4638      2.00000
     32     -11.4549      2.00000
     33     -11.3961      2.00000
     34     -11.3141      2.00000
     35     -11.2500      2.00000
     36     -11.2064      2.00000
     37      -4.3789      2.00000
     38      -4.3007      2.00000
     39      -4.2117      2.00000
     40      -4.1176      2.00000
     41      -3.9723      2.00000
     42      -3.9668      2.00000
     43      -3.7077      2.00000
     44      -3.6338      2.00000
     45      -3.5504      2.00000
     46      -3.4549      2.00000
     47      -3.2658      2.00000
     48      -3.2480      2.00000
     49      -3.0341      2.00000
     50      -2.8484      2.00000
     51      -2.6873      2.00000
     52      -2.5141      2.00000
     53      -2.5092      2.00000
     54      -2.2966      2.00000
     55      -1.7936      2.00000
     56      -1.6321      2.00000
     57      -1.5316      2.00000
     58      -1.4221      2.00000
     59      -1.3330      2.00000
     60      -1.2786      2.00000
     61      -1.1857      2.00000
     62      -1.0945      2.00000
     63      -1.0146      2.00000
     64      -0.9380      2.00000
     65      -0.8800      2.00000
     66      -0.8232      2.00000
     67      -0.7713      2.00000
     68      -0.7573      2.00000
     69      -0.6920      2.00000
     70      -0.6532      2.00000
     71      -0.6189      2.00000
     72      -0.5123      2.00000
     73       1.8601      2.00000
     74       1.9578      2.00000
     75       2.0509      2.00000
     76       2.1425      2.00000
     77       2.2059      2.00000
     78       2.2515      2.00000
     79       4.4366      0.00000
     80       4.6164      0.00000
     81       4.7852      0.00000
     82       4.9373      0.00000
     83       4.9739      0.00000
     84       5.1765      0.00000
     85       5.3353      0.00000
     86       5.4693      0.00000
     87       5.5734      0.00000
     88       5.6759      0.00000
     89       5.6958      0.00000
     90       5.8392      0.00000
     91       5.9118      0.00000
     92       6.0311      0.00000
     93       6.1310      0.00000
     94       6.1624      0.00000
     95       6.2250      0.00000
     96       6.4128      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.1940      2.00000
      5     -59.1610      2.00000
      6     -59.1058      2.00000
      7     -28.3520      2.00000
      8     -28.3408      2.00000
      9     -28.2492      2.00000
     10     -28.2384      2.00000
     11     -28.1717      2.00000
     12     -28.1580      2.00000
     13     -28.1470      2.00000
     14     -28.0685      2.00000
     15     -28.0661      2.00000
     16     -28.0552      2.00000
     17     -28.0269      2.00000
     18     -28.0189      2.00000
     19     -27.9772      2.00000
     20     -27.9753      2.00000
     21     -27.9676      2.00000
     22     -27.8853      2.00000
     23     -27.8499      2.00000
     24     -27.7978      2.00000
     25     -11.6753      2.00000
     26     -11.5787      2.00000
     27     -11.5217      2.00000
     28     -11.4791      2.00000
     29     -11.4336      2.00000
     30     -11.3884      2.00000
     31     -11.3388      2.00000
     32     -11.2886      2.00000
     33     -11.2741      2.00000
     34     -11.2176      2.00000
     35     -11.1575      2.00000
     36     -11.1247      2.00000
     37      -4.7039      2.00000
     38      -4.6173      2.00000
     39      -4.5295      2.00000
     40      -4.4346      2.00000
     41      -4.2920      2.00000
     42      -4.2896      2.00000
     43      -3.9663      2.00000
     44      -3.8828      2.00000
     45      -3.7978      2.00000
     46      -3.6981      2.00000
     47      -3.5304      2.00000
     48      -3.5283      2.00000
     49      -2.8619      2.00000
     50      -2.7056      2.00000
     51      -2.5725      2.00000
     52      -2.4209      2.00000
     53      -2.3585      2.00000
     54      -2.2115      2.00000
     55      -1.7645      2.00000
     56      -1.6714      2.00000
     57      -1.5702      2.00000
     58      -1.4703      2.00000
     59      -1.3433      2.00000
     60      -1.3327      2.00000
     61      -1.3086      2.00000
     62      -1.2106      2.00000
     63      -1.1113      2.00000
     64      -1.0546      2.00000
     65      -0.9660      2.00000
     66      -0.9379      2.00000
     67      -0.8739      2.00000
     68      -0.8485      2.00000
     69      -0.7963      2.00000
     70      -0.7507      2.00000
     71      -0.7100      2.00000
     72      -0.6238      2.00000
     73       1.8637      2.00000
     74       1.9671      2.00000
     75       2.0604      2.00000
     76       2.1532      2.00000
     77       2.2185      2.00000
     78       2.2694      2.00000
     79       4.7419      0.00000
     80       4.8889      0.00000
     81       5.0184      0.00000
     82       5.1679      0.00000
     83       5.2695      0.00000
     84       5.3350      0.00000
     85       5.4688      0.00000
     86       5.5368      0.00000
     87       5.6265      0.00000
     88       5.7219      0.00000
     89       5.8239      0.00000
     90       5.8761      0.00000
     91       5.9014      0.00000
     92       6.0303      0.00000
     93       6.1393      0.00000
     94       6.1664      0.00000
     95       6.2445      0.00000
     96       6.3204      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4829      2.00000
      2     -59.3765      2.00000
      3     -59.2858      2.00000
      4     -59.1937      2.00000
      5     -59.1607      2.00000
      6     -59.1055      2.00000
      7     -28.3501      2.00000
      8     -28.3474      2.00000
      9     -28.2472      2.00000
     10     -28.2450      2.00000
     11     -28.1739      2.00000
     12     -28.1561      2.00000
     13     -28.1536      2.00000
     14     -28.0707      2.00000
     15     -28.0641      2.00000
     16     -28.0618      2.00000
     17     -28.0255      2.00000
     18     -28.0250      2.00000
     19     -27.9794      2.00000
     20     -27.9742      2.00000
     21     -27.9734      2.00000
     22     -27.8876      2.00000
     23     -27.8521      2.00000
     24     -27.8001      2.00000
     25     -11.6047      2.00000
     26     -11.5130      2.00000
     27     -11.4737      2.00000
     28     -11.4242      2.00000
     29     -11.3925      2.00000
     30     -11.3325      2.00000
     31     -11.2991      2.00000
     32     -11.2307      2.00000
     33     -11.2246      2.00000
     34     -11.1785      2.00000
     35     -11.1241      2.00000
     36     -11.0953      2.00000
     37      -4.8187      2.00000
     38      -4.7309      2.00000
     39      -4.6431      2.00000
     40      -4.5481      2.00000
     41      -4.4071      2.00000
     42      -4.4032      2.00000
     43      -4.0606      2.00000
     44      -3.9743      2.00000
     45      -3.8883      2.00000
     46      -3.7878      2.00000
     47      -3.6285      2.00000
     48      -3.6222      2.00000
     49      -2.7887      2.00000
     50      -2.6453      2.00000
     51      -2.5255      2.00000
     52      -2.3884      2.00000
     53      -2.3073      2.00000
     54      -2.1855      2.00000
     55      -1.7512      2.00000
     56      -1.6834      2.00000
     57      -1.5827      2.00000
     58      -1.4841      2.00000
     59      -1.3544      2.00000
     60      -1.3474      2.00000
     61      -1.3454      2.00000
     62      -1.2541      2.00000
     63      -1.1375      2.00000
     64      -1.1010      2.00000
     65      -0.9992      2.00000
     66      -0.9686      2.00000
     67      -0.9090      2.00000
     68      -0.8864      2.00000
     69      -0.8279      2.00000
     70      -0.7827      2.00000
     71      -0.7363      2.00000
     72      -0.6693      2.00000
     73       1.8736      2.00000
     74       1.9781      2.00000
     75       2.0716      2.00000
     76       2.1649      2.00000
     77       2.2330      2.00000
     78       2.2847      2.00000
     79       4.8296      0.00000
     80       4.9588      0.00000
     81       5.0796      0.00000
     82       5.2324      0.00000
     83       5.3935      0.00000
     84       5.4178      0.00000
     85       5.5359      0.00000
     86       5.5826      0.00000
     87       5.6571      0.00000
     88       5.7629      0.00000
     89       5.8564      0.00000
     90       5.9079      0.00000
     91       5.9487      0.00000
     92       6.0756      0.00000
     93       6.1965      0.00000
     94       6.2029      0.00000
     95       6.2537      0.00000
     96       6.3386      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4869      2.00000
      2     -59.3805      2.00000
      3     -59.2898      2.00000
      4     -59.1977      2.00000
      5     -59.1647      2.00000
      6     -59.1095      2.00000
      7     -28.3779      2.00000
      8     -28.2753      2.00000
      9     -28.2493      2.00000
     10     -28.1841      2.00000
     11     -28.1465      2.00000
     12     -28.1455      2.00000
     13     -28.0922      2.00000
     14     -28.0551      2.00000
     15     -28.0528      2.00000
     16     -28.0422      2.00000
     17     -28.0014      2.00000
     18     -27.9633      2.00000
     19     -27.9509      2.00000
     20     -27.9274      2.00000
     21     -27.8758      2.00000
     22     -27.8591      2.00000
     23     -27.8237      2.00000
     24     -27.7716      2.00000
     25     -12.4347      2.00000
     26     -12.3145      2.00000
     27     -12.2236      2.00000
     28     -12.1295      2.00000
     29     -12.0132      2.00000
     30     -11.9943      2.00000
     31     -11.9346      2.00000
     32     -11.8076      2.00000
     33     -11.7091      2.00000
     34     -11.6061      2.00000
     35     -11.5486      2.00000
     36     -11.4771      2.00000
     37      -3.9543      2.00000
     38      -3.7486      2.00000
     39      -3.5183      2.00000
     40      -3.2334      2.00000
     41      -3.1120      2.00000
     42      -3.0909      2.00000
     43      -3.0021      2.00000
     44      -2.9225      2.00000
     45      -2.8512      2.00000
     46      -2.8003      2.00000
     47      -2.7037      2.00000
     48      -2.6825      2.00000
     49      -2.5915      2.00000
     50      -2.3819      2.00000
     51      -2.3043      2.00000
     52      -2.1938      2.00000
     53      -2.1579      2.00000
     54      -2.0728      2.00000
     55      -1.7666      2.00000
     56      -1.5921      2.00000
     57      -1.4527      2.00000
     58      -1.3495      2.00000
     59      -1.3142      2.00000
     60      -1.1513      2.00000
     61      -0.8269      2.00000
     62      -0.7390      2.00000
     63      -0.6961      2.00000
     64      -0.6432      2.00000
     65      -0.5484      2.00000
     66      -0.5335      2.00000
     67      -0.4296      2.00000
     68      -0.4254      2.00000
     69      -0.3941      2.00000
     70      -0.3578      2.00000
     71      -0.3171      2.00000
     72      -0.1649      2.00000
     73       2.1010      2.00000
     74       2.1925      2.00000
     75       2.2847      2.00000
     76       2.3768      2.00000
     77       2.4495      2.00000
     78       2.4852      2.00000
     79       3.6671      0.00000
     80       3.8968      0.00000
     81       4.1270      0.00000
     82       4.1660      0.00000
     83       4.3847      0.00000
     84       4.6258      0.00000
     85       5.0368      0.00000
     86       5.1851      0.00000
     87       5.2869      0.00000
     88       5.3693      0.00000
     89       5.3927      0.00000
     90       5.4625      0.00000
     91       5.4981      0.00000
     92       5.6600      0.00000
     93       5.7155      0.00000
     94       5.7506      0.00000
     95       5.8281      0.00000
     96       5.9187      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4854      2.00000
      2     -59.3790      2.00000
      3     -59.2884      2.00000
      4     -59.1962      2.00000
      5     -59.1633      2.00000
      6     -59.1081      2.00000
      7     -28.3677      2.00000
      8     -28.2800      2.00000
      9     -28.2650      2.00000
     10     -28.1773      2.00000
     11     -28.1738      2.00000
     12     -28.1618      2.00000
     13     -28.0859      2.00000
     14     -28.0819      2.00000
     15     -28.0586      2.00000
     16     -28.0426      2.00000
     17     -27.9941      2.00000
     18     -27.9911      2.00000
     19     -27.9673      2.00000
     20     -27.9581      2.00000
     21     -27.9066      2.00000
     22     -27.8754      2.00000
     23     -27.8400      2.00000
     24     -27.7879      2.00000
     25     -12.1657      2.00000
     26     -12.0508      2.00000
     27     -11.9630      2.00000
     28     -11.8754      2.00000
     29     -11.7871      2.00000
     30     -11.7520      2.00000
     31     -11.7291      2.00000
     32     -11.6521      2.00000
     33     -11.5624      2.00000
     34     -11.4652      2.00000
     35     -11.4042      2.00000
     36     -11.3445      2.00000
     37      -3.7860      2.00000
     38      -3.6276      2.00000
     39      -3.5743      2.00000
     40      -3.4635      2.00000
     41      -3.3702      2.00000
     42      -3.3271      2.00000
     43      -3.2573      2.00000
     44      -3.2279      2.00000
     45      -3.1640      2.00000
     46      -3.0644      2.00000
     47      -3.0035      2.00000
     48      -2.8096      2.00000
     49      -2.7790      2.00000
     50      -2.6680      2.00000
     51      -2.6438      2.00000
     52      -2.6069      2.00000
     53      -2.5378      2.00000
     54      -2.4267      2.00000
     55      -1.9601      2.00000
     56      -1.7768      2.00000
     57      -1.6474      2.00000
     58      -1.5285      2.00000
     59      -1.5179      2.00000
     60      -1.3803      2.00000
     61      -1.1944      2.00000
     62      -1.0982      2.00000
     63      -1.0059      2.00000
     64      -0.9131      2.00000
     65      -0.9011      2.00000
     66      -0.7886      2.00000
     67      -0.7655      2.00000
     68      -0.7416      2.00000
     69      -0.6220      2.00000
     70      -0.5551      2.00000
     71      -0.5102      2.00000
     72      -0.3475      2.00000
     73       2.0872      2.00000
     74       2.1849      2.00000
     75       2.2773      2.00000
     76       2.3702      2.00000
     77       2.4394      2.00000
     78       2.4814      2.00000
     79       3.8040      0.00000
     80       4.0272      0.00000
     81       4.2611      0.00000
     82       4.3405      0.00000
     83       4.5285      0.00000
     84       4.8007      0.00000
     85       5.1272      0.00000
     86       5.2900      0.00000
     87       5.3832      0.00000
     88       5.4665      0.00000
     89       5.4836      0.00000
     90       5.5989      0.00000
     91       5.8832      0.00000
     92       6.0242      0.00000
     93       6.1132      0.00000
     94       6.1708      0.00000
     95       6.2003      0.00000
     96       6.2652      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4841      2.00000
      2     -59.3777      2.00000
      3     -59.2871      2.00000
      4     -59.1949      2.00000
      5     -59.1620      2.00000
      6     -59.1068      2.00000
      7     -28.3587      2.00000
      8     -28.3060      2.00000
      9     -28.2559      2.00000
     10     -28.2035      2.00000
     11     -28.1767      2.00000
     12     -28.1648      2.00000
     13     -28.1120      2.00000
     14     -28.0735      2.00000
     15     -28.0728      2.00000
     16     -28.0336      2.00000
     17     -28.0203      2.00000
     18     -27.9841      2.00000
     19     -27.9822      2.00000
     20     -27.9821      2.00000
     21     -27.9327      2.00000
     22     -27.8904      2.00000
     23     -27.8549      2.00000
     24     -27.8029      2.00000
     25     -11.9040      2.00000
     26     -11.7964      2.00000
     27     -11.7143      2.00000
     28     -11.6490      2.00000
     29     -11.6004      2.00000
     30     -11.5362      2.00000
     31     -11.5010      2.00000
     32     -11.4806      2.00000
     33     -11.4165      2.00000
     34     -11.3306      2.00000
     35     -11.2673      2.00000
     36     -11.2206      2.00000
     37      -4.0784      2.00000
     38      -4.0183      2.00000
     39      -3.9251      2.00000
     40      -3.8332      2.00000
     41      -3.6927      2.00000
     42      -3.6728      2.00000
     43      -3.5215      2.00000
     44      -3.4548      2.00000
     45      -3.3694      2.00000
     46      -3.2855      2.00000
     47      -3.1253      2.00000
     48      -3.0371      2.00000
     49      -3.0292      2.00000
     50      -2.8571      2.00000
     51      -2.7101      2.00000
     52      -2.5592      2.00000
     53      -2.5579      2.00000
     54      -2.3631      2.00000
     55      -2.0156      2.00000
     56      -1.8686      2.00000
     57      -1.7707      2.00000
     58      -1.6676      2.00000
     59      -1.6061      2.00000
     60      -1.5335      2.00000
     61      -1.5123      2.00000
     62      -1.4050      2.00000
     63      -1.3087      2.00000
     64      -1.2015      2.00000
     65      -1.0972      2.00000
     66      -1.0852      2.00000
     67      -1.0611      2.00000
     68      -0.9199      2.00000
     69      -0.8013      2.00000
     70      -0.7221      2.00000
     71      -0.6880      2.00000
     72      -0.5274      2.00000
     73       2.1033      2.00000
     74       2.1975      2.00000
     75       2.2907      2.00000
     76       2.3822      2.00000
     77       2.4462      2.00000
     78       2.4882      2.00000
     79       4.1389      0.00000
     80       4.3379      0.00000
     81       4.5426      0.00000
     82       4.6846      0.00000
     83       4.7854      0.00000
     84       5.0467      0.00000
     85       5.2046      0.00000
     86       5.3278      0.00000
     87       5.4290      0.00000
     88       5.5241      0.00000
     89       5.5413      0.00000
     90       5.6730      0.00000
     91       6.1441      0.00000
     92       6.2724      0.00000
     93       6.3499      0.00000
     94       6.4423      0.00000
     95       6.5000      0.00000
     96       6.5978      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.1940      2.00000
      5     -59.1610      2.00000
      6     -59.1058      2.00000
      7     -28.3520      2.00000
      8     -28.3250      2.00000
      9     -28.2492      2.00000
     10     -28.2225      2.00000
     11     -28.1880      2.00000
     12     -28.1581      2.00000
     13     -28.1311      2.00000
     14     -28.0849      2.00000
     15     -28.0661      2.00000
     16     -28.0393      2.00000
     17     -28.0270      2.00000
     18     -28.0030      2.00000
     19     -27.9936      2.00000
     20     -27.9754      2.00000
     21     -27.9517      2.00000
     22     -27.9018      2.00000
     23     -27.8662      2.00000
     24     -27.8142      2.00000
     25     -11.6884      2.00000
     26     -11.5896      2.00000
     27     -11.5289      2.00000
     28     -11.4865      2.00000
     29     -11.4368      2.00000
     30     -11.3953      2.00000
     31     -11.3412      2.00000
     32     -11.2985      2.00000
     33     -11.2773      2.00000
     34     -11.2184      2.00000
     35     -11.1585      2.00000
     36     -11.1239      2.00000
     37      -4.4240      2.00000
     38      -4.3457      2.00000
     39      -4.2566      2.00000
     40      -4.1633      2.00000
     41      -4.0208      2.00000
     42      -4.0162      2.00000
     43      -3.7922      2.00000
     44      -3.7212      2.00000
     45      -3.6394      2.00000
     46      -3.5423      2.00000
     47      -3.3790      2.00000
     48      -3.3641      2.00000
     49      -2.8888      2.00000
     50      -2.7332      2.00000
     51      -2.6015      2.00000
     52      -2.4546      2.00000
     53      -2.3724      2.00000
     54      -2.2589      2.00000
     55      -2.0327      2.00000
     56      -1.9428      2.00000
     57      -1.8490      2.00000
     58      -1.7574      2.00000
     59      -1.7345      2.00000
     60      -1.6515      2.00000
     61      -1.6386      2.00000
     62      -1.6051      2.00000
     63      -1.5002      2.00000
     64      -1.3900      2.00000
     65      -1.3116      2.00000
     66      -1.2551      2.00000
     67      -1.2144      2.00000
     68      -1.0514      2.00000
     69      -0.9362      2.00000
     70      -0.8431      2.00000
     71      -0.8284      2.00000
     72      -0.6787      2.00000
     73       2.1436      2.00000
     74       2.2457      2.00000
     75       2.3390      2.00000
     76       2.4310      2.00000
     77       2.4928      2.00000
     78       2.5433      2.00000
     79       4.5748      0.00000
     80       4.7359      0.00000
     81       4.8892      0.00000
     82       5.0533      0.00000
     83       5.1279      0.00000
     84       5.1536      0.00000
     85       5.3087      0.00000
     86       5.4179      0.00000
     87       5.4702      0.00000
     88       5.5596      0.00000
     89       5.5786      0.00000
     90       5.7249      0.00000
     91       6.0053      0.00000
     92       6.1525      0.00000
     93       6.2838      0.00000
     94       6.4228      0.00000
     95       6.5129      0.00000
     96       6.6369      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4826      2.00000
      2     -59.3762      2.00000
      3     -59.2856      2.00000
      4     -59.1935      2.00000
      5     -59.1605      2.00000
      6     -59.1053      2.00000
      7     -28.3485      2.00000
      8     -28.3349      2.00000
      9     -28.2456      2.00000
     10     -28.2325      2.00000
     11     -28.1941      2.00000
     12     -28.1545      2.00000
     13     -28.1410      2.00000
     14     -28.0910      2.00000
     15     -28.0625      2.00000
     16     -28.0492      2.00000
     17     -28.0234      2.00000
     18     -28.0129      2.00000
     19     -27.9996      2.00000
     20     -27.9718      2.00000
     21     -27.9617      2.00000
     22     -27.9078      2.00000
     23     -27.8722      2.00000
     24     -27.8203      2.00000
     25     -11.5626      2.00000
     26     -11.4724      2.00000
     27     -11.4421      2.00000
     28     -11.3900      2.00000
     29     -11.3597      2.00000
     30     -11.2971      2.00000
     31     -11.2672      2.00000
     32     -11.2003      2.00000
     33     -11.1839      2.00000
     34     -11.1454      2.00000
     35     -11.0978      2.00000
     36     -11.0699      2.00000
     37      -4.6164      2.00000
     38      -4.5305      2.00000
     39      -4.4426      2.00000
     40      -4.3483      2.00000
     41      -4.2047      2.00000
     42      -4.2038      2.00000
     43      -3.9583      2.00000
     44      -3.8823      2.00000
     45      -3.7975      2.00000
     46      -3.6989      2.00000
     47      -3.5427      2.00000
     48      -3.5396      2.00000
     49      -2.7684      2.00000
     50      -2.6297      2.00000
     51      -2.5147      2.00000
     52      -2.3857      2.00000
     53      -2.2767      2.00000
     54      -2.1952      2.00000
     55      -2.0629      2.00000
     56      -1.9836      2.00000
     57      -1.9158      2.00000
     58      -1.8455      2.00000
     59      -1.7857      2.00000
     60      -1.7363      2.00000
     61      -1.6706      2.00000
     62      -1.6619      2.00000
     63      -1.5730      2.00000
     64      -1.4730      2.00000
     65      -1.4176      2.00000
     66      -1.3408      2.00000
     67      -1.2885      2.00000
     68      -1.1207      2.00000
     69      -1.0092      2.00000
     70      -0.9068      2.00000
     71      -0.9044      2.00000
     72      -0.7722      2.00000
     73       2.1828      2.00000
     74       2.2932      2.00000
     75       2.3876      2.00000
     76       2.4817      2.00000
     77       2.5447      2.00000
     78       2.6040      2.00000
     79       4.8882      0.00000
     80       5.0265      0.00000
     81       5.1282      0.00000
     82       5.2061      0.00000
     83       5.2646      0.00000
     84       5.3722      0.00000
     85       5.4814      0.00000
     86       5.5355      0.00000
     87       5.5739      0.00000
     88       5.5953      0.00000
     89       5.6210      0.00000
     90       5.7886      0.00000
     91       5.9916      0.00000
     92       6.0916      0.00000
     93       6.1853      0.00000
     94       6.2646      0.00000
     95       6.3367      0.00000
     96       6.4553      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4842      2.00000
      2     -59.3778      2.00000
      3     -59.2871      2.00000
      4     -59.1950      2.00000
      5     -59.1620      2.00000
      6     -59.1068      2.00000
      7     -28.3591      2.00000
      8     -28.2989      2.00000
      9     -28.2563      2.00000
     10     -28.1964      2.00000
     11     -28.1822      2.00000
     12     -28.1651      2.00000
     13     -28.1049      2.00000
     14     -28.0790      2.00000
     15     -28.0732      2.00000
     16     -28.0340      2.00000
     17     -28.0132      2.00000
     18     -27.9877      2.00000
     19     -27.9825      2.00000
     20     -27.9770      2.00000
     21     -27.9256      2.00000
     22     -27.8959      2.00000
     23     -27.8604      2.00000
     24     -27.8084      2.00000
     25     -11.9182      2.00000
     26     -11.8099      2.00000
     27     -11.7272      2.00000
     28     -11.6595      2.00000
     29     -11.6107      2.00000
     30     -11.5440      2.00000
     31     -11.5141      2.00000
     32     -11.4896      2.00000
     33     -11.4234      2.00000
     34     -11.3363      2.00000
     35     -11.2733      2.00000
     36     -11.2255      2.00000
     37      -3.9325      2.00000
     38      -3.8780      2.00000
     39      -3.7867      2.00000
     40      -3.6940      2.00000
     41      -3.5610      2.00000
     42      -3.5285      2.00000
     43      -3.4442      2.00000
     44      -3.3661      2.00000
     45      -3.2793      2.00000
     46      -3.2231      2.00000
     47      -3.1103      2.00000
     48      -2.9801      2.00000
     49      -2.9322      2.00000
     50      -2.8427      2.00000
     51      -2.7211      2.00000
     52      -2.5898      2.00000
     53      -2.5886      2.00000
     54      -2.4319      2.00000
     55      -2.0987      2.00000
     56      -1.9681      2.00000
     57      -1.8795      2.00000
     58      -1.7794      2.00000
     59      -1.7370      2.00000
     60      -1.6786      2.00000
     61      -1.6521      2.00000
     62      -1.5795      2.00000
     63      -1.4901      2.00000
     64      -1.3916      2.00000
     65      -1.2855      2.00000
     66      -1.2611      2.00000
     67      -1.0750      2.00000
     68      -0.9111      2.00000
     69      -0.7919      2.00000
     70      -0.7038      2.00000
     71      -0.6745      2.00000
     72      -0.5144      2.00000
     73       2.2033      2.00000
     74       2.2980      2.00000
     75       2.3909      2.00000
     76       2.4829      2.00000
     77       2.5467      2.00000
     78       2.5883      2.00000
     79       3.9944      0.00000
     80       4.2034      0.00000
     81       4.4252      0.00000
     82       4.5640      0.00000
     83       4.6886      0.00000
     84       4.9749      0.00000
     85       5.1270      0.00000
     86       5.2518      0.00000
     87       5.3582      0.00000
     88       5.4520      0.00000
     89       5.4689      0.00000
     90       5.5899      0.00000
     91       6.3178      0.00000
     92       6.3848      0.00000
     93       6.4683      0.00000
     94       6.5478      0.00000
     95       6.5973      0.00000
     96       6.6513      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.1940      2.00000
      5     -59.1610      2.00000
      6     -59.1058      2.00000
      7     -28.3520      2.00000
      8     -28.3121      2.00000
      9     -28.2492      2.00000
     10     -28.2096      2.00000
     11     -28.2011      2.00000
     12     -28.1580      2.00000
     13     -28.1181      2.00000
     14     -28.0980      2.00000
     15     -28.0661      2.00000
     16     -28.0269      2.00000
     17     -28.0263      2.00000
     18     -28.0067      2.00000
     19     -27.9901      2.00000
     20     -27.9753      2.00000
     21     -27.9388      2.00000
     22     -27.9148      2.00000
     23     -27.8792      2.00000
     24     -27.8273      2.00000
     25     -11.6968      2.00000
     26     -11.5967      2.00000
     27     -11.5337      2.00000
     28     -11.4913      2.00000
     29     -11.4391      2.00000
     30     -11.3996      2.00000
     31     -11.3427      2.00000
     32     -11.3049      2.00000
     33     -11.2794      2.00000
     34     -11.2189      2.00000
     35     -11.1592      2.00000
     36     -11.1234      2.00000
     37      -4.1710      2.00000
     38      -4.1111      2.00000
     39      -4.0193      2.00000
     40      -3.9274      2.00000
     41      -3.7940      2.00000
     42      -3.7755      2.00000
     43      -3.6404      2.00000
     44      -3.5809      2.00000
     45      -3.5069      2.00000
     46      -3.4123      2.00000
     47      -3.2642      2.00000
     48      -3.2219      2.00000
     49      -2.9266      2.00000
     50      -2.7779      2.00000
     51      -2.6580      2.00000
     52      -2.5472      2.00000
     53      -2.4152      2.00000
     54      -2.4008      2.00000
     55      -2.1748      2.00000
     56      -2.1277      2.00000
     57      -2.0545      2.00000
     58      -2.0186      2.00000
     59      -1.9650      2.00000
     60      -1.9323      2.00000
     61      -1.8799      2.00000
     62      -1.8665      2.00000
     63      -1.8287      2.00000
     64      -1.7525      2.00000
     65      -1.6892      2.00000
     66      -1.6456      2.00000
     67      -1.1994      2.00000
     68      -1.0447      2.00000
     69      -0.9315      2.00000
     70      -0.8233      2.00000
     71      -0.8212      2.00000
     72      -0.6711      2.00000
     73       2.3380      2.00000
     74       2.4316      2.00000
     75       2.5245      2.00000
     76       2.6156      2.00000
     77       2.6761      2.00000
     78       2.7180      2.00000
     79       4.3570      0.00000
     80       4.5242      0.00000
     81       4.6898      0.00000
     82       4.8803      0.00000
     83       4.9291      0.00000
     84       4.9956      0.00000
     85       5.1565      0.00000
     86       5.2197      0.00000
     87       5.3154      0.00000
     88       5.4118      0.00000
     89       5.4362      0.00000
     90       5.5885      0.00000
     91       6.3369      0.00000
     92       6.4595      0.00000
     93       6.5335      0.00000
     94       6.6330      0.00000
     95       6.6775      0.00000
     96       6.7927      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4825      2.00000
      2     -59.3761      2.00000
      3     -59.2855      2.00000
      4     -59.1933      2.00000
      5     -59.1603      2.00000
      6     -59.1052      2.00000
      7     -28.3475      2.00000
      8     -28.3195      2.00000
      9     -28.2446      2.00000
     10     -28.2170      2.00000
     11     -28.2146      2.00000
     12     -28.1534      2.00000
     13     -28.1256      2.00000
     14     -28.1115      2.00000
     15     -28.0615      2.00000
     16     -28.0338      2.00000
     17     -28.0224      2.00000
     18     -28.0202      2.00000
     19     -27.9976      2.00000
     20     -27.9707      2.00000
     21     -27.9462      2.00000
     22     -27.9284      2.00000
     23     -27.8927      2.00000
     24     -27.8408      2.00000
     25     -11.5384      2.00000
     26     -11.4486      2.00000
     27     -11.4224      2.00000
     28     -11.3698      2.00000
     29     -11.3382      2.00000
     30     -11.2764      2.00000
     31     -11.2461      2.00000
     32     -11.1813      2.00000
     33     -11.1596      2.00000
     34     -11.1234      2.00000
     35     -11.0806      2.00000
     36     -11.0529      2.00000
     37      -4.3454      2.00000
     38      -4.2679      2.00000
     39      -4.1800      2.00000
     40      -4.0874      2.00000
     41      -3.9479      2.00000
     42      -3.9385      2.00000
     43      -3.8182      2.00000
     44      -3.7625      2.00000
     45      -3.6779      2.00000
     46      -3.5818      2.00000
     47      -3.4411      2.00000
     48      -3.4212      2.00000
     49      -2.8094      2.00000
     50      -2.6868      2.00000
     51      -2.5956      2.00000
     52      -2.5135      2.00000
     53      -2.3982      2.00000
     54      -2.3844      2.00000
     55      -2.2947      2.00000
     56      -2.2932      2.00000
     57      -2.2304      2.00000
     58      -2.1741      2.00000
     59      -2.1197      2.00000
     60      -2.0580      2.00000
     61      -1.9873      2.00000
     62      -1.9588      2.00000
     63      -1.9440      2.00000
     64      -1.9343      2.00000
     65      -1.8799      2.00000
     66      -1.8143      2.00000
     67      -1.2771      2.00000
     68      -1.1296      2.00000
     69      -1.0256      2.00000
     70      -0.9238      2.00000
     71      -0.8999      2.00000
     72      -0.7886      2.00000
     73       2.4587      2.00000
     74       2.5648      2.00000
     75       2.6581      2.00000
     76       2.7507      2.00000
     77       2.8118      2.00000
     78       2.8663      2.00000
     79       4.7339      0.00000
     80       4.8280      0.00000
     81       4.9173      0.00000
     82       4.9588      0.00000
     83       5.0376      0.00000
     84       5.1702      0.00000
     85       5.3006      0.00000
     86       5.3487      0.00000
     87       5.3549      0.00000
     88       5.3918      0.00000
     89       5.4705      0.00000
     90       5.6084      0.00000
     91       6.0543      0.00000
     92       6.1450      0.00000
     93       6.2652      0.00000
     94       6.3742      0.00000
     95       6.4793      0.00000
     96       6.4830      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4823      2.00000
      2     -59.3759      2.00000
      3     -59.2852      2.00000
      4     -59.1931      2.00000
      5     -59.1601      2.00000
      6     -59.1049      2.00000
      7     -28.3459      2.00000
      8     -28.3218      2.00000
      9     -28.2430      2.00000
     10     -28.2195      2.00000
     11     -28.2194      2.00000
     12     -28.1518      2.00000
     13     -28.1279      2.00000
     14     -28.1165      2.00000
     15     -28.0599      2.00000
     16     -28.0361      2.00000
     17     -28.0251      2.00000
     18     -28.0208      2.00000
     19     -27.9999      2.00000
     20     -27.9691      2.00000
     21     -27.9486      2.00000
     22     -27.9333      2.00000
     23     -27.8976      2.00000
     24     -27.8458      2.00000
     25     -11.4791      2.00000
     26     -11.3991      2.00000
     27     -11.3812      2.00000
     28     -11.3382      2.00000
     29     -11.2896      2.00000
     30     -11.2433      2.00000
     31     -11.1986      2.00000
     32     -11.1513      2.00000
     33     -11.1073      2.00000
     34     -11.0870      2.00000
     35     -11.0524      2.00000
     36     -11.0260      2.00000
     37      -4.4090      2.00000
     38      -4.3243      2.00000
     39      -4.2373      2.00000
     40      -4.1442      2.00000
     41      -4.0014      2.00000
     42      -3.9959      2.00000
     43      -3.8854      2.00000
     44      -3.8277      2.00000
     45      -3.7406      2.00000
     46      -3.6443      2.00000
     47      -3.5057      2.00000
     48      -3.4921      2.00000
     49      -2.7836      2.00000
     50      -2.6350      2.00000
     51      -2.5779      2.00000
     52      -2.5194      2.00000
     53      -2.4818      2.00000
     54      -2.3970      2.00000
     55      -2.3377      2.00000
     56      -2.3155      2.00000
     57      -2.2712      2.00000
     58      -2.2250      2.00000
     59      -2.1997      2.00000
     60      -2.0810      2.00000
     61      -2.0046      2.00000
     62      -2.0004      2.00000
     63      -1.9829      2.00000
     64      -1.9763      2.00000
     65      -1.8990      2.00000
     66      -1.8431      2.00000
     67      -1.3043      2.00000
     68      -1.1576      2.00000
     69      -1.0593      2.00000
     70      -0.9600      2.00000
     71      -0.9262      2.00000
     72      -0.8344      2.00000
     73       2.5124      2.00000
     74       2.6240      2.00000
     75       2.7187      2.00000
     76       2.8130      2.00000
     77       2.8755      2.00000
     78       2.9370      2.00000
     79       4.7739      0.00000
     80       4.8834      0.00000
     81       4.9596      0.00000
     82       5.0610      0.00000
     83       5.2731      0.00000
     84       5.2919      0.00000
     85       5.3291      0.00000
     86       5.3510      0.00000
     87       5.4438      0.00000
     88       5.5609      0.00000
     89       5.6037      0.00000
     90       5.6290      0.00000
     91       5.8403      0.00000
     92       5.8994      0.00000
     93       6.0544      0.00000
     94       6.1474      0.00000
     95       6.3138      0.00000
     96       6.3195      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4824      2.00000
      2     -59.3760      2.00000
      3     -59.2854      2.00000
      4     -59.1932      2.00000
      5     -59.1603      2.00000
      6     -59.1051      2.00000
      7     -28.3471      2.00000
      8     -28.3114      2.00000
      9     -28.2442      2.00000
     10     -28.2244      2.00000
     11     -28.2089      2.00000
     12     -28.1531      2.00000
     13     -28.1214      2.00000
     14     -28.1174      2.00000
     15     -28.0612      2.00000
     16     -28.0301      2.00000
     17     -28.0257      2.00000
     18     -28.0220      2.00000
     19     -27.9894      2.00000
     20     -27.9704      2.00000
     21     -27.9383      2.00000
     22     -27.9381      2.00000
     23     -27.9026      2.00000
     24     -27.8507      2.00000
     25     -11.5307      2.00000
     26     -11.4408      2.00000
     27     -11.4158      2.00000
     28     -11.3630      2.00000
     29     -11.3309      2.00000
     30     -11.2695      2.00000
     31     -11.2389      2.00000
     32     -11.1748      2.00000
     33     -11.1516      2.00000
     34     -11.1157      2.00000
     35     -11.0746      2.00000
     36     -11.0470      2.00000
     37      -4.1851      2.00000
     38      -4.1216      2.00000
     39      -4.0345      2.00000
     40      -3.9418      2.00000
     41      -3.8111      2.00000
     42      -3.7880      2.00000
     43      -3.7387      2.00000
     44      -3.6993      2.00000
     45      -3.6158      2.00000
     46      -3.5197      2.00000
     47      -3.3936      2.00000
     48      -3.3597      2.00000
     49      -2.8810      2.00000
     50      -2.7964      2.00000
     51      -2.6923      2.00000
     52      -2.6678      2.00000
     53      -2.5628      2.00000
     54      -2.5306      2.00000
     55      -2.4095      2.00000
     56      -2.3770      2.00000
     57      -2.3643      2.00000
     58      -2.3021      2.00000
     59      -2.2296      2.00000
     60      -2.1710      2.00000
     61      -2.1015      2.00000
     62      -2.0945      2.00000
     63      -2.0808      2.00000
     64      -2.0313      2.00000
     65      -1.9928      2.00000
     66      -1.9579      2.00000
     67      -1.2654      2.00000
     68      -1.1306      2.00000
     69      -1.0283      2.00000
     70      -0.9286      2.00000
     71      -0.8964      2.00000
     72      -0.7939      2.00000
     73       2.5841      2.00000
     74       2.6836      2.00000
     75       2.7757      2.00000
     76       2.8675      2.00000
     77       2.9278      2.00000
     78       2.9737      2.00000
     79       4.6494      0.00000
     80       4.7067      0.00000
     81       4.8197      0.00000
     82       4.8424      0.00000
     83       4.9337      0.00000
     84       5.0614      0.00000
     85       5.1936      0.00000
     86       5.2177      0.00000
     87       5.2650      0.00000
     88       5.2757      0.00000
     89       5.3503      0.00000
     90       5.5035      0.00000
     91       6.1031      0.00000
     92       6.2598      0.00000
     93       6.3738      0.00000
     94       6.4621      0.00000
     95       6.4755      0.00000
     96       6.5344      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4821      2.00000
      2     -59.3756      2.00000
      3     -59.2850      2.00000
      4     -59.1929      2.00000
      5     -59.1599      2.00000
      6     -59.1047      2.00000
      7     -28.3445      2.00000
      8     -28.3075      2.00000
      9     -28.2416      2.00000
     10     -28.2404      2.00000
     11     -28.2050      2.00000
     12     -28.1504      2.00000
     13     -28.1374      2.00000
     14     -28.1136      2.00000
     15     -28.0585      2.00000
     16     -28.0460      2.00000
     17     -28.0218      2.00000
     18     -28.0194      2.00000
     19     -27.9856      2.00000
     20     -27.9677      2.00000
     21     -27.9542      2.00000
     22     -27.9342      2.00000
     23     -27.9185      2.00000
     24     -27.8667      2.00000
     25     -11.4347      2.00000
     26     -11.3655      2.00000
     27     -11.3453      2.00000
     28     -11.3120      2.00000
     29     -11.2505      2.00000
     30     -11.2170      2.00000
     31     -11.1594      2.00000
     32     -11.1256      2.00000
     33     -11.0670      2.00000
     34     -11.0568      2.00000
     35     -11.0279      2.00000
     36     -11.0006      2.00000
     37      -4.1593      2.00000
     38      -4.0864      2.00000
     39      -4.0045      2.00000
     40      -3.9133      2.00000
     41      -3.7928      2.00000
     42      -3.7798      2.00000
     43      -3.7613      2.00000
     44      -3.7503      2.00000
     45      -3.6674      2.00000
     46      -3.5714      2.00000
     47      -3.4626      2.00000
     48      -3.4349      2.00000
     49      -3.0098      2.00000
     50      -2.9783      2.00000
     51      -2.8943      2.00000
     52      -2.8054      2.00000
     53      -2.7083      2.00000
     54      -2.6722      2.00000
     55      -2.6057      2.00000
     56      -2.5939      2.00000
     57      -2.5038      2.00000
     58      -2.4348      2.00000
     59      -2.3882      2.00000
     60      -2.2028      2.00000
     61      -2.1859      2.00000
     62      -2.1635      2.00000
     63      -2.1234      2.00000
     64      -2.1087      2.00000
     65      -2.0247      2.00000
     66      -1.9664      2.00000
     67      -1.2926      2.00000
     68      -1.1742      2.00000
     69      -1.0818      2.00000
     70      -0.9876      2.00000
     71      -0.9341      2.00000
     72      -0.8689      2.00000
     73       2.7703      2.00000
     74       2.8753      2.00000
     75       2.9681      2.00000
     76       3.0607      2.00000
     77       3.1250      2.00000
     78       3.1773      2.00000
     79       4.6693      0.00000
     80       4.7243      0.00000
     81       4.8030      0.00000
     82       4.8981      0.00000
     83       5.0586      0.00000
     84       5.1032      0.00000
     85       5.1400      0.00000
     86       5.1819      0.00000
     87       5.2375      0.00000
     88       5.3640      0.00000
     89       5.3654      0.00000
     90       5.3899      0.00000
     91       5.7823      0.00000
     92       5.9899      0.00000
     93       6.0735      0.00000
     94       6.2856      0.00000
     95       6.3291      0.00000
     96       6.3388      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3755      2.00000
      3     -59.2849      2.00000
      4     -59.1927      2.00000
      5     -59.1598      2.00000
      6     -59.1046      2.00000
      7     -28.3434      2.00000
      8     -28.2986      2.00000
      9     -28.2541      2.00000
     10     -28.2405      2.00000
     11     -28.1961      2.00000
     12     -28.1511      2.00000
     13     -28.1494      2.00000
     14     -28.1047      2.00000
     15     -28.0597      2.00000
     16     -28.0574      2.00000
     17     -28.0183      2.00000
     18     -28.0129      2.00000
     19     -27.9766      2.00000
     20     -27.9679      2.00000
     21     -27.9667      2.00000
     22     -27.9322      2.00000
     23     -27.9254      2.00000
     24     -27.8804      2.00000
     25     -11.3963      2.00000
     26     -11.3407      2.00000
     27     -11.3203      2.00000
     28     -11.2869      2.00000
     29     -11.2231      2.00000
     30     -11.1927      2.00000
     31     -11.1317      2.00000
     32     -11.1020      2.00000
     33     -11.0371      2.00000
     34     -11.0346      2.00000
     35     -11.0091      2.00000
     36     -10.9794      2.00000
     37      -3.9905      2.00000
     38      -3.9784      2.00000
     39      -3.8880      2.00000
     40      -3.7943      2.00000
     41      -3.7504      2.00000
     42      -3.7316      2.00000
     43      -3.6750      2.00000
     44      -3.6333      2.00000
     45      -3.5998      2.00000
     46      -3.5191      2.00000
     47      -3.4736      2.00000
     48      -3.4336      2.00000
     49      -3.2350      2.00000
     50      -3.2246      2.00000
     51      -3.1379      2.00000
     52      -3.0357      2.00000
     53      -2.9188      2.00000
     54      -2.8598      2.00000
     55      -2.7947      2.00000
     56      -2.6915      2.00000
     57      -2.6013      2.00000
     58      -2.5203      2.00000
     59      -2.3996      2.00000
     60      -2.2714      2.00000
     61      -2.2398      2.00000
     62      -2.2152      2.00000
     63      -2.1275      2.00000
     64      -2.1118      2.00000
     65      -2.0387      2.00000
     66      -1.9735      2.00000
     67      -1.2909      2.00000
     68      -1.1912      2.00000
     69      -1.1014      2.00000
     70      -1.0097      2.00000
     71      -0.9452      2.00000
     72      -0.8999      2.00000
     73       2.9279      2.00000
     74       3.0255      2.00000
     75       3.1176      2.00000
     76       3.2087      2.00000
     77       3.2780      2.00000
     78       3.3228      2.00000
     79       4.6043      0.00000
     80       4.6736      0.00000
     81       4.7580      0.00000
     82       4.8530      0.00000
     83       4.9185      0.00000
     84       5.0213      0.00000
     85       5.0888      0.00000
     86       5.1205      0.00000
     87       5.1271      0.00000
     88       5.1996      0.00000
     89       5.2480      0.00000
     90       5.2947      0.00000
     91       5.8897      0.00000
     92       6.0069      0.00000
     93       6.0345      0.00000
     94       6.1844      0.00000
     95       6.2456      0.00000
     96       6.4651      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 65.818  69.440  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.440  73.267  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.006  -0.000  -0.000  22.665  -0.000  -0.000
  0.081   0.086  -0.000  17.006   0.000  -0.000  22.665   0.000
  0.000   0.000  -0.000   0.000  17.006  -0.000   0.000  22.665
 -0.000  -0.000  22.665  -0.000  -0.000  30.216  -0.000  -0.000
  0.109   0.115  -0.000  22.665   0.000  -0.000  30.216   0.000
  0.000   0.000  -0.000   0.000  22.665  -0.000   0.000  30.216
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
 -0.000  -0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
  0.000   0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.857  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910  -0.000  -0.000  -0.942  -0.000   0.000  -0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.933   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246  -0.000   0.000  -1.267   0.000  -0.000   0.000   0.139  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145  -0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.857  -0.942   0.000  -1.267   0.000   0.000   0.489   0.000   0.000  -0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000  -0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000   0.000   0.171   0.000   0.000  -0.045  -0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000   0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.509   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.535 111.167
 
    CHARGE:  cpu time    0.6950: real time    0.6958
    FORLOC:  cpu time    0.0121: real time    0.0122
    FORNL :  cpu time    6.2171: real time    6.2247
    STRESS:  cpu time   18.8762: real time   18.8993
    FORCOR:  cpu time    0.1016: real time    0.1017
    FORHAR:  cpu time    0.0342: real time    0.0343
    MIXING:  cpu time    0.0062: real time    0.0063
    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)   -5.14809

 E6    (eV) :    -2.0394
 E8    (eV) :    -3.1087
 % E8        : 60.39
    FORVDW:  cpu time    0.0690: real time    0.0692

  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  294448.94495294448.94495************    -0.00000     0.00000    -0.00000
  Hartree297102.88619297102.88619************     0.00000    -0.00000     0.00000
  E(xc)    -663.64905  -663.64905  -665.31499    -0.00000     0.00000    -0.00000
  Local  ************************594521.51913    -0.00013     0.00000    -0.00000
  n-local  1360.40435  1369.28037  1381.60254   -25.96661     0.19873    -0.02360
  augment  -408.20453  -408.20437  -408.97065     0.00014     0.00000    -0.00000
  Kinetic  2334.33357  2384.99999  2319.78995   -73.44082    -0.57015    -1.94901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.69126    -4.69126    -4.41775    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.13515    42.13515    45.68443     0.00000     0.00000    -0.00000
  in kB      75.71672    75.71672    82.09475     0.00000     0.00000    -0.00000
  external pressure =       77.84 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
 -----------------------------------------------------------------------------------------------
   0.113E-06 -.549E-07 0.427E+04   0.757E-07 -.422E-07 -.428E+04   0.104E-16 -.677E-17 0.810E+00   0.886E-08 -.511E-08 -.443E-01
   0.124E-06 -.290E-07 0.296E+04   0.794E-07 -.443E-07 -.295E+04   0.278E-16 0.136E-16 -.116E+01   0.669E-08 -.386E-08 0.370E-01
   -.758E-06 0.407E-06 0.277E+04   -.151E-06 0.889E-07 -.277E+04   0.217E-18 0.239E-17 0.110E+01   0.743E-08 -.429E-08 -.386E-01
   -.711E-06 0.416E-06 0.145E+04   -.154E-06 0.904E-07 -.144E+04   0.000E+00 -.230E-18 -.113E+01   0.786E-08 -.454E-08 0.394E-01
   0.908E-06 -.591E-06 0.126E+04   0.818E-07 -.458E-07 -.127E+04   0.434E-18 0.174E-17 0.108E+01   0.746E-08 -.431E-08 -.407E-01
   0.938E-06 -.564E-06 -.567E+02   0.795E-07 -.443E-07 0.596E+02   -.486E-16 -.232E-18 -.115E+01   0.786E-08 -.454E-08 0.394E-01
   0.604E-07 -.108E-06 -.240E+03   0.737E-07 -.411E-07 0.237E+03   0.157E-17 0.109E-17 0.108E+01   0.790E-08 -.456E-08 -.434E-01
   0.112E-06 -.850E-07 -.156E+04   0.792E-07 -.442E-07 0.156E+04   0.278E-16 -.230E-18 -.113E+01   0.792E-08 -.457E-08 0.402E-01
   -.751E-06 0.379E-06 -.174E+04   -.151E-06 0.886E-07 0.174E+04   0.000E+00 0.174E-17 0.108E+01   0.765E-08 -.442E-08 -.425E-01
   -.731E-06 0.427E-06 -.306E+04   -.148E-06 0.872E-07 0.306E+04   0.104E-16 -.148E-18 -.729E+00   0.115E-07 -.662E-08 0.520E-01
   0.910E-06 -.605E-06 -.237E+04   0.765E-07 -.426E-07 0.236E+04   0.000E+00 0.152E-18 0.751E+00   0.103E-07 -.592E-08 -.494E-01
   0.941E-06 -.568E-06 -.368E+04   0.757E-07 -.422E-07 0.368E+04   0.347E-17 -.161E-18 -.792E+00   0.111E-07 -.640E-08 0.484E-01
   -.285E-05 0.161E-05 0.620E+04   -.152E-06 0.849E-07 -.620E+04   -.104E-16 0.568E-21 0.280E-02   -.789E-08 0.455E-08 -.113E-01
   0.285E-05 -.167E-05 0.361E+04   0.297E-06 -.175E-06 -.361E+04   0.347E-17 -.630E-20 -.311E-01   -.539E-08 0.311E-08 0.746E-03
   -.560E-07 0.145E-07 0.103E+04   -.153E-06 0.852E-07 -.103E+04   -.347E-17 -.518E-20 -.255E-01   -.650E-08 0.375E-08 -.484E-04
   -.285E-05 0.164E-05 -.154E+04   -.153E-06 0.855E-07 0.154E+04   0.347E-17 0.693E-17 -.281E-01   -.280E-08 0.162E-08 -.111E-02
   0.289E-05 -.166E-05 -.412E+04   0.297E-06 -.174E-06 0.412E+04   0.104E-16 0.139E-16 -.342E-01   0.247E-10 -.143E-10 0.135E-01
   -.272E-07 0.325E-07 -.518E+04   -.152E-06 0.849E-07 0.518E+04   -.139E-16 0.186E-20 0.916E-02   -.840E-08 0.485E-08 -.134E-02
 -----------------------------------------------------------------------------------------------
   0.111E-05 -.102E-05 0.306E+00   0.730E-13 -.272E-12 0.273E-11   0.230E-16 0.338E-16 -.315E+00   0.715E-07 -.413E-07 -.187E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.943950
      0.00000      0.00000      8.78745        -0.000000      0.000000      1.750828
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.720069
      1.76964      1.02170     15.67418         0.000000      0.000000      1.749859
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.741530
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.736292
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.743352
      0.00000      0.00000     29.50328        -0.000000      0.000000      1.746178
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.764783
      1.76964      1.02170     36.41728         0.000000      0.000000      2.030152
     -0.00000      2.04340     43.66285        -0.000000     -0.000000     -2.046127
     -0.00000      2.04340     47.32253         0.000000      0.000000      1.976343
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.042062
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001500
      0.00000      0.00000     20.76013        -0.000000     -0.000000     -0.000799
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.008421
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.036608
      0.00000      0.00000     45.49002         0.000000      0.000000      0.056551
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.011061


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.58649411 eV

  energy  without entropy=     -107.58649411  energy(sigma->0) =     -107.58649411
 


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


    POTLOK:  cpu time    0.3209: real time    0.3213


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


     LOOP+:  cpu time  684.3465: real time  685.5037
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.509   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.535 111.167
 

 total amount of memory used by VASP MPI-rank0   112993. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4664. 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):      694.992
                            User time (sec):      668.756
                          System time (sec):       26.236
                         Elapsed time (sec):      696.647
  
                   Maximum memory used (kb):      237120.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87370
                          Major page faults:            0
                 Voluntary context switches:         1261
