 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:30:09
 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_d18             
  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  0.702-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.746-  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  0.724-  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_d18             

 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  0.70160278
   0.33333333  0.66666667  0.74613128
   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  0.72383455
 
 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 57.66285025
  -0.00000000  2.04339972 61.32252757
   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 59.49001938
 


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


 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   :       9903.38 KBytes
  max/ min on nodes  :       2521.03       2427.72


 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   112994. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4665. 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    0.0018: real time    0.0018


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


    POTLOK:  cpu time    0.1012: real time    0.1014
    SETDIJ:  cpu time    0.3584: real time    0.3588
     EDDAV:  cpu time   27.0409: real time   27.0963
       DOS:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   27.5034: real time   27.5595

 eigenvalue-minimisations  :  8536
 total energy-change (2. order) : 0.1231592E+04  (-0.6611142E+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  =    197626.91479126
  -Hartree energ DENC   =   -208121.88570521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933675
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00920713
  eigenvalues    EBANDS =      -868.94813383
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1231.59240392 eV

  energy without entropy =     1231.60161105  energy(sigma->0) =     1231.59700749


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




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


     EDDAV:  cpu time   27.6143: real time   27.6713
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   27.6158: real time   27.6729

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) :-0.1228834E+04  (-0.1199305E+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  =    197626.91479126
  -Hartree energ DENC   =   -208121.88570521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933675
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00261129
  eigenvalues    EBANDS =     -2097.78848322
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.75865037 eV

  energy without entropy =        2.76126167  energy(sigma->0) =        2.75995602


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




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


     EDDAV:  cpu time   26.0655: real time   26.1193
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   26.0662: real time   26.1200

 eigenvalue-minimisations  :  8424
 total energy-change (2. order) :-0.1057469E+03  (-0.1048769E+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  =    197626.91479126
  -Hartree energ DENC   =   -208121.88570521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933675
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.53802155
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.98827667 eV

  energy without entropy =     -102.98827667  energy(sigma->0) =     -102.98827667


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




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


     EDDAV:  cpu time   28.7551: real time   28.8148
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   28.7558: real time   28.8155

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) :-0.4366824E+01  (-0.4346323E+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  =    197626.91479126
  -Hartree energ DENC   =   -208121.88570521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933675
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.90484571
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35510083 eV

  energy without entropy =     -107.35510083  energy(sigma->0) =     -107.35510083


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




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


     EDDAV:  cpu time   29.4998: real time   29.5588
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.6000: real time    0.6011
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   30.1041: real time   30.1642

 eigenvalue-minimisations  :  9896
 total energy-change (2. order) :-0.1331496E+00  (-0.1328912E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8329246 magnetization 

 Broyden mixing:
  rms(total) = 0.23290E+01    rms(broyden)= 0.23290E+01
  rms(prec ) = 0.23330E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208121.88570521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933675
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.03799532
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48825044 eV

  energy without entropy =     -107.48825044  energy(sigma->0) =     -107.48825044


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




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


    POTLOK:  cpu time    0.0866: real time    0.0867
    SETDIJ:  cpu time    0.2243: real time    0.2246
     EDDAV:  cpu time   25.9838: real time   26.0363
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6901: real time    0.6915
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   26.9900: real time   27.0443

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) : 0.1858503E+01  (-0.1145874E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7744005 magnetization 

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

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4284
  4.4284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208157.39738813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33130223
  PAW double counting   =      9723.21911617    -9267.13509980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2169.27196876
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62974737 eV

  energy without entropy =     -105.62974737  energy(sigma->0) =     -105.62974737


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




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


    POTLOK:  cpu time    0.0856: real time    0.0858
    SETDIJ:  cpu time    0.2246: real time    0.2249
     EDDAV:  cpu time   24.8973: real time   24.9493
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6971: real time    0.6985
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   25.9095: real time   25.9634

 eigenvalue-minimisations  :  8104
 total energy-change (2. order) : 0.2920334E+01  (-0.1177894E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4587675 magnetization 

 Broyden mixing:
  rms(total) = 0.71725E+00    rms(broyden)= 0.71725E+00
  rms(prec ) = 0.71882E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9527
  1.3579  6.5474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208242.08199965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.06760353
  PAW double counting   =     10752.31704605   -10300.16767323
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =     -2076.46868063
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.70941313 eV

  energy without entropy =     -102.70941300  energy(sigma->0) =     -102.70941307


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




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


    POTLOK:  cpu time    0.0940: real time    0.0942
    SETDIJ:  cpu time    0.2372: real time    0.2375
     EDDAV:  cpu time   26.3249: real time   26.3792
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.7201: real time    0.7216
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   27.3811: real time   27.4375

 eigenvalue-minimisations  :  8736
 total energy-change (2. order) : 0.3349262E-01  (-0.3281057E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2188528 magnetization 

 Broyden mixing:
  rms(total) = 0.49470E+00    rms(broyden)= 0.49469E+00
  rms(prec ) = 0.49600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5188
  8.1206  1.2179  1.2179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208225.21007322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49280378
  PAW double counting   =     11406.45455573   -10956.11327712
  entropy T*S    EENTRO =        -0.00001125
  eigenvalues    EBANDS =     -2090.92420935
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67592051 eV

  energy without entropy =     -102.67590925  energy(sigma->0) =     -102.67591488


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




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


    POTLOK:  cpu time    0.0924: real time    0.0925
    SETDIJ:  cpu time    0.2379: real time    0.2381
     EDDAV:  cpu time   29.0227: real time   29.0826
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.6840: real time    0.6854
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   30.0419: real time   30.1036

 eigenvalue-minimisations  :  9776
 total energy-change (2. order) :-0.1550735E+00  (-0.4620499E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0899774 magnetization 

 Broyden mixing:
  rms(total) = 0.35879E+00    rms(broyden)= 0.35879E+00
  rms(prec ) = 0.36067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4555
  9.1012  1.0462  1.8373  1.8373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208218.60704097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32992768
  PAW double counting   =     11849.91779878   -11400.26379569
  entropy T*S    EENTRO =        -0.00001306
  eigenvalues    EBANDS =     -2096.83216166
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83099398 eV

  energy without entropy =     -102.83098092  energy(sigma->0) =     -102.83098745


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




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


    POTLOK:  cpu time    0.0927: real time    0.0929
    SETDIJ:  cpu time    0.2595: real time    0.2599
     EDDAV:  cpu time   25.0075: real time   25.0588
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.6767: real time    0.6782
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   26.0419: real time   26.0952

 eigenvalue-minimisations  :  8232
 total energy-change (2. order) : 0.1864353E+00  (-0.1829628E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1252461 magnetization 

 Broyden mixing:
  rms(total) = 0.24931E+00    rms(broyden)= 0.24931E+00
  rms(prec ) = 0.25064E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6761
  9.8346  4.5389  2.0367  0.9852  0.9852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208205.30051795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.57266696
  PAW double counting   =     12187.97790570   -11737.82463704
  entropy T*S    EENTRO =        -0.00000048
  eigenvalues    EBANDS =     -2110.69426682
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.64455870 eV

  energy without entropy =     -102.64455822  energy(sigma->0) =     -102.64455846


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




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


    POTLOK:  cpu time    0.0948: real time    0.0949
    SETDIJ:  cpu time    0.2232: real time    0.2236
     EDDAV:  cpu time   24.3968: real time   24.4465
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6998: real time    0.7011
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   25.4193: real time   25.4709

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.2104470E+00  (-0.8285661E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3250995 magnetization 

 Broyden mixing:
  rms(total) = 0.14438E+00    rms(broyden)= 0.14438E+00
  rms(prec ) = 0.14443E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1080
  9.8450  4.5349  2.0907  0.9762  0.9762  0.2249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208199.04599752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18890416
  PAW double counting   =     12476.30844195   -12024.68675419
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.82299699
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43411168 eV

  energy without entropy =     -102.43411167  energy(sigma->0) =     -102.43411167


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




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


    POTLOK:  cpu time    0.0990: real time    0.0992
    SETDIJ:  cpu time    0.2251: real time    0.2255
     EDDAV:  cpu time   26.6399: real time   26.6944
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7056: real time    0.7071
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   27.6750: real time   27.7316

 eigenvalue-minimisations  :  8896
 total energy-change (2. order) :-0.8480659E-02  (-0.8302689E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3367893 magnetization 

 Broyden mixing:
  rms(total) = 0.48038E-01    rms(broyden)= 0.48037E-01
  rms(prec ) = 0.48297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7007
  9.3561  4.6781  1.9968  0.9532  0.9532  0.4839  0.4839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208199.96413801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20005681
  PAW double counting   =     12482.57626461   -12030.93844942
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.94061724
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44259234 eV

  energy without entropy =     -102.44259233  energy(sigma->0) =     -102.44259233


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




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


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.2228: real time    0.2230
     EDDAV:  cpu time   25.7138: real time   25.7705
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7368: real time    0.7384
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   26.7755: real time   26.8343

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) : 0.4135789E-02  (-0.9233650E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3362755 magnetization 

 Broyden mixing:
  rms(total) = 0.69934E-01    rms(broyden)= 0.69934E-01
  rms(prec ) = 0.69972E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6150
  9.3649  4.4565  2.2119  1.3499  1.3499  0.9194  0.9194  0.3479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208196.55113737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18980477
  PAW double counting   =     12419.95991636   -11968.29686441
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2121.36446681
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43845655 eV

  energy without entropy =     -102.43845654  energy(sigma->0) =     -102.43845654


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




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


    POTLOK:  cpu time    0.1080: real time    0.1083
    SETDIJ:  cpu time    0.4578: real time    0.4583
     EDDAV:  cpu time   26.1961: real time   26.2533
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6847: real time    0.6861
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   27.4523: real time   27.5117

 eigenvalue-minimisations  :  8688
 total energy-change (2. order) :-0.5484361E-04  (-0.1913747E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3257966 magnetization 

 Broyden mixing:
  rms(total) = 0.49884E-01    rms(broyden)= 0.49884E-01
  rms(prec ) = 0.49926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9558
 10.0387  5.7948  4.2931  1.6064  1.6064  1.0883  0.9886  0.8244  0.3616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.24784821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18486545
  PAW double counting   =     12416.59655694   -11964.97368105
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.62269545
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43851139 eV

  energy without entropy =     -102.43851138  energy(sigma->0) =     -102.43851139


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




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


    POTLOK:  cpu time    0.0948: real time    0.0951
    SETDIJ:  cpu time    0.2218: real time    0.2220
     EDDAV:  cpu time   25.2048: real time   25.2551
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7040: real time    0.7053
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   26.2312: real time   26.2832

 eigenvalue-minimisations  :  8240
 total energy-change (2. order) : 0.6925734E-03  (-0.5679654E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3261245 magnetization 

 Broyden mixing:
  rms(total) = 0.39689E-01    rms(broyden)= 0.39689E-01
  rms(prec ) = 0.39697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0078
  9.8967  7.7660  4.7128  1.9024  1.3252  1.3252  1.0372  0.8761  0.8761  0.3599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.50887247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25324684
  PAW double counting   =     12452.49167034   -12000.78958350
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.50857096
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43781882 eV

  energy without entropy =     -102.43781881  energy(sigma->0) =     -102.43781881


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




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


    POTLOK:  cpu time    0.0966: real time    0.0968
    SETDIJ:  cpu time    0.2251: real time    0.2253
     EDDAV:  cpu time   27.0619: real time   27.1176
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7238: real time    0.7254
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   28.1147: real time   28.1723

 eigenvalue-minimisations  :  9056
 total energy-change (2. order) :-0.1736692E-03  (-0.1330162E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3163389 magnetization 

 Broyden mixing:
  rms(total) = 0.40043E-01    rms(broyden)= 0.40043E-01
  rms(prec ) = 0.40061E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7897
  9.9506  7.7859  4.8036  1.8833  1.3191  1.3191  1.1199  0.8844  0.8844  0.3681
  0.3681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.62513121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25021325
  PAW double counting   =     12436.71108291   -11985.03589893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.36254944
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43799249 eV

  energy without entropy =     -102.43799248  energy(sigma->0) =     -102.43799248


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




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


    POTLOK:  cpu time    0.1086: real time    0.1088
    SETDIJ:  cpu time    0.2512: real time    0.2531
     EDDAV:  cpu time   25.7411: real time   25.7937
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7091: real time    0.7104
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   26.8160: real time   26.8721

 eigenvalue-minimisations  :  8520
 total energy-change (2. order) : 0.2669414E-05  (-0.1297406E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3149209 magnetization 

 Broyden mixing:
  rms(total) = 0.39256E-01    rms(broyden)= 0.39256E-01
  rms(prec ) = 0.39274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6197
  9.8781  7.8096  4.7746  1.9244  1.3398  1.3398  1.0821  0.8806  0.8806  0.3599
  0.5835  0.5835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.70677992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24761224
  PAW double counting   =     12437.62115079   -11985.95443279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.26983106
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43798982 eV

  energy without entropy =     -102.43798981  energy(sigma->0) =     -102.43798982


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




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


    POTLOK:  cpu time    0.0976: real time    0.0978
    SETDIJ:  cpu time    0.2234: real time    0.2237
     EDDAV:  cpu time   24.1972: real time   24.2470
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6818: real time    0.6830
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   25.2064: real time   25.2579

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) : 0.9531919E-05  (-0.2136105E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3154011 magnetization 

 Broyden mixing:
  rms(total) = 0.40418E-01    rms(broyden)= 0.40418E-01
  rms(prec ) = 0.40436E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8555
  9.5882  8.7467  4.9532  3.6770  2.0143  2.0143  1.1567  1.1567  1.0489  0.8785
  0.8785  0.3601  0.6487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.49608543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24760171
  PAW double counting   =     12438.03146130   -11986.36263590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.48261290
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43798029 eV

  energy without entropy =     -102.43798028  energy(sigma->0) =     -102.43798028


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




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


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.2237: real time    0.2240
     EDDAV:  cpu time   25.0748: real time   25.1270
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7073: real time    0.7085
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   26.1079: real time   26.1620

 eigenvalue-minimisations  :  8184
 total energy-change (2. order) : 0.1825680E-03  (-0.2577802E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3186788 magnetization 

 Broyden mixing:
  rms(total) = 0.32489E-01    rms(broyden)= 0.32489E-01
  rms(prec ) = 0.32498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8239
  9.9053  8.9709  5.2406  3.9523  2.4103  1.9720  1.1795  1.1795  1.1115  0.3601
  0.9019  0.9019  0.7246  0.7246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.16951928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24834397
  PAW double counting   =     12450.62066634   -11998.95402172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.80755795
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43779772 eV

  energy without entropy =     -102.43779771  energy(sigma->0) =     -102.43779772


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




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


    POTLOK:  cpu time    0.0979: real time    0.0981
    SETDIJ:  cpu time    0.2251: real time    0.2255
     EDDAV:  cpu time   24.4476: real time   24.4987
       DOS:  cpu time    0.0012: real time    0.0011
    CHARGE:  cpu time    0.7044: real time    0.7058
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   25.4825: real time   25.5356

 eigenvalue-minimisations  :  7880
 total energy-change (2. order) : 0.2418370E-04  (-0.9360148E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3206229 magnetization 

 Broyden mixing:
  rms(total) = 0.29624E-01    rms(broyden)= 0.29624E-01
  rms(prec ) = 0.29629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6884
 10.2398  8.5959  5.4637  4.2648  2.0571  2.0571  1.1655  1.1655  1.1157  0.9121
  0.9121  0.3601  0.7395  0.7395  0.5372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.18155746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24960905
  PAW double counting   =     12455.92689474   -12004.26114481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.79586599
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43777353 eV

  energy without entropy =     -102.43777353  energy(sigma->0) =     -102.43777353


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




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


    POTLOK:  cpu time    0.0984: real time    0.0986
    SETDIJ:  cpu time    0.2261: real time    0.2264
     EDDAV:  cpu time   25.9505: real time   26.0032
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7043: real time    0.7055
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   26.9861: real time   27.0406

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) : 0.8665540E-05  (-0.9729250E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3213114 magnetization 

 Broyden mixing:
  rms(total) = 0.28681E-01    rms(broyden)= 0.28681E-01
  rms(prec ) = 0.28686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5614
 10.1809  8.4096  5.7235  4.3563  1.9796  1.9796  1.1691  1.0811  1.0811  0.9123
  0.9123  0.3601  0.7579  0.7579  0.6609  0.6609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.19970749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25024407
  PAW double counting   =     12458.52358766   -12006.85699453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.77918551
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43776487 eV

  energy without entropy =     -102.43776486  energy(sigma->0) =     -102.43776487


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




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


    POTLOK:  cpu time    0.0980: real time    0.0983
    SETDIJ:  cpu time    0.2230: real time    0.2234
     EDDAV:  cpu time   17.7080: real time   17.7442
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7182: real time    0.7195
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   18.7544: real time   18.7925

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) : 0.2966122E-05  (-0.1184020E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3214700 magnetization 

 Broyden mixing:
  rms(total) = 0.28371E-01    rms(broyden)= 0.28371E-01
  rms(prec ) = 0.28375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6975
 10.3512  7.9599  6.6368  4.5332  2.8141  2.8141  1.7243  1.3326  1.3326  0.3601
  1.0442  1.0442  0.8942  0.8942  0.7412  0.7412  0.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.19833058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24976951
  PAW double counting   =     12459.06170422   -12007.39548756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.77970841
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43776190 eV

  energy without entropy =     -102.43776190  energy(sigma->0) =     -102.43776190


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




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


    POTLOK:  cpu time    0.0969: real time    0.0971
    SETDIJ:  cpu time    0.2236: real time    0.2239
     EDDAV:  cpu time   23.2017: real time   23.2490
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7089: real time    0.7103
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   24.2388: real time   24.2881

 eigenvalue-minimisations  :  7336
 total energy-change (2. order) : 0.1634219E-04  (-0.6595996E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3218120 magnetization 

 Broyden mixing:
  rms(total) = 0.24821E-01    rms(broyden)= 0.24821E-01
  rms(prec ) = 0.24824E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7384
 10.4792  8.7048  6.8231  4.9017  3.3845  3.3845  1.5867  1.5867  1.1685  1.1685
  0.3601  0.9560  0.9560  0.9460  0.8037  0.8037  0.6386  0.6386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.35025141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24953911
  PAW double counting   =     12462.90032412   -12011.23405253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.62759577
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43774556 eV

  energy without entropy =     -102.43774556  energy(sigma->0) =     -102.43774556


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




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


    POTLOK:  cpu time    0.1287: real time    0.1290
    SETDIJ:  cpu time    0.2223: real time    0.2226
     EDDAV:  cpu time   24.4076: real time   24.4570
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7195: real time    0.7209
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   25.4851: real time   25.5365

 eigenvalue-minimisations  :  7920
 total energy-change (2. order) : 0.8175808E-05  (-0.8072591E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222683 magnetization 

 Broyden mixing:
  rms(total) = 0.22653E-01    rms(broyden)= 0.22653E-01
  rms(prec ) = 0.22656E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6211
 10.4005  9.0852  5.9155  4.5431  3.5010  3.5010  1.7471  1.7471  1.1735  1.1735
  0.3601  1.0177  1.0177  0.9366  0.8536  0.8536  0.6963  0.6963  0.5813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.41066838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24980307
  PAW double counting   =     12465.23477565   -12013.56734013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.56859851
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773738 eV

  energy without entropy =     -102.43773738  energy(sigma->0) =     -102.43773738


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




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


    POTLOK:  cpu time    0.0986: real time    0.0989
    SETDIJ:  cpu time    0.2227: real time    0.2231
     EDDAV:  cpu time   16.6403: real time   16.6747
       DOS:  cpu time    0.0012: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   16.9628: real time   16.9978

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) :-0.2899615E-06  (-0.7993790E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222683 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    197626.91479126
  -Hartree energ DENC   =   -208197.41301155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24979607
  PAW double counting   =     12465.10391290   -12013.43700397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.56572205
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773767 eV

  energy without entropy =     -102.43773767  energy(sigma->0) =     -102.43773767


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8644       2 -94.8899       3 -94.8077       4 -94.7880       5 -94.7123
       6 -94.6950       7 -94.6203       8 -94.6041       9 -94.5288      10 -94.4964
      11 -94.6665      12 -94.6617      13 -68.1566      14 -68.0481      15 -67.9579
      16 -67.8656      17 -67.7775      18 -67.9584
 
 
 
 E-fermi :   3.5004     XC(G=0):  -5.5860     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4842      2.00000
      2     -59.3778      2.00000
      3     -59.2872      2.00000
      4     -59.2857      2.00000
      5     -59.1950      2.00000
      6     -59.1068      2.00000
      7     -28.4120      2.00000
      8     -28.3096      2.00000
      9     -28.2184      2.00000
     10     -28.2104      2.00000
     11     -28.1265      2.00000
     12     -28.0878      2.00000
     13     -28.0878      2.00000
     14     -28.0356      2.00000
     15     -27.9844      2.00000
     16     -27.9844      2.00000
     17     -27.8932      2.00000
     18     -27.8932      2.00000
     19     -27.8897      2.00000
     20     -27.8897      2.00000
     21     -27.8013      2.00000
     22     -27.8013      2.00000
     23     -27.7137      2.00000
     24     -27.7137      2.00000
     25     -13.3549      2.00000
     26     -13.2256      2.00000
     27     -13.1292      2.00000
     28     -13.0451      2.00000
     29     -13.0264      2.00000
     30     -12.8750      2.00000
     31     -12.5027      2.00000
     32     -12.3394      2.00000
     33     -12.2167      2.00000
     34     -12.1761      2.00000
     35     -12.0969      2.00000
     36     -11.9473      2.00000
     37      -5.0447      2.00000
     38      -4.7966      2.00000
     39      -4.4921      2.00000
     40      -4.3066      2.00000
     41      -4.1281      2.00000
     42      -3.7656      2.00000
     43      -2.3738      2.00000
     44      -1.8762      2.00000
     45      -1.4281      2.00000
     46      -1.2965      2.00000
     47      -0.7160      2.00000
     48      -0.2303      2.00000
     49      -0.1009      2.00000
     50      -0.1009      2.00000
     51      -0.0229      2.00000
     52      -0.0229      2.00000
     53       0.0701      2.00000
     54       0.0701      2.00000
     55       0.1254      2.00000
     56       0.1254      2.00000
     57       0.1608      2.00000
     58       0.1608      2.00000
     59       0.2667      2.00000
     60       0.2667      2.00000
     61       0.4668      2.00000
     62       0.4668      2.00000
     63       0.5499      2.00000
     64       0.5499      2.00000
     65       0.6422      2.00000
     66       0.6422      2.00000
     67       0.6978      2.00000
     68       0.6978      2.00000
     69       0.7350      2.00000
     70       0.7350      2.00000
     71       0.8461      2.00000
     72       0.8461      2.00000
     73       1.9938      2.00000
     74       2.2817      2.00000
     75       2.3289      2.00000
     76       2.5653      2.00000
     77       2.8117      2.00000
     78       3.0143      2.00000
     79       4.8121      0.00000
     80       4.8121      0.00000
     81       4.9131      0.00000
     82       4.9132      0.00000
     83       4.9307      0.00000
     84       4.9307      0.00000
     85       5.0049      0.00000
     86       5.0053      0.00000
     87       5.0407      0.00000
     88       5.0420      0.00000
     89       5.0692      0.00000
     90       5.0715      0.00000
     91       5.0993      0.00000
     92       5.1016      0.00000
     93       5.1357      0.00000
     94       5.1520      0.00000
     95       5.1609      0.00000
     96       5.1776      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4839      2.00000
      2     -59.3775      2.00000
      3     -59.2869      2.00000
      4     -59.2854      2.00000
      5     -59.1948      2.00000
      6     -59.1065      2.00000
      7     -28.4099      2.00000
      8     -28.3076      2.00000
      9     -28.2163      2.00000
     10     -28.2084      2.00000
     11     -28.1245      2.00000
     12     -28.0961      2.00000
     13     -28.0897      2.00000
     14     -28.0336      2.00000
     15     -27.9927      2.00000
     16     -27.9863      2.00000
     17     -27.9014      2.00000
     18     -27.8979      2.00000
     19     -27.8950      2.00000
     20     -27.8916      2.00000
     21     -27.8096      2.00000
     22     -27.8032      2.00000
     23     -27.7220      2.00000
     24     -27.7156      2.00000
     25     -13.3155      2.00000
     26     -13.1864      2.00000
     27     -13.0901      2.00000
     28     -13.0059      2.00000
     29     -12.9875      2.00000
     30     -12.8362      2.00000
     31     -12.4787      2.00000
     32     -12.3163      2.00000
     33     -12.1945      2.00000
     34     -12.1541      2.00000
     35     -12.0755      2.00000
     36     -11.9266      2.00000
     37      -4.9952      2.00000
     38      -4.7484      2.00000
     39      -4.4457      2.00000
     40      -4.2577      2.00000
     41      -4.0828      2.00000
     42      -3.7198      2.00000
     43      -2.3746      2.00000
     44      -1.8798      2.00000
     45      -1.4402      2.00000
     46      -1.3080      2.00000
     47      -0.7418      2.00000
     48      -0.3190      2.00000
     49      -0.2774      2.00000
     50      -0.2367      2.00000
     51      -0.1455      2.00000
     52      -0.1013      2.00000
     53      -0.0889      2.00000
     54      -0.0547      2.00000
     55      -0.0207      2.00000
     56       0.0533      2.00000
     57       0.0713      2.00000
     58       0.1284      2.00000
     59       0.1621      2.00000
     60       0.2697      2.00000
     61       0.3048      2.00000
     62       0.3841      2.00000
     63       0.3926      2.00000
     64       0.4698      2.00000
     65       0.4844      2.00000
     66       0.5368      2.00000
     67       0.5619      2.00000
     68       0.5769      2.00000
     69       0.6163      2.00000
     70       0.6552      2.00000
     71       0.6886      2.00000
     72       0.7666      2.00000
     73       2.0203      2.00000
     74       2.2979      2.00000
     75       2.3496      2.00000
     76       2.5636      2.00000
     77       2.7928      2.00000
     78       2.9869      2.00000
     79       4.6915      0.00000
     80       4.7987      0.00000
     81       4.8166      0.00000
     82       4.8721      0.00000
     83       4.8973      0.00000
     84       4.9065      0.00000
     85       4.9165      0.00000
     86       4.9970      0.00000
     87       4.9984      0.00000
     88       5.0096      0.00000
     89       5.0241      0.00000
     90       5.0562      0.00000
     91       5.0728      0.00000
     92       5.0964      0.00000
     93       5.0991      0.00000
     94       5.1052      0.00000
     95       5.1431      0.00000
     96       5.2300      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4831      2.00000
      2     -59.3766      2.00000
      3     -59.2860      2.00000
      4     -59.2845      2.00000
      5     -59.1939      2.00000
      6     -59.1056      2.00000
      7     -28.4040      2.00000
      8     -28.3016      2.00000
      9     -28.2103      2.00000
     10     -28.2024      2.00000
     11     -28.1193      2.00000
     12     -28.1185      2.00000
     13     -28.0948      2.00000
     14     -28.0276      2.00000
     15     -28.0160      2.00000
     16     -27.9914      2.00000
     17     -27.9247      2.00000
     18     -27.9211      2.00000
     19     -27.9002      2.00000
     20     -27.8967      2.00000
     21     -27.8329      2.00000
     22     -27.8083      2.00000
     23     -27.7453      2.00000
     24     -27.7207      2.00000
     25     -13.1996      2.00000
     26     -13.0712      2.00000
     27     -12.9752      2.00000
     28     -12.8907      2.00000
     29     -12.8733      2.00000
     30     -12.7224      2.00000
     31     -12.4079      2.00000
     32     -12.2482      2.00000
     33     -12.1294      2.00000
     34     -12.0895      2.00000
     35     -12.0125      2.00000
     36     -11.8657      2.00000
     37      -4.8507      2.00000
     38      -4.6076      2.00000
     39      -4.3107      2.00000
     40      -4.1154      2.00000
     41      -3.9519      2.00000
     42      -3.5880      2.00000
     43      -2.3809      2.00000
     44      -1.8967      2.00000
     45      -1.4845      2.00000
     46      -1.3543      2.00000
     47      -0.8837      2.00000
     48      -0.8402      2.00000
     49      -0.7865      2.00000
     50      -0.6985      2.00000
     51      -0.6385      2.00000
     52      -0.6054      2.00000
     53      -0.4953      2.00000
     54      -0.4602      2.00000
     55      -0.1118      2.00000
     56      -0.1096      2.00000
     57      -0.0203      2.00000
     58      -0.0074      2.00000
     59       0.0661      2.00000
     60       0.0862      2.00000
     61       0.1114      2.00000
     62       0.1332      2.00000
     63       0.1517      2.00000
     64       0.1751      2.00000
     65       0.1771      2.00000
     66       0.2544      2.00000
     67       0.2756      2.00000
     68       0.2767      2.00000
     69       0.3556      2.00000
     70       0.4001      2.00000
     71       0.4474      2.00000
     72       0.5557      2.00000
     73       2.0788      2.00000
     74       2.3231      2.00000
     75       2.3838      2.00000
     76       2.5299      2.00000
     77       2.7030      2.00000
     78       2.8702      2.00000
     79       4.3700      0.00000
     80       4.5205      0.00000
     81       4.5449      0.00000
     82       4.6559      0.00000
     83       4.7423      0.00000
     84       4.7760      0.00000
     85       4.8706      0.00000
     86       4.8920      0.00000
     87       4.9035      0.00000
     88       4.9866      0.00000
     89       5.0121      0.00000
     90       5.0363      0.00000
     91       5.0380      0.00000
     92       5.0844      0.00000
     93       5.1036      0.00000
     94       5.1919      0.00000
     95       5.2239      0.00000
     96       5.2588      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4817      2.00000
      2     -59.3753      2.00000
      3     -59.2847      2.00000
      4     -59.2832      2.00000
      5     -59.1926      2.00000
      6     -59.1043      2.00000
      7     -28.3949      2.00000
      8     -28.2924      2.00000
      9     -28.2012      2.00000
     10     -28.1933      2.00000
     11     -28.1546      2.00000
     12     -28.1093      2.00000
     13     -28.1026      2.00000
     14     -28.0514      2.00000
     15     -28.0184      2.00000
     16     -27.9992      2.00000
     17     -27.9601      2.00000
     18     -27.9564      2.00000
     19     -27.9080      2.00000
     20     -27.9044      2.00000
     21     -27.8683      2.00000
     22     -27.8161      2.00000
     23     -27.7807      2.00000
     24     -27.7285      2.00000
     25     -13.0139      2.00000
     26     -12.8868      2.00000
     27     -12.7917      2.00000
     28     -12.7067      2.00000
     29     -12.6910      2.00000
     30     -12.5412      2.00000
     31     -12.2942      2.00000
     32     -12.1395      2.00000
     33     -12.0255      2.00000
     34     -11.9864      2.00000
     35     -11.9119      2.00000
     36     -11.7688      2.00000
     37      -4.6228      2.00000
     38      -4.3868      2.00000
     39      -4.1013      2.00000
     40      -3.8926      2.00000
     41      -3.7516      2.00000
     42      -3.3885      2.00000
     43      -2.4104      2.00000
     44      -1.9578      2.00000
     45      -1.6151      2.00000
     46      -1.6007      2.00000
     47      -1.5277      2.00000
     48      -1.4816      2.00000
     49      -1.4071      2.00000
     50      -1.3596      2.00000
     51      -1.3314      2.00000
     52      -1.2116      2.00000
     53      -1.1341      2.00000
     54      -0.9222      2.00000
     55      -0.6353      2.00000
     56      -0.4930      2.00000
     57      -0.4232      2.00000
     58      -0.3770      2.00000
     59      -0.2688      2.00000
     60      -0.1888      2.00000
     61      -0.1252      2.00000
     62      -0.0842      2.00000
     63      -0.0733      2.00000
     64       0.0100      2.00000
     65       0.0175      2.00000
     66       0.1002      2.00000
     67       0.1063      2.00000
     68       0.1124      2.00000
     69       0.1325      2.00000
     70       0.2039      2.00000
     71       0.2747      2.00000
     72       0.2977      2.00000
     73       2.1036      2.00000
     74       2.2880      2.00000
     75       2.3601      2.00000
     76       2.4100      2.00000
     77       2.5203      2.00000
     78       2.6531      2.00000
     79       4.0499      0.00000
     80       4.2418      0.00000
     81       4.2478      0.00000
     82       4.3983      0.00000
     83       4.5823      0.00000
     84       4.7948      0.00000
     85       4.8018      0.00000
     86       4.9207      0.00000
     87       4.9428      0.00000
     88       5.0163      0.00000
     89       5.0524      0.00000
     90       5.0633      0.00000
     91       5.0975      0.00000
     92       5.1149      0.00000
     93       5.1864      0.00000
     94       5.2488      0.00000
     95       5.2661      0.00000
     96       5.3649      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4801      2.00000
      2     -59.3737      2.00000
      3     -59.2831      2.00000
      4     -59.2816      2.00000
      5     -59.1909      2.00000
      6     -59.1027      2.00000
      7     -28.3836      2.00000
      8     -28.2811      2.00000
      9     -28.1974      2.00000
     10     -28.1899      2.00000
     11     -28.1821      2.00000
     12     -28.1121      2.00000
     13     -28.0980      2.00000
     14     -28.0944      2.00000
     15     -28.0087      2.00000
     16     -28.0071      2.00000
     17     -28.0031      2.00000
     18     -27.9992      2.00000
     19     -27.9175      2.00000
     20     -27.9139      2.00000
     21     -27.9113      2.00000
     22     -27.8256      2.00000
     23     -27.8237      2.00000
     24     -27.7381      2.00000
     25     -12.7705      2.00000
     26     -12.6457      2.00000
     27     -12.5520      2.00000
     28     -12.4663      2.00000
     29     -12.4534      2.00000
     30     -12.3064      2.00000
     31     -12.1444      2.00000
     32     -11.9978      2.00000
     33     -11.8902      2.00000
     34     -11.8521      2.00000
     35     -11.7810      2.00000
     36     -11.6433      2.00000
     37      -4.3351      2.00000
     38      -4.1108      2.00000
     39      -3.8459      2.00000
     40      -3.6158      2.00000
     41      -3.5174      2.00000
     42      -3.1671      2.00000
     43      -2.5246      2.00000
     44      -2.3787      2.00000
     45      -2.3049      2.00000
     46      -2.2120      2.00000
     47      -2.1290      2.00000
     48      -2.1075      2.00000
     49      -2.0852      2.00000
     50      -1.9752      2.00000
     51      -1.8985      2.00000
     52      -1.8406      2.00000
     53      -1.7034      2.00000
     54      -1.5409      2.00000
     55      -1.1174      2.00000
     56      -0.9298      2.00000
     57      -0.8384      2.00000
     58      -0.7660      2.00000
     59      -0.5537      2.00000
     60      -0.4698      2.00000
     61      -0.3634      2.00000
     62      -0.2995      2.00000
     63      -0.2775      2.00000
     64      -0.2013      2.00000
     65      -0.1904      2.00000
     66      -0.1261      2.00000
     67      -0.0639      2.00000
     68      -0.0170      2.00000
     69       0.0700      2.00000
     70       0.1089      2.00000
     71       0.1634      2.00000
     72       0.2752      2.00000
     73       1.9935      2.00000
     74       2.1077      2.00000
     75       2.2008      2.00000
     76       2.2140      2.00000
     77       2.2937      2.00000
     78       2.4008      2.00000
     79       3.9223      0.00000
     80       4.1357      0.00000
     81       4.1906      0.00000
     82       4.3362      0.00000
     83       4.5745      0.00000
     84       4.8257      0.00000
     85       4.9262      0.00000
     86       5.0227      0.00000
     87       5.0428      0.00000
     88       5.1375      0.00000
     89       5.1458      0.00000
     90       5.1832      0.00000
     91       5.2167      0.00000
     92       5.2349      0.00000
     93       5.3173      0.00000
     94       5.3663      0.00000
     95       5.4085      0.00000
     96       5.5263      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4784      2.00000
      2     -59.3720      2.00000
      3     -59.2813      2.00000
      4     -59.2799      2.00000
      5     -59.1892      2.00000
      6     -59.1010      2.00000
      7     -28.3716      2.00000
      8     -28.2690      2.00000
      9     -28.2426      2.00000
     10     -28.1778      2.00000
     11     -28.1701      2.00000
     12     -28.1398      2.00000
     13     -28.1222      2.00000
     14     -28.0859      2.00000
     15     -28.0484      2.00000
     16     -28.0443      2.00000
     17     -28.0189      2.00000
     18     -27.9950      2.00000
     19     -27.9566      2.00000
     20     -27.9276      2.00000
     21     -27.9240      2.00000
     22     -27.8690      2.00000
     23     -27.8358      2.00000
     24     -27.7482      2.00000
     25     -12.4876      2.00000
     26     -12.3665      2.00000
     27     -12.2750      2.00000
     28     -12.1888      2.00000
     29     -12.1800      2.00000
     30     -12.0412      2.00000
     31     -11.9672      2.00000
     32     -11.8352      2.00000
     33     -11.7351      2.00000
     34     -11.6981      2.00000
     35     -11.6310      2.00000
     36     -11.5005      2.00000
     37      -4.0416      2.00000
     38      -3.8390      2.00000
     39      -3.6208      2.00000
     40      -3.3859      2.00000
     41      -3.3642      2.00000
     42      -3.1859      2.00000
     43      -3.0755      2.00000
     44      -2.9639      2.00000
     45      -2.8886      2.00000
     46      -2.8298      2.00000
     47      -2.8226      2.00000
     48      -2.7206      2.00000
     49      -2.5935      2.00000
     50      -2.4822      2.00000
     51      -2.4066      2.00000
     52      -2.3911      2.00000
     53      -2.2858      2.00000
     54      -2.1587      2.00000
     55      -1.4245      2.00000
     56      -1.1874      2.00000
     57      -1.0158      2.00000
     58      -0.9409      2.00000
     59      -0.7585      2.00000
     60      -0.6747      2.00000
     61      -0.6503      2.00000
     62      -0.5619      2.00000
     63      -0.4910      2.00000
     64      -0.4680      2.00000
     65      -0.4267      2.00000
     66      -0.3385      2.00000
     67      -0.1923      2.00000
     68      -0.0752      2.00000
     69       0.0183      2.00000
     70       0.0676      2.00000
     71       0.1180      2.00000
     72       0.2417      2.00000
     73       1.7714      2.00000
     74       1.8692      2.00000
     75       1.9624      2.00000
     76       1.9917      2.00000
     77       2.0542      2.00000
     78       2.1611      2.00000
     79       4.0532      0.00000
     80       4.2636      0.00000
     81       4.3681      0.00000
     82       4.4651      0.00000
     83       4.6895      0.00000
     84       4.9251      0.00000
     85       5.1163      0.00000
     86       5.1682      0.00000
     87       5.2785      0.00000
     88       5.2807      0.00000
     89       5.3225      0.00000
     90       5.3715      0.00000
     91       5.4168      0.00000
     92       5.4360      0.00000
     93       5.4664      0.00000
     94       5.5352      0.00000
     95       5.5929      0.00000
     96       5.6609      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3703      2.00000
      3     -59.2797      2.00000
      4     -59.2782      2.00000
      5     -59.1876      2.00000
      6     -59.0993      2.00000
      7     -28.3604      2.00000
      8     -28.2846      2.00000
      9     -28.2577      2.00000
     10     -28.1819      2.00000
     11     -28.1665      2.00000
     12     -28.1589      2.00000
     13     -28.1317      2.00000
     14     -28.0905      2.00000
     15     -28.0863      2.00000
     16     -28.0746      2.00000
     17     -28.0283      2.00000
     18     -27.9988      2.00000
     19     -27.9837      2.00000
     20     -27.9371      2.00000
     21     -27.9335      2.00000
     22     -27.9111      2.00000
     23     -27.8452      2.00000
     24     -27.7577      2.00000
     25     -12.1920      2.00000
     26     -12.0766      2.00000
     27     -11.9885      2.00000
     28     -11.9017      2.00000
     29     -11.8997      2.00000
     30     -11.8042      2.00000
     31     -11.7511      2.00000
     32     -11.6673      2.00000
     33     -11.5762      2.00000
     34     -11.5410      2.00000
     35     -11.4782      2.00000
     36     -11.3567      2.00000
     37      -4.0051      2.00000
     38      -3.9269      2.00000
     39      -3.8447      2.00000
     40      -3.7458      2.00000
     41      -3.6663      2.00000
     42      -3.5862      2.00000
     43      -3.4726      2.00000
     44      -3.3768      2.00000
     45      -3.2796      2.00000
     46      -3.1843      2.00000
     47      -3.1277      2.00000
     48      -2.9514      2.00000
     49      -2.9194      2.00000
     50      -2.8963      2.00000
     51      -2.8215      2.00000
     52      -2.7161      2.00000
     53      -2.5955      2.00000
     54      -2.4405      2.00000
     55      -1.5338      2.00000
     56      -1.2678      2.00000
     57      -1.0656      2.00000
     58      -1.0056      2.00000
     59      -1.0038      2.00000
     60      -0.8941      2.00000
     61      -0.8050      2.00000
     62      -0.7609      2.00000
     63      -0.7354      2.00000
     64      -0.7099      2.00000
     65      -0.5791      2.00000
     66      -0.5385      2.00000
     67      -0.2625      2.00000
     68      -0.1350      2.00000
     69      -0.0384      2.00000
     70       0.0140      2.00000
     71       0.0649      2.00000
     72       0.1960      2.00000
     73       1.5811      2.00000
     74       1.6788      2.00000
     75       1.7719      2.00000
     76       1.8010      2.00000
     77       1.8634      2.00000
     78       1.9700      2.00000
     79       4.3311      0.00000
     80       4.5179      0.00000
     81       4.6545      0.00000
     82       4.6815      0.00000
     83       4.8446      0.00000
     84       5.0369      0.00000
     85       5.1872      0.00000
     86       5.3756      0.00000
     87       5.4031      0.00000
     88       5.4948      0.00000
     89       5.5114      0.00000
     90       5.5982      0.00000
     91       5.6131      0.00000
     92       5.7045      0.00000
     93       5.7181      0.00000
     94       5.7504      0.00000
     95       5.7965      0.00000
     96       5.9162      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4755      2.00000
      2     -59.3690      2.00000
      3     -59.2784      2.00000
      4     -59.2769      2.00000
      5     -59.1863      2.00000
      6     -59.0980      2.00000
      7     -28.3512      2.00000
      8     -28.3184      2.00000
      9     -28.2484      2.00000
     10     -28.2159      2.00000
     11     -28.1572      2.00000
     12     -28.1497      2.00000
     13     -28.1393      2.00000
     14     -28.1245      2.00000
     15     -28.1201      2.00000
     16     -28.0653      2.00000
     17     -28.0360      2.00000
     18     -28.0327      2.00000
     19     -27.9745      2.00000
     20     -27.9451      2.00000
     21     -27.9448      2.00000
     22     -27.9412      2.00000
     23     -27.8529      2.00000
     24     -27.7654      2.00000
     25     -11.9212      2.00000
     26     -11.8138      2.00000
     27     -11.7311      2.00000
     28     -11.6628      2.00000
     29     -11.6427      2.00000
     30     -11.6161      2.00000
     31     -11.5489      2.00000
     32     -11.4960      2.00000
     33     -11.4302      2.00000
     34     -11.4022      2.00000
     35     -11.3427      2.00000
     36     -11.2319      2.00000
     37      -4.4793      2.00000
     38      -4.3959      2.00000
     39      -4.3081      2.00000
     40      -4.2129      2.00000
     41      -4.1865      2.00000
     42      -4.0656      2.00000
     43      -3.7511      2.00000
     44      -3.6728      2.00000
     45      -3.5868      2.00000
     46      -3.4904      2.00000
     47      -3.4049      2.00000
     48      -3.2883      2.00000
     49      -3.0821      2.00000
     50      -2.8875      2.00000
     51      -2.7153      2.00000
     52      -2.6754      2.00000
     53      -2.5336      2.00000
     54      -2.3146      2.00000
     55      -1.5349      2.00000
     56      -1.2776      2.00000
     57      -1.1883      2.00000
     58      -1.0776      2.00000
     59      -1.0708      2.00000
     60      -1.0418      2.00000
     61      -0.9881      2.00000
     62      -0.9189      2.00000
     63      -0.8924      2.00000
     64      -0.8344      2.00000
     65      -0.7610      2.00000
     66      -0.6357      2.00000
     67      -0.3262      2.00000
     68      -0.1921      2.00000
     69      -0.0921      2.00000
     70      -0.0385      2.00000
     71       0.0139      2.00000
     72       0.1500      2.00000
     73       1.4784      2.00000
     74       1.5773      2.00000
     75       1.6704      2.00000
     76       1.7005      2.00000
     77       1.7622      2.00000
     78       1.8706      2.00000
     79       4.5496      0.00000
     80       4.6974      0.00000
     81       4.8114      0.00000
     82       4.8867      0.00000
     83       4.9360      0.00000
     84       5.1469      0.00000
     85       5.2134      0.00000
     86       5.4178      0.00000
     87       5.4658      0.00000
     88       5.5219      0.00000
     89       5.6268      0.00000
     90       5.7396      0.00000
     91       5.8998      0.00000
     92       5.9927      0.00000
     93       6.0811      0.00000
     94       6.1319      0.00000
     95       6.1681      0.00000
     96       6.2542      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4746      2.00000
      2     -59.3681      2.00000
      3     -59.2775      2.00000
      4     -59.2760      2.00000
      5     -59.1854      2.00000
      6     -59.0972      2.00000
      7     -28.3452      2.00000
      8     -28.3403      2.00000
      9     -28.2423      2.00000
     10     -28.2379      2.00000
     11     -28.1511      2.00000
     12     -28.1465      2.00000
     13     -28.1444      2.00000
     14     -28.1437      2.00000
     15     -28.1420      2.00000
     16     -28.0592      2.00000
     17     -28.0547      2.00000
     18     -28.0411      2.00000
     19     -27.9684      2.00000
     20     -27.9671      2.00000
     21     -27.9498      2.00000
     22     -27.9462      2.00000
     23     -27.8580      2.00000
     24     -27.7704      2.00000
     25     -11.7235      2.00000
     26     -11.6250      2.00000
     27     -11.5577      2.00000
     28     -11.5180      2.00000
     29     -11.4642      2.00000
     30     -11.4581      2.00000
     31     -11.4269      2.00000
     32     -11.3669      2.00000
     33     -11.3085      2.00000
     34     -11.3054      2.00000
     35     -11.2453      2.00000
     36     -11.1467      2.00000
     37      -4.8321      2.00000
     38      -4.7433      2.00000
     39      -4.6558      2.00000
     40      -4.5602      2.00000
     41      -4.5430      2.00000
     42      -4.4150      2.00000
     43      -4.0233      2.00000
     44      -3.9339      2.00000
     45      -3.8471      2.00000
     46      -3.7461      2.00000
     47      -3.7014      2.00000
     48      -3.5685      2.00000
     49      -2.9057      2.00000
     50      -2.7418      2.00000
     51      -2.6011      2.00000
     52      -2.5205      2.00000
     53      -2.4430      2.00000
     54      -2.2310      2.00000
     55      -1.5042      2.00000
     56      -1.3023      2.00000
     57      -1.2697      2.00000
     58      -1.1910      2.00000
     59      -1.1014      2.00000
     60      -1.0664      2.00000
     61      -1.0642      2.00000
     62      -1.0324      2.00000
     63      -1.0053      2.00000
     64      -0.8905      2.00000
     65      -0.8736      2.00000
     66      -0.7068      2.00000
     67      -0.3706      2.00000
     68      -0.2328      2.00000
     69      -0.1305      2.00000
     70      -0.0762      2.00000
     71      -0.0227      2.00000
     72       0.1162      2.00000
     73       1.4533      2.00000
     74       1.5484      2.00000
     75       1.6415      2.00000
     76       1.6796      2.00000
     77       1.7335      2.00000
     78       1.8456      2.00000
     79       4.5453      0.00000
     80       4.6893      0.00000
     81       4.8045      0.00000
     82       4.9372      0.00000
     83       4.9500      0.00000
     84       5.2083      0.00000
     85       5.2197      0.00000
     86       5.4707      0.00000
     87       5.4995      0.00000
     88       5.5872      0.00000
     89       5.6821      0.00000
     90       5.7992      0.00000
     91       6.2039      0.00000
     92       6.2936      0.00000
     93       6.3109      0.00000
     94       6.4035      0.00000
     95       6.4615      0.00000
     96       6.5050      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3678      2.00000
      3     -59.2772      2.00000
      4     -59.2757      2.00000
      5     -59.1851      2.00000
      6     -59.0968      2.00000
      7     -28.3480      2.00000
      8     -28.3431      2.00000
      9     -28.2456      2.00000
     10     -28.2402      2.00000
     11     -28.1541      2.00000
     12     -28.1497      2.00000
     13     -28.1491      2.00000
     14     -28.1462      2.00000
     15     -28.1416      2.00000
     16     -28.0624      2.00000
     17     -28.0572      2.00000
     18     -28.0429      2.00000
     19     -27.9748      2.00000
     20     -27.9663      2.00000
     21     -27.9516      2.00000
     22     -27.9480      2.00000
     23     -27.8598      2.00000
     24     -27.7722      2.00000
     25     -11.6491      2.00000
     26     -11.5554      2.00000
     27     -11.5037      2.00000
     28     -11.4605      2.00000
     29     -11.4201      2.00000
     30     -11.3905      2.00000
     31     -11.3697      2.00000
     32     -11.3260      2.00000
     33     -11.2704      2.00000
     34     -11.2605      2.00000
     35     -11.2072      2.00000
     36     -11.1161      2.00000
     37      -4.9566      2.00000
     38      -4.8679      2.00000
     39      -4.7803      2.00000
     40      -4.6848      2.00000
     41      -4.6692      2.00000
     42      -4.5404      2.00000
     43      -4.1222      2.00000
     44      -4.0302      2.00000
     45      -3.9425      2.00000
     46      -3.8406      2.00000
     47      -3.8045      2.00000
     48      -3.6681      2.00000
     49      -2.8273      2.00000
     50      -2.6782      2.00000
     51      -2.5542      2.00000
     52      -2.4670      2.00000
     53      -2.4126      2.00000
     54      -2.2065      2.00000
     55      -1.4875      2.00000
     56      -1.3409      2.00000
     57      -1.2644      2.00000
     58      -1.2294      2.00000
     59      -1.1397      2.00000
     60      -1.0761      2.00000
     61      -1.0707      2.00000
     62      -1.0605      2.00000
     63      -1.0435      2.00000
     64      -0.9128      2.00000
     65      -0.9117      2.00000
     66      -0.7338      2.00000
     67      -0.3865      2.00000
     68      -0.2475      2.00000
     69      -0.1443      2.00000
     70      -0.0899      2.00000
     71      -0.0359      2.00000
     72       0.1038      2.00000
     73       1.4571      2.00000
     74       1.5466      2.00000
     75       1.6399      2.00000
     76       1.6838      2.00000
     77       1.7315      2.00000
     78       1.8447      2.00000
     79       4.5029      0.00000
     80       4.6576      0.00000
     81       4.7805      0.00000
     82       4.9156      0.00000
     83       4.9395      0.00000
     84       5.2062      0.00000
     85       5.2210      0.00000
     86       5.4637      0.00000
     87       5.5443      0.00000
     88       5.6259      0.00000
     89       5.7195      0.00000
     90       5.8331      0.00000
     91       6.2506      0.00000
     92       6.3944      0.00000
     93       6.4160      0.00000
     94       6.4965      0.00000
     95       6.5867      0.00000
     96       6.6167      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4833      2.00000
      2     -59.3769      2.00000
      3     -59.2863      2.00000
      4     -59.2848      2.00000
      5     -59.1942      2.00000
      6     -59.1059      2.00000
      7     -28.4059      2.00000
      8     -28.3035      2.00000
      9     -28.2123      2.00000
     10     -28.2043      2.00000
     11     -28.1204      2.00000
     12     -28.1116      2.00000
     13     -28.0933      2.00000
     14     -28.0295      2.00000
     15     -28.0082      2.00000
     16     -27.9898      2.00000
     17     -27.9170      2.00000
     18     -27.9134      2.00000
     19     -27.8986      2.00000
     20     -27.8951      2.00000
     21     -27.8251      2.00000
     22     -27.8067      2.00000
     23     -27.7376      2.00000
     24     -27.7192      2.00000
     25     -13.2378      2.00000
     26     -13.1092      2.00000
     27     -13.0131      2.00000
     28     -12.9287      2.00000
     29     -12.9110      2.00000
     30     -12.7599      2.00000
     31     -12.4313      2.00000
     32     -12.2707      2.00000
     33     -12.1509      2.00000
     34     -12.1109      2.00000
     35     -12.0333      2.00000
     36     -11.8858      2.00000
     37      -4.8982      2.00000
     38      -4.6539      2.00000
     39      -4.3549      2.00000
     40      -4.1621      2.00000
     41      -3.9946      2.00000
     42      -3.6309      2.00000
     43      -2.3778      2.00000
     44      -1.8894      2.00000
     45      -1.4674      2.00000
     46      -1.3355      2.00000
     47      -0.8037      2.00000
     48      -0.6928      2.00000
     49      -0.6137      2.00000
     50      -0.5225      2.00000
     51      -0.4621      2.00000
     52      -0.4309      2.00000
     53      -0.3810      2.00000
     54      -0.3204      2.00000
     55      -0.1105      2.00000
     56      -0.0352      2.00000
     57       0.0121      2.00000
     58       0.0634      2.00000
     59       0.1002      2.00000
     60       0.1243      2.00000
     61       0.1522      2.00000
     62       0.1931      2.00000
     63       0.2403      2.00000
     64       0.2507      2.00000
     65       0.2530      2.00000
     66       0.2983      2.00000
     67       0.3354      2.00000
     68       0.3909      2.00000
     69       0.4286      2.00000
     70       0.4706      2.00000
     71       0.5204      2.00000
     72       0.6225      2.00000
     73       2.0643      2.00000
     74       2.3202      2.00000
     75       2.3784      2.00000
     76       2.5474      2.00000
     77       2.7393      2.00000
     78       2.9152      2.00000
     79       4.4697      0.00000
     80       4.6216      0.00000
     81       4.6295      0.00000
     82       4.7300      0.00000
     83       4.7822      0.00000
     84       4.8065      0.00000
     85       4.8643      0.00000
     86       4.8997      0.00000
     87       4.9352      0.00000
     88       4.9636      0.00000
     89       5.0272      0.00000
     90       5.0285      0.00000
     91       5.0491      0.00000
     92       5.0560      0.00000
     93       5.1227      0.00000
     94       5.1565      0.00000
     95       5.2054      0.00000
     96       5.2187      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4823      2.00000
      2     -59.3758      2.00000
      3     -59.2852      2.00000
      4     -59.2837      2.00000
      5     -59.1931      2.00000
      6     -59.1048      2.00000
      7     -28.3984      2.00000
      8     -28.2959      2.00000
      9     -28.2047      2.00000
     10     -28.1968      2.00000
     11     -28.1403      2.00000
     12     -28.1128      2.00000
     13     -28.1002      2.00000
     14     -28.0371      2.00000
     15     -28.0220      2.00000
     16     -27.9968      2.00000
     17     -27.9458      2.00000
     18     -27.9422      2.00000
     19     -27.9056      2.00000
     20     -27.9021      2.00000
     21     -27.8540      2.00000
     22     -27.8137      2.00000
     23     -27.7664      2.00000
     24     -27.7262      2.00000
     25     -13.0870      2.00000
     26     -12.9593      2.00000
     27     -12.8638      2.00000
     28     -12.7790      2.00000
     29     -12.7626      2.00000
     30     -12.6123      2.00000
     31     -12.3390      2.00000
     32     -12.1822      2.00000
     33     -12.0663      2.00000
     34     -12.0269      2.00000
     35     -11.9514      2.00000
     36     -11.8069      2.00000
     37      -4.7115      2.00000
     38      -4.4726      2.00000
     39      -4.1822      2.00000
     40      -3.9790      2.00000
     41      -3.8282      2.00000
     42      -3.4642      2.00000
     43      -2.3924      2.00000
     44      -1.9221      2.00000
     45      -1.5386      2.00000
     46      -1.4234      2.00000
     47      -1.3101      2.00000
     48      -1.2252      2.00000
     49      -1.1358      2.00000
     50      -1.0753      2.00000
     51      -1.0572      2.00000
     52      -0.9558      2.00000
     53      -0.9323      2.00000
     54      -0.6903      2.00000
     55      -0.4677      2.00000
     56      -0.3693      2.00000
     57      -0.2707      2.00000
     58      -0.2534      2.00000
     59      -0.1797      2.00000
     60      -0.1410      2.00000
     61      -0.0905      2.00000
     62      -0.0530      2.00000
     63       0.0152      2.00000
     64       0.0418      2.00000
     65       0.1007      2.00000
     66       0.1055      2.00000
     67       0.1326      2.00000
     68       0.2017      2.00000
     69       0.2254      2.00000
     70       0.2445      2.00000
     71       0.2992      2.00000
     72       0.3862      2.00000
     73       2.1174      2.00000
     74       2.3276      2.00000
     75       2.3937      2.00000
     76       2.4802      2.00000
     77       2.6094      2.00000
     78       2.7549      2.00000
     79       4.1486      0.00000
     80       4.3210      0.00000
     81       4.3378      0.00000
     82       4.4641      0.00000
     83       4.5964      0.00000
     84       4.7619      0.00000
     85       4.7729      0.00000
     86       4.8612      0.00000
     87       4.9532      0.00000
     88       5.0009      0.00000
     89       5.0189      0.00000
     90       5.0354      0.00000
     91       5.0508      0.00000
     92       5.0973      0.00000
     93       5.1521      0.00000
     94       5.1796      0.00000
     95       5.2310      0.00000
     96       5.3197      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4808      2.00000
      2     -59.3744      2.00000
      3     -59.2837      2.00000
      4     -59.2822      2.00000
      5     -59.1916      2.00000
      6     -59.1034      2.00000
      7     -28.3882      2.00000
      8     -28.2857      2.00000
      9     -28.1945      2.00000
     10     -28.1867      2.00000
     11     -28.1787      2.00000
     12     -28.1096      2.00000
     13     -28.1026      2.00000
     14     -28.0756      2.00000
     15     -28.0117      2.00000
     16     -28.0062      2.00000
     17     -27.9843      2.00000
     18     -27.9805      2.00000
     19     -27.9149      2.00000
     20     -27.9114      2.00000
     21     -27.8925      2.00000
     22     -27.8231      2.00000
     23     -27.8049      2.00000
     24     -27.7355      2.00000
     25     -12.8722      2.00000
     26     -12.7463      2.00000
     27     -12.6520      2.00000
     28     -12.5666      2.00000
     29     -12.5524      2.00000
     30     -12.4040      2.00000
     31     -12.2071      2.00000
     32     -12.0568      2.00000
     33     -11.9464      2.00000
     34     -11.9080      2.00000
     35     -11.8354      2.00000
     36     -11.6954      2.00000
     37      -4.4519      2.00000
     38      -4.2221      2.00000
     39      -3.9471      2.00000
     40      -3.7267      2.00000
     41      -3.6071      2.00000
     42      -3.2472      2.00000
     43      -2.4480      2.00000
     44      -2.0725      2.00000
     45      -2.0278      2.00000
     46      -1.9274      2.00000
     47      -1.8586      2.00000
     48      -1.7978      2.00000
     49      -1.7802      2.00000
     50      -1.7224      2.00000
     51      -1.6520      2.00000
     52      -1.6105      2.00000
     53      -1.4184      2.00000
     54      -1.2412      2.00000
     55      -0.9740      2.00000
     56      -0.8265      2.00000
     57      -0.7560      2.00000
     58      -0.7038      2.00000
     59      -0.5967      2.00000
     60      -0.4345      2.00000
     61      -0.3013      2.00000
     62      -0.2142      2.00000
     63      -0.1700      2.00000
     64      -0.1062      2.00000
     65      -0.0718      2.00000
     66      -0.0657      2.00000
     67      -0.0167      2.00000
     68       0.0185      2.00000
     69       0.0506      2.00000
     70       0.0796      2.00000
     71       0.1453      2.00000
     72       0.2108      2.00000
     73       2.1008      2.00000
     74       2.2384      2.00000
     75       2.3289      2.00000
     76       2.3332      2.00000
     77       2.4290      2.00000
     78       2.5413      2.00000
     79       3.9075      0.00000
     80       4.1152      0.00000
     81       4.1478      0.00000
     82       4.2953      0.00000
     83       4.5015      0.00000
     84       4.7104      0.00000
     85       4.8462      0.00000
     86       4.9291      0.00000
     87       5.0225      0.00000
     88       5.0964      0.00000
     89       5.0997      0.00000
     90       5.1033      0.00000
     91       5.1543      0.00000
     92       5.2101      0.00000
     93       5.2453      0.00000
     94       5.2852      0.00000
     95       5.3681      0.00000
     96       5.4689      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4791      2.00000
      2     -59.3727      2.00000
      3     -59.2821      2.00000
      4     -59.2806      2.00000
      5     -59.1899      2.00000
      6     -59.1017      2.00000
      7     -28.3766      2.00000
      8     -28.2740      2.00000
      9     -28.2219      2.00000
     10     -28.1828      2.00000
     11     -28.1751      2.00000
     12     -28.1202      2.00000
     13     -28.1190      2.00000
     14     -28.0909      2.00000
     15     -28.0276      2.00000
     16     -28.0236      2.00000
     17     -28.0168      2.00000
     18     -28.0000      2.00000
     19     -27.9358      2.00000
     20     -27.9256      2.00000
     21     -27.9220      2.00000
     22     -27.8482      2.00000
     23     -27.8337      2.00000
     24     -27.7461      2.00000
     25     -12.6084      2.00000
     26     -12.4855      2.00000
     27     -12.3930      2.00000
     28     -12.3070      2.00000
     29     -12.2963      2.00000
     30     -12.1528      2.00000
     31     -12.0436      2.00000
     32     -11.9041      2.00000
     33     -11.8008      2.00000
     34     -11.7633      2.00000
     35     -11.6944      2.00000
     36     -11.5607      2.00000
     37      -4.1529      2.00000
     38      -3.9382      2.00000
     39      -3.6919      2.00000
     40      -3.4433      2.00000
     41      -3.3881      2.00000
     42      -3.0748      2.00000
     43      -2.7875      2.00000
     44      -2.6857      2.00000
     45      -2.6336      2.00000
     46      -2.5653      2.00000
     47      -2.5252      2.00000
     48      -2.4801      2.00000
     49      -2.3741      2.00000
     50      -2.2577      2.00000
     51      -2.1345      2.00000
     52      -2.1267      2.00000
     53      -2.0075      2.00000
     54      -1.8658      2.00000
     55      -1.3733      2.00000
     56      -1.1744      2.00000
     57      -1.0495      2.00000
     58      -0.9985      2.00000
     59      -0.8242      2.00000
     60      -0.6452      2.00000
     61      -0.5722      2.00000
     62      -0.4667      2.00000
     63      -0.3758      2.00000
     64      -0.3548      2.00000
     65      -0.2793      2.00000
     66      -0.2558      2.00000
     67      -0.1926      2.00000
     68      -0.1532      2.00000
     69      -0.0624      2.00000
     70      -0.0298      2.00000
     71       0.0312      2.00000
     72       0.1385      2.00000
     73       1.9487      2.00000
     74       2.0443      2.00000
     75       2.1377      2.00000
     76       2.1657      2.00000
     77       2.2294      2.00000
     78       2.3335      2.00000
     79       3.8927      0.00000
     80       4.1091      0.00000
     81       4.1993      0.00000
     82       4.3171      0.00000
     83       4.5463      0.00000
     84       4.7726      0.00000
     85       5.0011      0.00000
     86       5.0916      0.00000
     87       5.1896      0.00000
     88       5.2175      0.00000
     89       5.2582      0.00000
     90       5.3142      0.00000
     91       5.3383      0.00000
     92       5.3627      0.00000
     93       5.4273      0.00000
     94       5.4658      0.00000
     95       5.5549      0.00000
     96       5.6547      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4774      2.00000
      2     -59.3710      2.00000
      3     -59.2804      2.00000
      4     -59.2789      2.00000
      5     -59.1882      2.00000
      6     -59.1000      2.00000
      7     -28.3650      2.00000
      8     -28.2646      2.00000
      9     -28.2623      2.00000
     10     -28.1711      2.00000
     11     -28.1635      2.00000
     12     -28.1619      2.00000
     13     -28.1307      2.00000
     14     -28.0792      2.00000
     15     -28.0705      2.00000
     16     -28.0664      2.00000
     17     -28.0274      2.00000
     18     -27.9884      2.00000
     19     -27.9787      2.00000
     20     -27.9362      2.00000
     21     -27.9326      2.00000
     22     -27.8911      2.00000
     23     -27.8443      2.00000
     24     -27.7567      2.00000
     25     -12.3177      2.00000
     26     -12.1996      2.00000
     27     -12.1098      2.00000
     28     -12.0233      2.00000
     29     -12.0179      2.00000
     30     -11.8953      2.00000
     31     -11.8505      2.00000
     32     -11.7383      2.00000
     33     -11.6429      2.00000
     34     -11.6068      2.00000
     35     -11.5421      2.00000
     36     -11.4164      2.00000
     37      -3.9221      2.00000
     38      -3.7482      2.00000
     39      -3.6275      2.00000
     40      -3.5299      2.00000
     41      -3.3933      2.00000
     42      -3.3492      2.00000
     43      -3.3227      2.00000
     44      -3.2113      2.00000
     45      -3.1258      2.00000
     46      -3.0026      2.00000
     47      -2.9919      2.00000
     48      -2.9665      2.00000
     49      -2.7248      2.00000
     50      -2.6792      2.00000
     51      -2.6476      2.00000
     52      -2.5940      2.00000
     53      -2.4952      2.00000
     54      -2.3984      2.00000
     55      -1.5695      2.00000
     56      -1.3295      2.00000
     57      -1.1528      2.00000
     58      -1.1279      2.00000
     59      -0.9886      2.00000
     60      -0.8280      2.00000
     61      -0.8140      2.00000
     62      -0.7037      2.00000
     63      -0.6120      2.00000
     64      -0.6030      2.00000
     65      -0.4994      2.00000
     66      -0.4009      2.00000
     67      -0.3830      2.00000
     68      -0.2632      2.00000
     69      -0.1686      2.00000
     70      -0.1278      2.00000
     71      -0.0690      2.00000
     72       0.0507      2.00000
     73       1.7625      2.00000
     74       1.8570      2.00000
     75       1.9503      2.00000
     76       1.9825      2.00000
     77       2.0418      2.00000
     78       2.1483      2.00000
     79       4.0998      0.00000
     80       4.3038      0.00000
     81       4.4326      0.00000
     82       4.4969      0.00000
     83       4.7034      0.00000
     84       4.9188      0.00000
     85       5.1451      0.00000
     86       5.3154      0.00000
     87       5.3605      0.00000
     88       5.4087      0.00000
     89       5.4848      0.00000
     90       5.5279      0.00000
     91       5.5894      0.00000
     92       5.6324      0.00000
     93       5.6428      0.00000
     94       5.6948      0.00000
     95       5.7833      0.00000
     96       5.8634      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4760      2.00000
      2     -59.3695      2.00000
      3     -59.2789      2.00000
      4     -59.2774      2.00000
      5     -59.1868      2.00000
      6     -59.0985      2.00000
      7     -28.3548      2.00000
      8     -28.3019      2.00000
      9     -28.2520      2.00000
     10     -28.1993      2.00000
     11     -28.1608      2.00000
     12     -28.1533      2.00000
     13     -28.1400      2.00000
     14     -28.1079      2.00000
     15     -28.1036      2.00000
     16     -28.0689      2.00000
     17     -28.0367      2.00000
     18     -28.0161      2.00000
     19     -27.9781      2.00000
     20     -27.9455      2.00000
     21     -27.9419      2.00000
     22     -27.9285      2.00000
     23     -27.8536      2.00000
     24     -27.7661      2.00000
     25     -12.0319      2.00000
     26     -11.9207      2.00000
     27     -11.8352      2.00000
     28     -11.7542      2.00000
     29     -11.7478      2.00000
     30     -11.6956      2.00000
     31     -11.6230      2.00000
     32     -11.5705      2.00000
     33     -11.4897      2.00000
     34     -11.4573      2.00000
     35     -11.3965      2.00000
     36     -11.2808      2.00000
     37      -4.2124      2.00000
     38      -4.1420      2.00000
     39      -4.0519      2.00000
     40      -3.9577      2.00000
     41      -3.9166      2.00000
     42      -3.8082      2.00000
     43      -3.5734      2.00000
     44      -3.5097      2.00000
     45      -3.4137      2.00000
     46      -3.3247      2.00000
     47      -3.1846      2.00000
     48      -3.1537      2.00000
     49      -3.0752      2.00000
     50      -2.9118      2.00000
     51      -2.7693      2.00000
     52      -2.7448      2.00000
     53      -2.5770      2.00000
     54      -2.3693      2.00000
     55      -1.6083      2.00000
     56      -1.3707      2.00000
     57      -1.2333      2.00000
     58      -1.1842      2.00000
     59      -1.1130      2.00000
     60      -1.0223      2.00000
     61      -0.9629      2.00000
     62      -0.8936      2.00000
     63      -0.8163      2.00000
     64      -0.7829      2.00000
     65      -0.6902      2.00000
     66      -0.5578      2.00000
     67      -0.4958      2.00000
     68      -0.3650      2.00000
     69      -0.2663      2.00000
     70      -0.2230      2.00000
     71      -0.1627      2.00000
     72      -0.0345      2.00000
     73       1.6405      2.00000
     74       1.7369      2.00000
     75       1.8300      2.00000
     76       1.8603      2.00000
     77       1.9214      2.00000
     78       2.0281      2.00000
     79       4.4006      0.00000
     80       4.5791      0.00000
     81       4.7346      0.00000
     82       4.7372      0.00000
     83       4.8911      0.00000
     84       5.0832      0.00000
     85       5.2382      0.00000
     86       5.4136      0.00000
     87       5.4842      0.00000
     88       5.5376      0.00000
     89       5.6477      0.00000
     90       5.7758      0.00000
     91       5.7869      0.00000
     92       5.8831      0.00000
     93       5.9646      0.00000
     94       6.0183      0.00000
     95       6.0441      0.00000
     96       6.1382      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4749      2.00000
      2     -59.3684      2.00000
      3     -59.2778      2.00000
      4     -59.2763      2.00000
      5     -59.1857      2.00000
      6     -59.0974      2.00000
      7     -28.3472      2.00000
      8     -28.3292      2.00000
      9     -28.2443      2.00000
     10     -28.2267      2.00000
     11     -28.1532      2.00000
     12     -28.1469      2.00000
     13     -28.1457      2.00000
     14     -28.1353      2.00000
     15     -28.1309      2.00000
     16     -28.0612      2.00000
     17     -28.0436      2.00000
     18     -28.0435      2.00000
     19     -27.9704      2.00000
     20     -27.9559      2.00000
     21     -27.9524      2.00000
     22     -27.9487      2.00000
     23     -27.8605      2.00000
     24     -27.7729      2.00000
     25     -11.7939      2.00000
     26     -11.6914      2.00000
     27     -11.6154      2.00000
     28     -11.5688      2.00000
     29     -11.5227      2.00000
     30     -11.5142      2.00000
     31     -11.4721      2.00000
     32     -11.4080      2.00000
     33     -11.3528      2.00000
     34     -11.3378      2.00000
     35     -11.2785      2.00000
     36     -11.1746      2.00000
     37      -4.6489      2.00000
     38      -4.5621      2.00000
     39      -4.4744      2.00000
     40      -4.3791      2.00000
     41      -4.3587      2.00000
     42      -4.2333      2.00000
     43      -3.8888      2.00000
     44      -3.8045      2.00000
     45      -3.7192      2.00000
     46      -3.6200      2.00000
     47      -3.5619      2.00000
     48      -3.4363      2.00000
     49      -2.9749      2.00000
     50      -2.7988      2.00000
     51      -2.6437      2.00000
     52      -2.5730      2.00000
     53      -2.4728      2.00000
     54      -2.2558      2.00000
     55      -1.5803      2.00000
     56      -1.3960      2.00000
     57      -1.3123      2.00000
     58      -1.2046      2.00000
     59      -1.1938      2.00000
     60      -1.1577      2.00000
     61      -1.0554      2.00000
     62      -1.0293      2.00000
     63      -0.9542      2.00000
     64      -0.9110      2.00000
     65      -0.8235      2.00000
     66      -0.6691      2.00000
     67      -0.5808      2.00000
     68      -0.4431      2.00000
     69      -0.3405      2.00000
     70      -0.2951      2.00000
     71      -0.2336      2.00000
     72      -0.0993      2.00000
     73       1.5948      2.00000
     74       1.6932      2.00000
     75       1.7863      2.00000
     76       1.8197      2.00000
     77       1.8783      2.00000
     78       1.9892      2.00000
     79       4.6050      0.00000
     80       4.7499      0.00000
     81       4.8680      0.00000
     82       4.9674      0.00000
     83       5.0014      0.00000
     84       5.2298      0.00000
     85       5.2870      0.00000
     86       5.4899      0.00000
     87       5.5613      0.00000
     88       5.6023      0.00000
     89       5.7126      0.00000
     90       5.8366      0.00000
     91       5.9963      0.00000
     92       6.0940      0.00000
     93       6.1583      0.00000
     94       6.2408      0.00000
     95       6.3008      0.00000
     96       6.3314      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3678      2.00000
      3     -59.2772      2.00000
      4     -59.2757      2.00000
      5     -59.1851      2.00000
      6     -59.0969      2.00000
      7     -28.3437      2.00000
      8     -28.3431      2.00000
      9     -28.2413      2.00000
     10     -28.2402      2.00000
     11     -28.1506      2.00000
     12     -28.1499      2.00000
     13     -28.1491      2.00000
     14     -28.1454      2.00000
     15     -28.1416      2.00000
     16     -28.0581      2.00000
     17     -28.0572      2.00000
     18     -28.0473      2.00000
     19     -27.9705      2.00000
     20     -27.9663      2.00000
     21     -27.9560      2.00000
     22     -27.9524      2.00000
     23     -27.8642      2.00000
     24     -27.7766      2.00000
     25     -11.6539      2.00000
     26     -11.5593      2.00000
     27     -11.5060      2.00000
     28     -11.4630      2.00000
     29     -11.4212      2.00000
     30     -11.3940      2.00000
     31     -11.3723      2.00000
     32     -11.3269      2.00000
     33     -11.2708      2.00000
     34     -11.2617      2.00000
     35     -11.2074      2.00000
     36     -11.1159      2.00000
     37      -4.8884      2.00000
     38      -4.7999      2.00000
     39      -4.7123      2.00000
     40      -4.6169      2.00000
     41      -4.6006      2.00000
     42      -4.4722      2.00000
     43      -4.0791      2.00000
     44      -3.9890      2.00000
     45      -3.9020      2.00000
     46      -3.8007      2.00000
     47      -3.7627      2.00000
     48      -3.6288      2.00000
     49      -2.8343      2.00000
     50      -2.6825      2.00000
     51      -2.5553      2.00000
     52      -2.4681      2.00000
     53      -2.4103      2.00000
     54      -2.2032      2.00000
     55      -1.5436      2.00000
     56      -1.4327      2.00000
     57      -1.3308      2.00000
     58      -1.2657      2.00000
     59      -1.2229      2.00000
     60      -1.1990      2.00000
     61      -1.1116      2.00000
     62      -1.0835      2.00000
     63      -1.0201      2.00000
     64      -0.9844      2.00000
     65      -0.8925      2.00000
     66      -0.7287      2.00000
     67      -0.6262      2.00000
     68      -0.4848      2.00000
     69      -0.3800      2.00000
     70      -0.3329      2.00000
     71      -0.2712      2.00000
     72      -0.1334      2.00000
     73       1.5958      2.00000
     74       1.6910      2.00000
     75       1.7841      2.00000
     76       1.8247      2.00000
     77       1.8762      2.00000
     78       1.9907      2.00000
     79       4.6141      0.00000
     80       4.7593      0.00000
     81       4.8807      0.00000
     82       5.0216      0.00000
     83       5.0370      0.00000
     84       5.3069      0.00000
     85       5.3195      0.00000
     86       5.5921      0.00000
     87       5.6021      0.00000
     88       5.6905      0.00000
     89       5.7850      0.00000
     90       5.9111      0.00000
     91       6.0075      0.00000
     92       6.1950      0.00000
     93       6.3034      0.00000
     94       6.3429      0.00000
     95       6.3848      0.00000
     96       6.4507      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4810      2.00000
      2     -59.3746      2.00000
      3     -59.2840      2.00000
      4     -59.2825      2.00000
      5     -59.1918      2.00000
      6     -59.1036      2.00000
      7     -28.3898      2.00000
      8     -28.2873      2.00000
      9     -28.1960      2.00000
     10     -28.1882      2.00000
     11     -28.1713      2.00000
     12     -28.1095      2.00000
     13     -28.1042      2.00000
     14     -28.0682      2.00000
     15     -28.0133      2.00000
     16     -28.0061      2.00000
     17     -27.9769      2.00000
     18     -27.9731      2.00000
     19     -27.9149      2.00000
     20     -27.9113      2.00000
     21     -27.8851      2.00000
     22     -27.8230      2.00000
     23     -27.7975      2.00000
     24     -27.7354      2.00000
     25     -12.9068      2.00000
     26     -12.7806      2.00000
     27     -12.6861      2.00000
     28     -12.6008      2.00000
     29     -12.5862      2.00000
     30     -12.4374      2.00000
     31     -12.2284      2.00000
     32     -12.0769      2.00000
     33     -11.9656      2.00000
     34     -11.9270      2.00000
     35     -11.8539      2.00000
     36     -11.7132      2.00000
     37      -4.4920      2.00000
     38      -4.2604      2.00000
     39      -3.9821      2.00000
     40      -3.7647      2.00000
     41      -3.6386      2.00000
     42      -3.2764      2.00000
     43      -2.4235      2.00000
     44      -1.9979      2.00000
     45      -1.8957      2.00000
     46      -1.7998      2.00000
     47      -1.7257      2.00000
     48      -1.6609      2.00000
     49      -1.6497      2.00000
     50      -1.6438      2.00000
     51      -1.5254      2.00000
     52      -1.5034      2.00000
     53      -1.2650      2.00000
     54      -1.0834      2.00000
     55      -0.9465      2.00000
     56      -0.8340      2.00000
     57      -0.7444      2.00000
     58      -0.7293      2.00000
     59      -0.6290      2.00000
     60      -0.5298      2.00000
     61      -0.2675      2.00000
     62      -0.2080      2.00000
     63      -0.1750      2.00000
     64      -0.0974      2.00000
     65      -0.0764      2.00000
     66      -0.0165      2.00000
     67      -0.0038      2.00000
     68      -0.0036      2.00000
     69       0.0169      2.00000
     70       0.0988      2.00000
     71       0.1404      2.00000
     72       0.1896      2.00000
     73       2.1530      2.00000
     74       2.3028      2.00000
     75       2.3863      2.00000
     76       2.4004      2.00000
     77       2.4982      2.00000
     78       2.6137      2.00000
     79       3.8986      0.00000
     80       4.1028      0.00000
     81       4.1296      0.00000
     82       4.2697      0.00000
     83       4.4512      0.00000
     84       4.6387      0.00000
     85       4.8197      0.00000
     86       4.8996      0.00000
     87       4.9866      0.00000
     88       5.0628      0.00000
     89       5.0693      0.00000
     90       5.0781      0.00000
     91       5.1670      0.00000
     92       5.1713      0.00000
     93       5.2272      0.00000
     94       5.2553      0.00000
     95       5.3460      0.00000
     96       5.4443      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4795      2.00000
      2     -59.3731      2.00000
      3     -59.2824      2.00000
      4     -59.2809      2.00000
      5     -59.1903      2.00000
      6     -59.1021      2.00000
      7     -28.3792      2.00000
      8     -28.2766      2.00000
      9     -28.2085      2.00000
     10     -28.1854      2.00000
     11     -28.1777      2.00000
     12     -28.1214      2.00000
     13     -28.1056      2.00000
     14     -28.0936      2.00000
     15     -28.0181      2.00000
     16     -28.0142      2.00000
     17     -28.0103      2.00000
     18     -28.0027      2.00000
     19     -27.9268      2.00000
     20     -27.9233      2.00000
     21     -27.9224      2.00000
     22     -27.8350      2.00000
     23     -27.8348      2.00000
     24     -27.7474      2.00000
     25     -12.6710      2.00000
     26     -12.5473      2.00000
     27     -12.4543      2.00000
     28     -12.3684      2.00000
     29     -12.3568      2.00000
     30     -12.2117      2.00000
     31     -12.0824      2.00000
     32     -11.9398      2.00000
     33     -11.8348      2.00000
     34     -11.7971      2.00000
     35     -11.7273      2.00000
     36     -11.5920      2.00000
     37      -4.2146      2.00000
     38      -3.9946      2.00000
     39      -3.7372      2.00000
     40      -3.4956      2.00000
     41      -3.4151      2.00000
     42      -3.0670      2.00000
     43      -2.5673      2.00000
     44      -2.4957      2.00000
     45      -2.4606      2.00000
     46      -2.3702      2.00000
     47      -2.3004      2.00000
     48      -2.2747      2.00000
     49      -2.1614      2.00000
     50      -2.1000      2.00000
     51      -1.9273      2.00000
     52      -1.8917      2.00000
     53      -1.7753      2.00000
     54      -1.6237      2.00000
     55      -1.3945      2.00000
     56      -1.2400      2.00000
     57      -1.1557      2.00000
     58      -1.1161      2.00000
     59      -0.9914      2.00000
     60      -0.8205      2.00000
     61      -0.4890      2.00000
     62      -0.4588      2.00000
     63      -0.3817      2.00000
     64      -0.3151      2.00000
     65      -0.2832      2.00000
     66      -0.2647      2.00000
     67      -0.2154      2.00000
     68      -0.1913      2.00000
     69      -0.1870      2.00000
     70      -0.1127      2.00000
     71      -0.0431      2.00000
     72       0.0085      2.00000
     73       2.1181      2.00000
     74       2.2079      2.00000
     75       2.3014      2.00000
     76       2.3294      2.00000
     77       2.3927      2.00000
     78       2.4920      2.00000
     79       3.7478      0.00000
     80       3.9675      0.00000
     81       4.0531      0.00000
     82       4.1763      0.00000
     83       4.3984      0.00000
     84       4.6105      0.00000
     85       4.9390      0.00000
     86       5.0468      0.00000
     87       5.1263      0.00000
     88       5.1727      0.00000
     89       5.1974      0.00000
     90       5.2627      0.00000
     91       5.2946      0.00000
     92       5.3569      0.00000
     93       5.3846      0.00000
     94       5.4620      0.00000
     95       5.5532      0.00000
     96       5.6459      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4779      2.00000
      2     -59.3714      2.00000
      3     -59.2808      2.00000
      4     -59.2793      2.00000
      5     -59.1887      2.00000
      6     -59.1004      2.00000
      7     -28.3680      2.00000
      8     -28.2653      2.00000
      9     -28.2475      2.00000
     10     -28.1741      2.00000
     11     -28.1665      2.00000
     12     -28.1447      2.00000
     13     -28.1342      2.00000
     14     -28.0822      2.00000
     15     -28.0533      2.00000
     16     -28.0492      2.00000
     17     -28.0309      2.00000
     18     -27.9914      2.00000
     19     -27.9615      2.00000
     20     -27.9397      2.00000
     21     -27.9361      2.00000
     22     -27.8739      2.00000
     23     -27.8478      2.00000
     24     -27.7603      2.00000
     25     -12.3977      2.00000
     26     -12.2780      2.00000
     27     -12.1873      2.00000
     28     -12.1008      2.00000
     29     -12.0938      2.00000
     30     -11.9610      2.00000
     31     -11.9068      2.00000
     32     -11.7828      2.00000
     33     -11.6850      2.00000
     34     -11.6486      2.00000
     35     -11.5826      2.00000
     36     -11.4545      2.00000
     37      -3.9332      2.00000
     38      -3.7331      2.00000
     39      -3.5185      2.00000
     40      -3.3060      2.00000
     41      -3.2440      2.00000
     42      -3.1593      2.00000
     43      -3.1095      2.00000
     44      -3.0238      2.00000
     45      -2.9258      2.00000
     46      -2.9010      2.00000
     47      -2.8565      2.00000
     48      -2.7783      2.00000
     49      -2.6063      2.00000
     50      -2.4933      2.00000
     51      -2.4102      2.00000
     52      -2.4042      2.00000
     53      -2.3032      2.00000
     54      -2.1843      2.00000
     55      -1.6834      2.00000
     56      -1.4863      2.00000
     57      -1.3455      2.00000
     58      -1.3281      2.00000
     59      -1.1874      2.00000
     60      -1.0231      2.00000
     61      -0.7525      2.00000
     62      -0.6945      2.00000
     63      -0.6207      2.00000
     64      -0.5459      2.00000
     65      -0.5103      2.00000
     66      -0.5088      2.00000
     67      -0.4399      2.00000
     68      -0.4044      2.00000
     69      -0.4019      2.00000
     70      -0.3250      2.00000
     71      -0.2562      2.00000
     72      -0.1740      2.00000
     73       2.0031      2.00000
     74       2.0939      2.00000
     75       2.1868      2.00000
     76       2.2247      2.00000
     77       2.2786      2.00000
     78       2.3855      2.00000
     79       3.8124      0.00000
     80       4.0328      0.00000
     81       4.1686      0.00000
     82       4.2530      0.00000
     83       4.4912      0.00000
     84       4.7253      0.00000
     85       5.0774      0.00000
     86       5.2336      0.00000
     87       5.3019      0.00000
     88       5.3343      0.00000
     89       5.4310      0.00000
     90       5.4890      0.00000
     91       5.5487      0.00000
     92       5.6112      0.00000
     93       5.6609      0.00000
     94       5.7417      0.00000
     95       5.8252      0.00000
     96       5.9092      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4763      2.00000
      2     -59.3699      2.00000
      3     -59.2793      2.00000
      4     -59.2778      2.00000
      5     -59.1871      2.00000
      6     -59.0989      2.00000
      7     -28.3574      2.00000
      8     -28.2838      2.00000
      9     -28.2546      2.00000
     10     -28.1811      2.00000
     11     -28.1635      2.00000
     12     -28.1559      2.00000
     13     -28.1464      2.00000
     14     -28.0897      2.00000
     15     -28.0855      2.00000
     16     -28.0716      2.00000
     17     -28.0431      2.00000
     18     -27.9980      2.00000
     19     -27.9807      2.00000
     20     -27.9519      2.00000
     21     -27.9482      2.00000
     22     -27.9103      2.00000
     23     -27.8600      2.00000
     24     -27.7724      2.00000
     25     -12.1133      2.00000
     26     -11.9995      2.00000
     27     -11.9124      2.00000
     28     -11.8266      2.00000
     29     -11.8252      2.00000
     30     -11.7494      2.00000
     31     -11.6853      2.00000
     32     -11.6187      2.00000
     33     -11.5313      2.00000
     34     -11.4974      2.00000
     35     -11.4353      2.00000
     36     -11.3163      2.00000
     37      -3.9239      2.00000
     38      -3.8551      2.00000
     39      -3.7683      2.00000
     40      -3.6723      2.00000
     41      -3.6004      2.00000
     42      -3.5188      2.00000
     43      -3.4407      2.00000
     44      -3.3521      2.00000
     45      -3.2481      2.00000
     46      -3.1582      2.00000
     47      -3.1047      2.00000
     48      -2.9302      2.00000
     49      -2.9068      2.00000
     50      -2.8519      2.00000
     51      -2.8003      2.00000
     52      -2.6971      2.00000
     53      -2.5771      2.00000
     54      -2.4133      2.00000
     55      -1.7846      2.00000
     56      -1.5776      2.00000
     57      -1.4437      2.00000
     58      -1.4180      2.00000
     59      -1.3230      2.00000
     60      -1.1709      2.00000
     61      -0.9888      2.00000
     62      -0.9112      2.00000
     63      -0.8387      2.00000
     64      -0.7599      2.00000
     65      -0.7227      2.00000
     66      -0.7133      2.00000
     67      -0.6465      2.00000
     68      -0.6078      2.00000
     69      -0.5978      2.00000
     70      -0.5216      2.00000
     71      -0.4551      2.00000
     72      -0.3506      2.00000
     73       1.9088      2.00000
     74       2.0021      2.00000
     75       2.0952      2.00000
     76       2.1295      2.00000
     77       2.1868      2.00000
     78       2.2937      2.00000
     79       4.0798      0.00000
     80       4.2835      0.00000
     81       4.4531      0.00000
     82       4.4852      0.00000
     83       4.7102      0.00000
     84       4.9493      0.00000
     85       5.2093      0.00000
     86       5.3841      0.00000
     87       5.4410      0.00000
     88       5.4921      0.00000
     89       5.5945      0.00000
     90       5.7259      0.00000
     91       5.8375      0.00000
     92       5.9339      0.00000
     93       6.0346      0.00000
     94       6.0359      0.00000
     95       6.1270      0.00000
     96       6.2345      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4751      2.00000
      2     -59.3687      2.00000
      3     -59.2780      2.00000
      4     -59.2766      2.00000
      5     -59.1859      2.00000
      6     -59.0977      2.00000
      7     -28.3488      2.00000
      8     -28.3130      2.00000
      9     -28.2459      2.00000
     10     -28.2105      2.00000
     11     -28.1563      2.00000
     12     -28.1548      2.00000
     13     -28.1473      2.00000
     14     -28.1191      2.00000
     15     -28.1147      2.00000
     16     -28.0629      2.00000
     17     -28.0531      2.00000
     18     -28.0273      2.00000
     19     -27.9720      2.00000
     20     -27.9618      2.00000
     21     -27.9581      2.00000
     22     -27.9397      2.00000
     23     -27.8700      2.00000
     24     -27.7824      2.00000
     25     -11.8541      2.00000
     26     -11.7484      2.00000
     27     -11.6682      2.00000
     28     -11.6105      2.00000
     29     -11.5780      2.00000
     30     -11.5604      2.00000
     31     -11.5049      2.00000
     32     -11.4453      2.00000
     33     -11.3865      2.00000
     34     -11.3643      2.00000
     35     -11.3044      2.00000
     36     -11.1968      2.00000
     37      -4.3693      2.00000
     38      -4.2912      2.00000
     39      -4.2021      2.00000
     40      -4.1080      2.00000
     41      -4.0811      2.00000
     42      -3.9629      2.00000
     43      -3.6981      2.00000
     44      -3.6242      2.00000
     45      -3.5408      2.00000
     46      -3.4453      2.00000
     47      -3.3623      2.00000
     48      -3.2564      2.00000
     49      -3.0246      2.00000
     50      -2.8389      2.00000
     51      -2.6778      2.00000
     52      -2.6236      2.00000
     53      -2.5047      2.00000
     54      -2.2871      2.00000
     55      -1.7841      2.00000
     56      -1.6225      2.00000
     57      -1.5221      2.00000
     58      -1.4473      2.00000
     59      -1.4126      2.00000
     60      -1.2691      2.00000
     61      -1.1762      2.00000
     62      -1.0850      2.00000
     63      -1.0051      2.00000
     64      -0.9285      2.00000
     65      -0.8857      2.00000
     66      -0.8704      2.00000
     67      -0.8137      2.00000
     68      -0.7675      2.00000
     69      -0.7477      2.00000
     70      -0.6825      2.00000
     71      -0.6094      2.00000
     72      -0.5028      2.00000
     73       1.8694      2.00000
     74       1.9670      2.00000
     75       2.0602      2.00000
     76       2.0914      2.00000
     77       2.1518      2.00000
     78       2.2607      2.00000
     79       4.4459      0.00000
     80       4.6258      0.00000
     81       4.7949      0.00000
     82       4.8258      0.00000
     83       4.9817      0.00000
     84       5.1859      0.00000
     85       5.3448      0.00000
     86       5.4789      0.00000
     87       5.5773      0.00000
     88       5.5834      0.00000
     89       5.6904      0.00000
     90       5.8482      0.00000
     91       5.9211      0.00000
     92       6.0405      0.00000
     93       6.1404      0.00000
     94       6.1719      0.00000
     95       6.2345      0.00000
     96       6.3352      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3678      2.00000
      3     -59.2772      2.00000
      4     -59.2757      2.00000
      5     -59.1851      2.00000
      6     -59.0969      2.00000
      7     -28.3431      2.00000
      8     -28.3319      2.00000
      9     -28.2403      2.00000
     10     -28.2294      2.00000
     11     -28.1627      2.00000
     12     -28.1491      2.00000
     13     -28.1417      2.00000
     14     -28.1380      2.00000
     15     -28.1336      2.00000
     16     -28.0595      2.00000
     17     -28.0572      2.00000
     18     -28.0462      2.00000
     19     -27.9682      2.00000
     20     -27.9664      2.00000
     21     -27.9646      2.00000
     22     -27.9586      2.00000
     23     -27.8764      2.00000
     24     -27.7888      2.00000
     25     -11.6658      2.00000
     26     -11.5690      2.00000
     27     -11.5121      2.00000
     28     -11.4695      2.00000
     29     -11.4239      2.00000
     30     -11.4028      2.00000
     31     -11.3787      2.00000
     32     -11.3292      2.00000
     33     -11.2717      2.00000
     34     -11.2645      2.00000
     35     -11.2080      2.00000
     36     -11.1152      2.00000
     37      -4.6944      2.00000
     38      -4.6078      2.00000
     39      -4.5199      2.00000
     40      -4.4250      2.00000
     41      -4.4063      2.00000
     42      -4.2802      2.00000
     43      -3.9567      2.00000
     44      -3.8733      2.00000
     45      -3.7882      2.00000
     46      -3.6885      2.00000
     47      -3.6447      2.00000
     48      -3.5188      2.00000
     49      -2.8524      2.00000
     50      -2.6961      2.00000
     51      -2.5630      2.00000
     52      -2.4729      2.00000
     53      -2.4115      2.00000
     54      -2.2021      2.00000
     55      -1.7549      2.00000
     56      -1.6619      2.00000
     57      -1.5607      2.00000
     58      -1.4608      2.00000
     59      -1.4576      2.00000
     60      -1.3232      2.00000
     61      -1.2991      2.00000
     62      -1.2010      2.00000
     63      -1.1018      2.00000
     64      -1.0451      2.00000
     65      -0.9883      2.00000
     66      -0.9564      2.00000
     67      -0.9284      2.00000
     68      -0.8650      2.00000
     69      -0.8390      2.00000
     70      -0.7868      2.00000
     71      -0.7005      2.00000
     72      -0.6143      2.00000
     73       1.8729      2.00000
     74       1.9763      2.00000
     75       2.0697      2.00000
     76       2.1040      2.00000
     77       2.1624      2.00000
     78       2.2786      2.00000
     79       4.7513      0.00000
     80       4.8984      0.00000
     81       5.0279      0.00000
     82       5.1560      0.00000
     83       5.1776      0.00000
     84       5.3443      0.00000
     85       5.4782      0.00000
     86       5.5464      0.00000
     87       5.6361      0.00000
     88       5.7106      0.00000
     89       5.7318      0.00000
     90       5.8852      0.00000
     91       5.9102      0.00000
     92       6.0397      0.00000
     93       6.1488      0.00000
     94       6.1761      0.00000
     95       6.2056      0.00000
     96       6.2571      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4740      2.00000
      2     -59.3676      2.00000
      3     -59.2770      2.00000
      4     -59.2755      2.00000
      5     -59.1848      2.00000
      6     -59.0966      2.00000
      7     -28.3412      2.00000
      8     -28.3385      2.00000
      9     -28.2383      2.00000
     10     -28.2361      2.00000
     11     -28.1650      2.00000
     12     -28.1471      2.00000
     13     -28.1446      2.00000
     14     -28.1402      2.00000
     15     -28.1397      2.00000
     16     -28.0618      2.00000
     17     -28.0552      2.00000
     18     -28.0529      2.00000
     19     -27.9705      2.00000
     20     -27.9668      2.00000
     21     -27.9652      2.00000
     22     -27.9644      2.00000
     23     -27.8786      2.00000
     24     -27.7911      2.00000
     25     -11.5951      2.00000
     26     -11.5034      2.00000
     27     -11.4640      2.00000
     28     -11.4146      2.00000
     29     -11.3828      2.00000
     30     -11.3389      2.00000
     31     -11.3228      2.00000
     32     -11.2895      2.00000
     33     -11.2384      2.00000
     34     -11.2211      2.00000
     35     -11.1689      2.00000
     36     -11.0857      2.00000
     37      -4.8092      2.00000
     38      -4.7213      2.00000
     39      -4.6335      2.00000
     40      -4.5385      2.00000
     41      -4.5214      2.00000
     42      -4.3938      2.00000
     43      -4.0510      2.00000
     44      -3.9648      2.00000
     45      -3.8787      2.00000
     46      -3.7782      2.00000
     47      -3.7429      2.00000
     48      -3.6127      2.00000
     49      -2.7792      2.00000
     50      -2.6358      2.00000
     51      -2.5160      2.00000
     52      -2.4217      2.00000
     53      -2.3790      2.00000
     54      -2.1762      2.00000
     55      -1.7417      2.00000
     56      -1.6738      2.00000
     57      -1.5731      2.00000
     58      -1.4746      2.00000
     59      -1.4597      2.00000
     60      -1.3449      2.00000
     61      -1.3379      2.00000
     62      -1.2445      2.00000
     63      -1.1280      2.00000
     64      -1.0915      2.00000
     65      -1.0234      2.00000
     66      -0.9896      2.00000
     67      -0.9591      2.00000
     68      -0.8970      2.00000
     69      -0.8769      2.00000
     70      -0.8184      2.00000
     71      -0.7269      2.00000
     72      -0.6598      2.00000
     73       1.8829      2.00000
     74       1.9874      2.00000
     75       2.0809      2.00000
     76       2.1185      2.00000
     77       2.1742      2.00000
     78       2.2939      2.00000
     79       4.8391      0.00000
     80       4.9683      0.00000
     81       5.0891      0.00000
     82       5.2420      0.00000
     83       5.2798      0.00000
     84       5.4271      0.00000
     85       5.5454      0.00000
     86       5.5922      0.00000
     87       5.6665      0.00000
     88       5.7724      0.00000
     89       5.7947      0.00000
     90       5.8658      0.00000
     91       5.9580      0.00000
     92       6.0850      0.00000
     93       6.0883      0.00000
     94       6.2059      0.00000
     95       6.2637      0.00000
     96       6.3753      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4780      2.00000
      2     -59.3716      2.00000
      3     -59.2810      2.00000
      4     -59.2795      2.00000
      5     -59.1888      2.00000
      6     -59.1006      2.00000
      7     -28.3690      2.00000
      8     -28.2664      2.00000
      9     -28.2404      2.00000
     10     -28.1752      2.00000
     11     -28.1675      2.00000
     12     -28.1376      2.00000
     13     -28.1366      2.00000
     14     -28.0833      2.00000
     15     -28.0462      2.00000
     16     -28.0421      2.00000
     17     -28.0333      2.00000
     18     -27.9924      2.00000
     19     -27.9544      2.00000
     20     -27.9420      2.00000
     21     -27.9384      2.00000
     22     -27.8668      2.00000
     23     -27.8502      2.00000
     24     -27.7626      2.00000
     25     -12.4251      2.00000
     26     -12.3049      2.00000
     27     -12.2139      2.00000
     28     -12.1275      2.00000
     29     -12.1198      2.00000
     30     -11.9848      2.00000
     31     -11.9250      2.00000
     32     -11.7980      2.00000
     33     -11.6995      2.00000
     34     -11.6629      2.00000
     35     -11.5965      2.00000
     36     -11.4675      2.00000
     37      -3.9448      2.00000
     38      -3.7390      2.00000
     39      -3.5088      2.00000
     40      -3.2264      2.00000
     41      -3.2240      2.00000
     42      -3.0814      2.00000
     43      -2.9926      2.00000
     44      -2.9130      2.00000
     45      -2.8416      2.00000
     46      -2.8180      2.00000
     47      -2.7908      2.00000
     48      -2.6731      2.00000
     49      -2.5820      2.00000
     50      -2.3724      2.00000
     51      -2.2947      2.00000
     52      -2.2722      2.00000
     53      -2.1842      2.00000
     54      -2.0633      2.00000
     55      -1.7571      2.00000
     56      -1.5826      2.00000
     57      -1.4638      2.00000
     58      -1.4432      2.00000
     59      -1.3047      2.00000
     60      -1.1419      2.00000
     61      -0.8174      2.00000
     62      -0.7295      2.00000
     63      -0.6865      2.00000
     64      -0.6336      2.00000
     65      -0.5397      2.00000
     66      -0.5388      2.00000
     67      -0.5239      2.00000
     68      -0.4720      2.00000
     69      -0.4201      2.00000
     70      -0.3846      2.00000
     71      -0.3075      2.00000
     72      -0.1554      2.00000
     73       2.1102      2.00000
     74       2.2018      2.00000
     75       2.2939      2.00000
     76       2.3350      2.00000
     77       2.3861      2.00000
     78       2.4944      2.00000
     79       3.6765      0.00000
     80       3.9064      0.00000
     81       4.0492      0.00000
     82       4.1414      0.00000
     83       4.3937      0.00000
     84       4.6354      0.00000
     85       5.0461      0.00000
     86       5.1944      0.00000
     87       5.2696      0.00000
     88       5.2964      0.00000
     89       5.3951      0.00000
     90       5.4709      0.00000
     91       5.5061      0.00000
     92       5.6030      0.00000
     93       5.6695      0.00000
     94       5.7587      0.00000
     95       5.8367      0.00000
     96       5.9279      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4765      2.00000
      2     -59.3701      2.00000
      3     -59.2795      2.00000
      4     -59.2780      2.00000
      5     -59.1874      2.00000
      6     -59.0991      2.00000
      7     -28.3588      2.00000
      8     -28.2710      2.00000
      9     -28.2561      2.00000
     10     -28.1684      2.00000
     11     -28.1649      2.00000
     12     -28.1573      2.00000
     13     -28.1529      2.00000
     14     -28.0770      2.00000
     15     -28.0730      2.00000
     16     -28.0728      2.00000
     17     -28.0496      2.00000
     18     -27.9852      2.00000
     19     -27.9821      2.00000
     20     -27.9583      2.00000
     21     -27.9547      2.00000
     22     -27.8976      2.00000
     23     -27.8665      2.00000
     24     -27.7789      2.00000
     25     -12.1562      2.00000
     26     -12.0412      2.00000
     27     -11.9533      2.00000
     28     -11.8662      2.00000
     29     -11.8657      2.00000
     30     -11.7775      2.00000
     31     -11.7195      2.00000
     32     -11.6425      2.00000
     33     -11.5528      2.00000
     34     -11.5185      2.00000
     35     -11.4555      2.00000
     36     -11.3350      2.00000
     37      -3.7764      2.00000
     38      -3.6181      2.00000
     39      -3.5648      2.00000
     40      -3.4539      2.00000
     41      -3.3606      2.00000
     42      -3.3422      2.00000
     43      -3.3175      2.00000
     44      -3.2478      2.00000
     45      -3.1545      2.00000
     46      -3.0550      2.00000
     47      -2.9940      2.00000
     48      -2.9241      2.00000
     49      -2.7694      2.00000
     50      -2.7213      2.00000
     51      -2.6586      2.00000
     52      -2.6343      2.00000
     53      -2.5283      2.00000
     54      -2.4172      2.00000
     55      -1.9505      2.00000
     56      -1.7673      2.00000
     57      -1.6379      2.00000
     58      -1.6322      2.00000
     59      -1.5190      2.00000
     60      -1.3708      2.00000
     61      -1.1849      2.00000
     62      -1.0887      2.00000
     63      -0.9963      2.00000
     64      -0.9035      2.00000
     65      -0.9029      2.00000
     66      -0.8916      2.00000
     67      -0.7560      2.00000
     68      -0.7320      2.00000
     69      -0.6694      2.00000
     70      -0.6124      2.00000
     71      -0.5007      2.00000
     72      -0.3380      2.00000
     73       2.0964      2.00000
     74       2.1941      2.00000
     75       2.2865      2.00000
     76       2.3248      2.00000
     77       2.3794      2.00000
     78       2.4906      2.00000
     79       3.8134      0.00000
     80       4.0367      0.00000
     81       4.2268      0.00000
     82       4.2720      0.00000
     83       4.5375      0.00000
     84       4.8103      0.00000
     85       5.1366      0.00000
     86       5.2995      0.00000
     87       5.3609      0.00000
     88       5.3929      0.00000
     89       5.4872      0.00000
     90       5.6074      0.00000
     91       5.8923      0.00000
     92       6.0334      0.00000
     93       6.0605      0.00000
     94       6.1224      0.00000
     95       6.2087      0.00000
     96       6.2748      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4753      2.00000
      2     -59.3688      2.00000
      3     -59.2782      2.00000
      4     -59.2767      2.00000
      5     -59.1861      2.00000
      6     -59.0978      2.00000
      7     -28.3498      2.00000
      8     -28.2971      2.00000
      9     -28.2470      2.00000
     10     -28.1945      2.00000
     11     -28.1678      2.00000
     12     -28.1558      2.00000
     13     -28.1483      2.00000
     14     -28.1031      2.00000
     15     -28.0988      2.00000
     16     -28.0646      2.00000
     17     -28.0639      2.00000
     18     -28.0113      2.00000
     19     -27.9733      2.00000
     20     -27.9731      2.00000
     21     -27.9696      2.00000
     22     -27.9237      2.00000
     23     -27.8815      2.00000
     24     -27.7939      2.00000
     25     -11.8945      2.00000
     26     -11.7868      2.00000
     27     -11.7046      2.00000
     28     -11.6394      2.00000
     29     -11.6153      2.00000
     30     -11.5908      2.00000
     31     -11.5266      2.00000
     32     -11.4710      2.00000
     33     -11.4069      2.00000
     34     -11.3815      2.00000
     35     -11.3210      2.00000
     36     -11.2111      2.00000
     37      -4.0689      2.00000
     38      -4.0088      2.00000
     39      -3.9155      2.00000
     40      -3.8236      2.00000
     41      -3.7872      2.00000
     42      -3.6833      2.00000
     43      -3.5119      2.00000
     44      -3.4452      2.00000
     45      -3.3598      2.00000
     46      -3.2759      2.00000
     47      -3.1514      2.00000
     48      -3.1158      2.00000
     49      -3.0197      2.00000
     50      -2.8476      2.00000
     51      -2.7006      2.00000
     52      -2.6736      2.00000
     53      -2.5485      2.00000
     54      -2.3537      2.00000
     55      -2.0061      2.00000
     56      -1.8591      2.00000
     57      -1.7612      2.00000
     58      -1.7205      2.00000
     59      -1.6581      2.00000
     60      -1.5241      2.00000
     61      -1.5027      2.00000
     62      -1.3954      2.00000
     63      -1.2992      2.00000
     64      -1.2115      2.00000
     65      -1.1920      2.00000
     66      -1.0757      2.00000
     67      -1.0516      2.00000
     68      -0.9103      2.00000
     69      -0.8364      2.00000
     70      -0.7917      2.00000
     71      -0.6785      2.00000
     72      -0.5179      2.00000
     73       2.1125      2.00000
     74       2.2068      2.00000
     75       2.2999      2.00000
     76       2.3316      2.00000
     77       2.3914      2.00000
     78       2.4974      2.00000
     79       4.1483      0.00000
     80       4.3473      0.00000
     81       4.5525      0.00000
     82       4.5717      0.00000
     83       4.7941      0.00000
     84       5.0562      0.00000
     85       5.2141      0.00000
     86       5.3372      0.00000
     87       5.4260      0.00000
     88       5.4386      0.00000
     89       5.5353      0.00000
     90       5.6821      0.00000
     91       6.1534      0.00000
     92       6.2817      0.00000
     93       6.3594      0.00000
     94       6.4542      0.00000
     95       6.4866      0.00000
     96       6.5213      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3678      2.00000
      3     -59.2772      2.00000
      4     -59.2757      2.00000
      5     -59.1851      2.00000
      6     -59.0969      2.00000
      7     -28.3432      2.00000
      8     -28.3160      2.00000
      9     -28.2403      2.00000
     10     -28.2135      2.00000
     11     -28.1791      2.00000
     12     -28.1491      2.00000
     13     -28.1417      2.00000
     14     -28.1221      2.00000
     15     -28.1177      2.00000
     16     -28.0759      2.00000
     17     -28.0572      2.00000
     18     -28.0303      2.00000
     19     -27.9846      2.00000
     20     -27.9809      2.00000
     21     -27.9664      2.00000
     22     -27.9427      2.00000
     23     -27.8928      2.00000
     24     -27.8052      2.00000
     25     -11.6789      2.00000
     26     -11.5800      2.00000
     27     -11.5192      2.00000
     28     -11.4769      2.00000
     29     -11.4272      2.00000
     30     -11.4128      2.00000
     31     -11.3857      2.00000
     32     -11.3316      2.00000
     33     -11.2728      2.00000
     34     -11.2677      2.00000
     35     -11.2088      2.00000
     36     -11.1144      2.00000
     37      -4.4145      2.00000
     38      -4.3362      2.00000
     39      -4.2471      2.00000
     40      -4.1537      2.00000
     41      -4.1306      2.00000
     42      -4.0114      2.00000
     43      -3.7826      2.00000
     44      -3.7116      2.00000
     45      -3.6298      2.00000
     46      -3.5327      2.00000
     47      -3.4784      2.00000
     48      -3.3696      2.00000
     49      -2.8793      2.00000
     50      -2.7237      2.00000
     51      -2.5920      2.00000
     52      -2.4868      2.00000
     53      -2.4451      2.00000
     54      -2.2494      2.00000
     55      -2.0232      2.00000
     56      -1.9332      2.00000
     57      -1.8395      2.00000
     58      -1.7659      2.00000
     59      -1.7478      2.00000
     60      -1.7249      2.00000
     61      -1.6291      2.00000
     62      -1.5956      2.00000
     63      -1.4906      2.00000
     64      -1.4259      2.00000
     65      -1.3804      2.00000
     66      -1.2456      2.00000
     67      -1.2049      2.00000
     68      -1.0419      2.00000
     69      -0.9575      2.00000
     70      -0.9267      2.00000
     71      -0.8189      2.00000
     72      -0.6693      2.00000
     73       2.1528      2.00000
     74       2.2550      2.00000
     75       2.3482      2.00000
     76       2.3783      2.00000
     77       2.4402      2.00000
     78       2.5524      2.00000
     79       4.5842      0.00000
     80       4.7453      0.00000
     81       4.8987      0.00000
     82       5.0149      0.00000
     83       5.0631      0.00000
     84       5.1622      0.00000
     85       5.3181      0.00000
     86       5.4275      0.00000
     87       5.4636      0.00000
     88       5.4800      0.00000
     89       5.5693      0.00000
     90       5.7342      0.00000
     91       6.0147      0.00000
     92       6.1619      0.00000
     93       6.2934      0.00000
     94       6.4322      0.00000
     95       6.5224      0.00000
     96       6.5564      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4738      2.00000
      2     -59.3673      2.00000
      3     -59.2767      2.00000
      4     -59.2752      2.00000
      5     -59.1846      2.00000
      6     -59.0963      2.00000
      7     -28.3396      2.00000
      8     -28.3260      2.00000
      9     -28.2367      2.00000
     10     -28.2235      2.00000
     11     -28.1851      2.00000
     12     -28.1455      2.00000
     13     -28.1381      2.00000
     14     -28.1321      2.00000
     15     -28.1276      2.00000
     16     -28.0820      2.00000
     17     -28.0536      2.00000
     18     -28.0403      2.00000
     19     -27.9907      2.00000
     20     -27.9869      2.00000
     21     -27.9628      2.00000
     22     -27.9527      2.00000
     23     -27.8989      2.00000
     24     -27.8113      2.00000
     25     -11.5531      2.00000
     26     -11.4627      2.00000
     27     -11.4325      2.00000
     28     -11.3803      2.00000
     29     -11.3501      2.00000
     30     -11.2982      2.00000
     31     -11.2875      2.00000
     32     -11.2575      2.00000
     33     -11.2120      2.00000
     34     -11.1907      2.00000
     35     -11.1358      2.00000
     36     -11.0603      2.00000
     37      -4.6069      2.00000
     38      -4.5209      2.00000
     39      -4.4330      2.00000
     40      -4.3387      2.00000
     41      -4.3190      2.00000
     42      -4.1943      2.00000
     43      -3.9487      2.00000
     44      -3.8727      2.00000
     45      -3.7880      2.00000
     46      -3.6893      2.00000
     47      -3.6539      2.00000
     48      -3.5332      2.00000
     49      -2.7589      2.00000
     50      -2.6202      2.00000
     51      -2.5052      2.00000
     52      -2.3912      2.00000
     53      -2.3762      2.00000
     54      -2.1858      2.00000
     55      -2.0534      2.00000
     56      -1.9740      2.00000
     57      -1.9063      2.00000
     58      -1.8359      2.00000
     59      -1.7849      2.00000
     60      -1.7762      2.00000
     61      -1.7267      2.00000
     62      -1.6524      2.00000
     63      -1.5635      2.00000
     64      -1.5319      2.00000
     65      -1.4634      2.00000
     66      -1.3313      2.00000
     67      -1.2790      2.00000
     68      -1.1112      2.00000
     69      -1.0212      2.00000
     70      -0.9996      2.00000
     71      -0.8949      2.00000
     72      -0.7628      2.00000
     73       2.1921      2.00000
     74       2.3025      2.00000
     75       2.3968      2.00000
     76       2.4302      2.00000
     77       2.4910      2.00000
     78       2.6131      2.00000
     79       4.8976      0.00000
     80       5.0359      0.00000
     81       5.1376      0.00000
     82       5.2154      0.00000
     83       5.2741      0.00000
     84       5.3816      0.00000
     85       5.4223      0.00000
     86       5.4811      0.00000
     87       5.4908      0.00000
     88       5.5834      0.00000
     89       5.6297      0.00000
     90       5.7980      0.00000
     91       6.0009      0.00000
     92       6.1009      0.00000
     93       6.1947      0.00000
     94       6.2744      0.00000
     95       6.3426      0.00000
     96       6.3512      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4753      2.00000
      2     -59.3689      2.00000
      3     -59.2782      2.00000
      4     -59.2768      2.00000
      5     -59.1861      2.00000
      6     -59.0979      2.00000
      7     -28.3502      2.00000
      8     -28.2900      2.00000
      9     -28.2474      2.00000
     10     -28.1874      2.00000
     11     -28.1732      2.00000
     12     -28.1562      2.00000
     13     -28.1487      2.00000
     14     -28.0960      2.00000
     15     -28.0917      2.00000
     16     -28.0701      2.00000
     17     -28.0643      2.00000
     18     -28.0042      2.00000
     19     -27.9788      2.00000
     20     -27.9751      2.00000
     21     -27.9735      2.00000
     22     -27.9166      2.00000
     23     -27.8869      2.00000
     24     -27.7994      2.00000
     25     -11.9087      2.00000
     26     -11.8002      2.00000
     27     -11.7175      2.00000
     28     -11.6499      2.00000
     29     -11.6284      2.00000
     30     -11.6011      2.00000
     31     -11.5344      2.00000
     32     -11.4800      2.00000
     33     -11.4137      2.00000
     34     -11.3875      2.00000
     35     -11.3267      2.00000
     36     -11.2160      2.00000
     37      -3.9230      2.00000
     38      -3.8684      2.00000
     39      -3.7771      2.00000
     40      -3.6844      2.00000
     41      -3.6428      2.00000
     42      -3.5516      2.00000
     43      -3.4347      2.00000
     44      -3.3565      2.00000
     45      -3.2697      2.00000
     46      -3.2136      2.00000
     47      -3.1008      2.00000
     48      -3.0465      2.00000
     49      -2.9706      2.00000
     50      -2.8332      2.00000
     51      -2.7117      2.00000
     52      -2.7031      2.00000
     53      -2.5802      2.00000
     54      -2.4224      2.00000
     55      -2.0892      2.00000
     56      -1.9586      2.00000
     57      -1.8700      2.00000
     58      -1.8514      2.00000
     59      -1.7698      2.00000
     60      -1.6690      2.00000
     61      -1.6427      2.00000
     62      -1.5700      2.00000
     63      -1.4806      2.00000
     64      -1.3998      2.00000
     65      -1.3820      2.00000
     66      -1.2517      2.00000
     67      -1.0654      2.00000
     68      -0.9015      2.00000
     69      -0.8181      2.00000
     70      -0.7824      2.00000
     71      -0.6650      2.00000
     72      -0.5049      2.00000
     73       2.2124      2.00000
     74       2.3072      2.00000
     75       2.4002      2.00000
     76       2.4321      2.00000
     77       2.4922      2.00000
     78       2.5975      2.00000
     79       4.0038      0.00000
     80       4.2128      0.00000
     81       4.4351      0.00000
     82       4.4509      0.00000
     83       4.6975      0.00000
     84       4.9844      0.00000
     85       5.1364      0.00000
     86       5.2612      0.00000
     87       5.3544      0.00000
     88       5.3677      0.00000
     89       5.4623      0.00000
     90       5.5990      0.00000
     91       6.3269      0.00000
     92       6.3940      0.00000
     93       6.4775      0.00000
     94       6.5357      0.00000
     95       6.5567      0.00000
     96       6.6076      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3678      2.00000
      3     -59.2772      2.00000
      4     -59.2757      2.00000
      5     -59.1851      2.00000
      6     -59.0969      2.00000
      7     -28.3431      2.00000
      8     -28.3031      2.00000
      9     -28.2403      2.00000
     10     -28.2006      2.00000
     11     -28.1921      2.00000
     12     -28.1491      2.00000
     13     -28.1417      2.00000
     14     -28.1092      2.00000
     15     -28.1048      2.00000
     16     -28.0890      2.00000
     17     -28.0572      2.00000
     18     -28.0174      2.00000
     19     -27.9977      2.00000
     20     -27.9939      2.00000
     21     -27.9664      2.00000
     22     -27.9298      2.00000
     23     -27.9059      2.00000
     24     -27.8183      2.00000
     25     -11.6873      2.00000
     26     -11.5871      2.00000
     27     -11.5240      2.00000
     28     -11.4817      2.00000
     29     -11.4295      2.00000
     30     -11.4192      2.00000
     31     -11.3900      2.00000
     32     -11.3331      2.00000
     33     -11.2734      2.00000
     34     -11.2698      2.00000
     35     -11.2093      2.00000
     36     -11.1139      2.00000
     37      -4.1615      2.00000
     38      -4.1016      2.00000
     39      -4.0098      2.00000
     40      -3.9179      2.00000
     41      -3.8899      2.00000
     42      -3.7846      2.00000
     43      -3.6308      2.00000
     44      -3.5714      2.00000
     45      -3.4973      2.00000
     46      -3.4028      2.00000
     47      -3.3362      2.00000
     48      -3.2548      2.00000
     49      -2.9171      2.00000
     50      -2.7684      2.00000
     51      -2.6485      2.00000
     52      -2.5377      2.00000
     53      -2.5152      2.00000
     54      -2.4057      2.00000
     55      -2.1653      2.00000
     56      -2.1182      2.00000
     57      -2.0450      2.00000
     58      -2.0091      2.00000
     59      -1.9943      2.00000
     60      -1.9554      2.00000
     61      -1.9228      2.00000
     62      -1.8570      2.00000
     63      -1.8192      2.00000
     64      -1.8036      2.00000
     65      -1.7430      2.00000
     66      -1.6361      2.00000
     67      -1.1899      2.00000
     68      -1.0352      2.00000
     69      -0.9377      2.00000
     70      -0.9220      2.00000
     71      -0.8117      2.00000
     72      -0.6617      2.00000
     73       2.3472      2.00000
     74       2.4408      2.00000
     75       2.5338      2.00000
     76       2.5616      2.00000
     77       2.6249      2.00000
     78       2.7271      2.00000
     79       4.3663      0.00000
     80       4.5336      0.00000
     81       4.6993      0.00000
     82       4.8150      0.00000
     83       4.8905      0.00000
     84       5.0049      0.00000
     85       5.1659      0.00000
     86       5.2294      0.00000
     87       5.2975      0.00000
     88       5.3248      0.00000
     89       5.4454      0.00000
     90       5.5978      0.00000
     91       6.3463      0.00000
     92       6.4689      0.00000
     93       6.5429      0.00000
     94       6.6449      0.00000
     95       6.6895      0.00000
     96       6.7116      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4736      2.00000
      2     -59.3672      2.00000
      3     -59.2766      2.00000
      4     -59.2751      2.00000
      5     -59.1844      2.00000
      6     -59.0962      2.00000
      7     -28.3386      2.00000
      8     -28.3106      2.00000
      9     -28.2356      2.00000
     10     -28.2081      2.00000
     11     -28.2056      2.00000
     12     -28.1445      2.00000
     13     -28.1371      2.00000
     14     -28.1166      2.00000
     15     -28.1123      2.00000
     16     -28.1026      2.00000
     17     -28.0526      2.00000
     18     -28.0249      2.00000
     19     -28.0112      2.00000
     20     -28.0074      2.00000
     21     -27.9618      2.00000
     22     -27.9372      2.00000
     23     -27.9194      2.00000
     24     -27.8318      2.00000
     25     -11.5289      2.00000
     26     -11.4389      2.00000
     27     -11.4128      2.00000
     28     -11.3602      2.00000
     29     -11.3285      2.00000
     30     -11.2739      2.00000
     31     -11.2668      2.00000
     32     -11.2364      2.00000
     33     -11.1948      2.00000
     34     -11.1717      2.00000
     35     -11.1138      2.00000
     36     -11.0434      2.00000
     37      -4.3359      2.00000
     38      -4.2584      2.00000
     39      -4.1704      2.00000
     40      -4.0778      2.00000
     41      -4.0528      2.00000
     42      -3.9384      2.00000
     43      -3.8087      2.00000
     44      -3.7530      2.00000
     45      -3.6683      2.00000
     46      -3.5723      2.00000
     47      -3.5355      2.00000
     48      -3.4317      2.00000
     49      -2.7999      2.00000
     50      -2.6772      2.00000
     51      -2.5861      2.00000
     52      -2.5040      2.00000
     53      -2.4077      2.00000
     54      -2.3886      2.00000
     55      -2.3749      2.00000
     56      -2.2851      2.00000
     57      -2.2209      2.00000
     58      -2.1646      2.00000
     59      -2.1101      2.00000
     60      -2.0732      2.00000
     61      -2.0486      2.00000
     62      -2.0485      2.00000
     63      -1.9778      2.00000
     64      -1.9346      2.00000
     65      -1.8705      2.00000
     66      -1.8048      2.00000
     67      -1.2675      2.00000
     68      -1.1200      2.00000
     69      -1.0161      2.00000
     70      -1.0143      2.00000
     71      -0.9143      2.00000
     72      -0.7792      2.00000
     73       2.4679      2.00000
     74       2.5740      2.00000
     75       2.6674      2.00000
     76       2.6973      2.00000
     77       2.7600      2.00000
     78       2.8755      2.00000
     79       4.7433      0.00000
     80       4.8373      0.00000
     81       4.9267      0.00000
     82       4.9682      0.00000
     83       5.0470      0.00000
     84       5.1795      0.00000
     85       5.2344      0.00000
     86       5.2419      0.00000
     87       5.3105      0.00000
     88       5.3998      0.00000
     89       5.4796      0.00000
     90       5.6176      0.00000
     91       6.0637      0.00000
     92       6.1543      0.00000
     93       6.2746      0.00000
     94       6.3689      0.00000
     95       6.3840      0.00000
     96       6.5042      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4734      2.00000
      2     -59.3669      2.00000
      3     -59.2763      2.00000
      4     -59.2749      2.00000
      5     -59.1842      2.00000
      6     -59.0960      2.00000
      7     -28.3370      2.00000
      8     -28.3129      2.00000
      9     -28.2340      2.00000
     10     -28.2106      2.00000
     11     -28.2104      2.00000
     12     -28.1429      2.00000
     13     -28.1355      2.00000
     14     -28.1190      2.00000
     15     -28.1146      2.00000
     16     -28.1075      2.00000
     17     -28.0510      2.00000
     18     -28.0272      2.00000
     19     -28.0162      2.00000
     20     -28.0123      2.00000
     21     -27.9602      2.00000
     22     -27.9396      2.00000
     23     -27.9244      2.00000
     24     -27.8368      2.00000
     25     -11.4696      2.00000
     26     -11.3894      2.00000
     27     -11.3715      2.00000
     28     -11.3286      2.00000
     29     -11.2800      2.00000
     30     -11.2336      2.00000
     31     -11.2216      2.00000
     32     -11.1889      2.00000
     33     -11.1666      2.00000
     34     -11.1417      2.00000
     35     -11.0775      2.00000
     36     -11.0165      2.00000
     37      -4.3995      2.00000
     38      -4.3147      2.00000
     39      -4.2277      2.00000
     40      -4.1346      2.00000
     41      -4.1102      2.00000
     42      -3.9920      2.00000
     43      -3.8759      2.00000
     44      -3.8181      2.00000
     45      -3.7310      2.00000
     46      -3.6347      2.00000
     47      -3.6064      2.00000
     48      -3.4963      2.00000
     49      -2.7741      2.00000
     50      -2.6254      2.00000
     51      -2.5683      2.00000
     52      -2.5098      2.00000
     53      -2.4723      2.00000
     54      -2.3874      2.00000
     55      -2.3856      2.00000
     56      -2.3281      2.00000
     57      -2.3060      2.00000
     58      -2.2155      2.00000
     59      -2.1901      2.00000
     60      -2.1190      2.00000
     61      -2.0972      2.00000
     62      -2.0715      2.00000
     63      -1.9908      2.00000
     64      -1.9669      2.00000
     65      -1.8896      2.00000
     66      -1.8336      2.00000
     67      -1.2947      2.00000
     68      -1.1480      2.00000
     69      -1.0497      2.00000
     70      -1.0406      2.00000
     71      -0.9505      2.00000
     72      -0.8250      2.00000
     73       2.5216      2.00000
     74       2.6333      2.00000
     75       2.7279      2.00000
     76       2.7609      2.00000
     77       2.8222      2.00000
     78       2.9461      2.00000
     79       4.7833      0.00000
     80       4.8928      0.00000
     81       4.9691      0.00000
     82       5.0704      0.00000
     83       5.2148      0.00000
     84       5.2824      0.00000
     85       5.3012      0.00000
     86       5.3602      0.00000
     87       5.4530      0.00000
     88       5.4893      0.00000
     89       5.5702      0.00000
     90       5.6382      0.00000
     91       5.8497      0.00000
     92       5.9087      0.00000
     93       6.0638      0.00000
     94       6.1569      0.00000
     95       6.2050      0.00000
     96       6.3212      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4736      2.00000
      2     -59.3671      2.00000
      3     -59.2765      2.00000
      4     -59.2750      2.00000
      5     -59.1844      2.00000
      6     -59.0961      2.00000
      7     -28.3382      2.00000
      8     -28.3024      2.00000
      9     -28.2353      2.00000
     10     -28.2155      2.00000
     11     -28.1999      2.00000
     12     -28.1442      2.00000
     13     -28.1367      2.00000
     14     -28.1125      2.00000
     15     -28.1085      2.00000
     16     -28.1041      2.00000
     17     -28.0522      2.00000
     18     -28.0211      2.00000
     19     -28.0173      2.00000
     20     -28.0167      2.00000
     21     -27.9614      2.00000
     22     -27.9293      2.00000
     23     -27.9291      2.00000
     24     -27.8417      2.00000
     25     -11.5212      2.00000
     26     -11.4311      2.00000
     27     -11.4061      2.00000
     28     -11.3534      2.00000
     29     -11.3212      2.00000
     30     -11.2658      2.00000
     31     -11.2599      2.00000
     32     -11.2292      2.00000
     33     -11.1889      2.00000
     34     -11.1652      2.00000
     35     -11.1061      2.00000
     36     -11.0374      2.00000
     37      -4.1756      2.00000
     38      -4.1120      2.00000
     39      -4.0249      2.00000
     40      -3.9322      2.00000
     41      -3.9023      2.00000
     42      -3.8016      2.00000
     43      -3.7292      2.00000
     44      -3.6897      2.00000
     45      -3.6063      2.00000
     46      -3.5101      2.00000
     47      -3.4740      2.00000
     48      -3.3841      2.00000
     49      -2.8715      2.00000
     50      -2.7869      2.00000
     51      -2.6828      2.00000
     52      -2.6583      2.00000
     53      -2.5533      2.00000
     54      -2.5210      2.00000
     55      -2.4913      2.00000
     56      -2.3999      2.00000
     57      -2.3548      2.00000
     58      -2.2925      2.00000
     59      -2.2201      2.00000
     60      -2.2089      2.00000
     61      -2.1951      2.00000
     62      -2.1614      2.00000
     63      -2.0920      2.00000
     64      -2.0218      2.00000
     65      -1.9833      2.00000
     66      -1.9485      2.00000
     67      -1.2559      2.00000
     68      -1.1211      2.00000
     69      -1.0187      2.00000
     70      -1.0108      2.00000
     71      -0.9190      2.00000
     72      -0.7844      2.00000
     73       2.5933      2.00000
     74       2.6929      2.00000
     75       2.7849      2.00000
     76       2.8133      2.00000
     77       2.8767      2.00000
     78       2.9828      2.00000
     79       4.6587      0.00000
     80       4.7160      0.00000
     81       4.8291      0.00000
     82       4.8517      0.00000
     83       4.9431      0.00000
     84       5.0707      0.00000
     85       5.1033      0.00000
     86       5.1542      0.00000
     87       5.2039      0.00000
     88       5.2810      0.00000
     89       5.3595      0.00000
     90       5.5127      0.00000
     91       6.1123      0.00000
     92       6.2691      0.00000
     93       6.3599      0.00000
     94       6.3832      0.00000
     95       6.4745      0.00000
     96       6.5426      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4732      2.00000
      2     -59.3667      2.00000
      3     -59.2761      2.00000
      4     -59.2747      2.00000
      5     -59.1840      2.00000
      6     -59.0958      2.00000
      7     -28.3356      2.00000
      8     -28.2986      2.00000
      9     -28.2326      2.00000
     10     -28.2314      2.00000
     11     -28.1961      2.00000
     12     -28.1415      2.00000
     13     -28.1341      2.00000
     14     -28.1284      2.00000
     15     -28.1046      2.00000
     16     -28.1003      2.00000
     17     -28.0496      2.00000
     18     -28.0371      2.00000
     19     -28.0332      2.00000
     20     -28.0129      2.00000
     21     -27.9588      2.00000
     22     -27.9453      2.00000
     23     -27.9252      2.00000
     24     -27.8577      2.00000
     25     -11.4253      2.00000
     26     -11.3558      2.00000
     27     -11.3357      2.00000
     28     -11.3023      2.00000
     29     -11.2408      2.00000
     30     -11.2073      2.00000
     31     -11.1813      2.00000
     32     -11.1498      2.00000
     33     -11.1421      2.00000
     34     -11.1160      2.00000
     35     -11.0473      2.00000
     36     -10.9910      2.00000
     37      -4.1498      2.00000
     38      -4.0769      2.00000
     39      -3.9949      2.00000
     40      -3.9037      2.00000
     41      -3.8647      2.00000
     42      -3.7833      2.00000
     43      -3.7703      2.00000
     44      -3.7517      2.00000
     45      -3.6579      2.00000
     46      -3.5618      2.00000
     47      -3.5492      2.00000
     48      -3.4532      2.00000
     49      -3.0002      2.00000
     50      -2.9687      2.00000
     51      -2.8847      2.00000
     52      -2.7958      2.00000
     53      -2.7082      2.00000
     54      -2.6988      2.00000
     55      -2.6627      2.00000
     56      -2.5961      2.00000
     57      -2.4942      2.00000
     58      -2.4253      2.00000
     59      -2.3788      2.00000
     60      -2.3002      2.00000
     61      -2.2378      2.00000
     62      -2.1933      2.00000
     63      -2.1540      2.00000
     64      -2.0992      2.00000
     65      -2.0152      2.00000
     66      -1.9570      2.00000
     67      -1.2831      2.00000
     68      -1.1646      2.00000
     69      -1.0722      2.00000
     70      -1.0485      2.00000
     71      -0.9781      2.00000
     72      -0.8596      2.00000
     73       2.7795      2.00000
     74       2.8846      2.00000
     75       2.9774      2.00000
     76       3.0105      2.00000
     77       3.0699      2.00000
     78       3.1865      2.00000
     79       4.6787      0.00000
     80       4.7338      0.00000
     81       4.8125      0.00000
     82       4.9075      0.00000
     83       5.0676      0.00000
     84       5.0678      0.00000
     85       5.1126      0.00000
     86       5.1492      0.00000
     87       5.2467      0.00000
     88       5.2507      0.00000
     89       5.3734      0.00000
     90       5.3990      0.00000
     91       5.7916      0.00000
     92       5.9993      0.00000
     93       6.0830      0.00000
     94       6.2165      0.00000
     95       6.2956      0.00000
     96       6.3467      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4730      2.00000
      2     -59.3666      2.00000
      3     -59.2760      2.00000
      4     -59.2745      2.00000
      5     -59.1838      2.00000
      6     -59.0956      2.00000
      7     -28.3345      2.00000
      8     -28.2896      2.00000
      9     -28.2452      2.00000
     10     -28.2316      2.00000
     11     -28.1872      2.00000
     12     -28.1421      2.00000
     13     -28.1404      2.00000
     14     -28.1331      2.00000
     15     -28.0957      2.00000
     16     -28.0913      2.00000
     17     -28.0508      2.00000
     18     -28.0485      2.00000
     19     -28.0469      2.00000
     20     -28.0040      2.00000
     21     -27.9590      2.00000
     22     -27.9577      2.00000
     23     -27.9164      2.00000
     24     -27.8714      2.00000
     25     -11.3869      2.00000
     26     -11.3310      2.00000
     27     -11.3107      2.00000
     28     -11.2772      2.00000
     29     -11.2135      2.00000
     30     -11.1830      2.00000
     31     -11.1490      2.00000
     32     -11.1233      2.00000
     33     -11.1221      2.00000
     34     -11.0924      2.00000
     35     -11.0276      2.00000
     36     -10.9698      2.00000
     37      -3.9810      2.00000
     38      -3.9688      2.00000
     39      -3.8784      2.00000
     40      -3.7847      2.00000
     41      -3.7409      2.00000
     42      -3.7221      2.00000
     43      -3.7141      2.00000
     44      -3.6655      2.00000
     45      -3.6237      2.00000
     46      -3.5479      2.00000
     47      -3.5096      2.00000
     48      -3.4641      2.00000
     49      -3.2254      2.00000
     50      -3.2151      2.00000
     51      -3.1283      2.00000
     52      -3.0261      2.00000
     53      -2.9741      2.00000
     54      -2.9094      2.00000
     55      -2.7851      2.00000
     56      -2.6819      2.00000
     57      -2.5917      2.00000
     58      -2.5107      2.00000
     59      -2.3902      2.00000
     60      -2.3857      2.00000
     61      -2.2303      2.00000
     62      -2.2263      2.00000
     63      -2.2057      2.00000
     64      -2.1179      2.00000
     65      -2.0292      2.00000
     66      -1.9642      2.00000
     67      -1.2814      2.00000
     68      -1.1816      2.00000
     69      -1.0918      2.00000
     70      -1.0596      2.00000
     71      -1.0001      2.00000
     72      -0.8906      2.00000
     73       2.9370      2.00000
     74       3.0348      2.00000
     75       3.1269      2.00000
     76       3.1635      2.00000
     77       3.2179      2.00000
     78       3.3320      2.00000
     79       4.6137      0.00000
     80       4.6831      0.00000
     81       4.7675      0.00000
     82       4.8625      0.00000
     83       4.9276      0.00000
     84       5.0061      0.00000
     85       5.0305      0.00000
     86       5.0981      0.00000
     87       5.1334      0.00000
     88       5.1363      0.00000
     89       5.2087      0.00000
     90       5.3038      0.00000
     91       5.8991      0.00000
     92       6.0163      0.00000
     93       6.0438      0.00000
     94       6.1938      0.00000
     95       6.2549      0.00000
     96       6.3518      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 65.812  69.435  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.435  73.261  -0.000   0.085   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.005   0.000  -0.000  22.663   0.000  -0.000
  0.081   0.085   0.000  17.005  -0.000   0.000  22.663  -0.000
  0.000   0.000  -0.000  -0.000  17.005  -0.000  -0.000  22.663
 -0.000  -0.000  22.663   0.000  -0.000  30.214   0.000  -0.000
  0.109   0.115   0.000  22.663  -0.000   0.000  30.214  -0.000
  0.000   0.000  -0.000  -0.000  22.663  -0.000  -0.000  30.214
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017  -0.000  -0.000   0.022  -0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000   0.000   0.017  -0.000   0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.857  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.252   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   0.488   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   0.488   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   9.645
--------------------------------------------------
tot         30.557  70.074  10.536 111.167
 
    CHARGE:  cpu time    0.7105: real time    0.7119
    FORLOC:  cpu time    0.0113: real time    0.0113
    FORNL :  cpu time    6.1879: real time    6.1985
    STRESS:  cpu time   18.4025: real time   18.4360
    FORCOR:  cpu time    0.0908: real time    0.0910
    FORHAR:  cpu time    0.0288: real time    0.0288
    MIXING:  cpu time    0.0054: real time    0.0054
    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)   -5.10752

 E6    (eV) :    -2.0052
 E8    (eV) :    -3.1023
 % E8        : 60.74
    FORVDW:  cpu time    0.0637: real time    0.0639

  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  204468.08733204468.08733************    -0.00000     0.00000    -0.00000
  Hartree207120.59416207120.59416************     0.00000    -0.00000     0.00000
  E(xc)    -663.64892  -663.64892  -665.31472    -0.00000     0.00000    -0.00000
  Local  ************************414558.37802    -0.00013     0.00000    -0.00000
  n-local  1360.37701  1369.25174  1381.57841   -25.96416     0.19875    -0.02338
  augment  -408.19761  -408.19745  -408.96557     0.00014     0.00000    -0.00000
  Kinetic  2334.34311  2385.00677  2319.80470   -73.44059    -0.57009    -1.94891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65074    -4.65074    -4.24285    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.17919    42.17919    45.88491     0.00000     0.00000    -0.00000
  in kB      75.79587    75.79587    82.45502     0.00000     0.00000    -0.00000
  external pressure =       78.02 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
 -----------------------------------------------------------------------------------------------
   0.125E-06 -.633E-07 0.376E+04   0.757E-07 -.422E-07 -.376E+04   0.347E-17 0.140E-16 0.812E+00   0.114E-07 -.658E-08 -.541E-01
   0.881E-07 -.944E-08 0.244E+04   0.794E-07 -.443E-07 -.244E+04   -.694E-17 0.136E-16 -.117E+01   0.868E-08 -.501E-08 0.454E-01
   -.742E-06 0.398E-06 0.225E+04   -.151E-06 0.889E-07 -.225E+04   -.217E-18 0.109E-17 0.110E+01   0.956E-08 -.552E-08 -.470E-01
   -.745E-06 0.435E-06 0.930E+03   -.154E-06 0.904E-07 -.927E+03   0.000E+00 -.280E-16 -.114E+01   0.102E-07 -.590E-08 0.481E-01
   0.857E-06 -.561E-06 0.746E+03   0.818E-07 -.458E-07 -.748E+03   -.976E-18 0.217E-17 0.108E+01   0.969E-08 -.559E-08 -.495E-01
   0.923E-06 -.554E-06 -.574E+03   0.795E-07 -.443E-07 0.577E+03   0.694E-17 -.233E-18 -.115E+01   0.102E-07 -.586E-08 0.485E-01
   0.177E-07 -.859E-07 -.757E+03   0.737E-07 -.411E-07 0.754E+03   0.130E-17 0.206E-17 0.108E+01   0.101E-07 -.582E-08 -.523E-01
   0.147E-06 -.109E-06 -.208E+04   0.792E-07 -.442E-07 0.208E+04   -.139E-16 -.141E-16 -.114E+01   0.102E-07 -.588E-08 0.490E-01
   -.738E-06 0.368E-06 -.226E+04   -.151E-06 0.886E-07 0.226E+04   0.130E-17 0.870E-18 0.108E+01   0.987E-08 -.570E-08 -.521E-01
   -.723E-06 0.418E-06 -.358E+04   -.148E-06 0.872E-07 0.358E+04   -.347E-17 -.709E-17 -.732E+00   0.147E-07 -.851E-08 0.650E-01
   0.935E-06 -.607E-06 0.220E+03   0.765E-07 -.426E-07 -.223E+03   -.104E-16 0.154E-18 0.757E+00   0.140E-07 -.807E-08 -.581E-01
   0.946E-06 -.565E-06 -.110E+04   0.757E-07 -.422E-07 0.110E+04   0.000E+00 -.162E-18 -.796E+00   0.148E-07 -.853E-08 0.571E-01
   -.285E-05 0.161E-05 0.531E+04   -.152E-06 0.849E-07 -.531E+04   0.347E-17 0.694E-17 0.294E-02   -.210E-07 0.122E-07 -.143E-01
   0.286E-05 -.167E-05 0.273E+04   0.297E-06 -.175E-06 -.273E+04   -.347E-17 0.139E-16 -.311E-01   -.205E-07 0.118E-07 0.162E-02
   -.400E-07 0.625E-08 0.148E+03   -.153E-06 0.852E-07 -.148E+03   -.104E-16 -.519E-20 -.256E-01   -.211E-07 0.122E-07 0.835E-03
   -.288E-05 0.165E-05 -.243E+04   -.153E-06 0.855E-07 0.243E+04   -.347E-17 -.570E-20 -.281E-01   -.175E-07 0.101E-07 -.766E-03
   0.289E-05 -.164E-05 -.501E+04   0.297E-06 -.174E-06 0.501E+04   0.347E-17 -.208E-16 -.339E-01   -.156E-07 0.900E-08 0.185E-01
   -.337E-07 0.164E-07 -.750E+03   -.152E-06 0.849E-07 0.750E+03   -.347E-17 -.139E-16 0.763E-02   -.266E-07 0.153E-07 -.129E-02
 -----------------------------------------------------------------------------------------------
   0.104E-05 -.969E-06 0.300E+00   0.730E-13 -.272E-12 -.159E-11   -.368E-16 -.294E-16 -.315E+00   0.109E-07 -.630E-08 0.475E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.943879
      0.00000      0.00000      8.78745         0.000000      0.000000      1.750686
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.719822
      1.76964      1.02170     15.67418         0.000000      0.000000      1.749608
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.741491
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.736192
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.743277
      0.00000      0.00000     29.50328        -0.000000      0.000000      1.745475
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.766109
      1.76964      1.02170     36.41728         0.000000      0.000000      2.017188
     -0.00000      2.04340     57.66285        -0.000000     -0.000000     -2.030703
     -0.00000      2.04340     61.32253         0.000000      0.000000      1.976609
      1.76964      1.02170      6.96105         0.000000     -0.000000     -0.042294
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001604
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000827
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.008680
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.041483
      0.00000      0.00000     59.49002        -0.000000      0.000000      0.061203
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.010452


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54525486 eV

  energy  without entropy=     -107.54525486  energy(sigma->0) =     -107.54525486
 


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


    POTLOK:  cpu time    0.3023: real time    0.3028


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


     LOOP+:  cpu time  682.0582: real time  683.4526
    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   9.645
--------------------------------------------------
tot         30.557  70.074  10.536 111.167
 

 total amount of memory used by VASP MPI-rank0   112994. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4665. 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):      692.508
                            User time (sec):      664.621
                          System time (sec):       27.888
                         Elapsed time (sec):      694.329
  
                   Maximum memory used (kb):      237100.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87784
                          Major page faults:            0
                 Voluntary context switches:          715
