 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  00:41:05
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.195     5.470    0.12E-04    0.19E-05    0.78E-08
   0      9    10.195     5.281    0.47E-04    0.29E-04    0.60E-07
   1      9    10.195     3.359    0.37E-04    0.30E-04    0.58E-07
   1      9    10.195     5.307    0.22E-03    0.98E-04    0.21E-06
   2      9    10.195     9.057    0.12E-03    0.41E-04    0.13E-06
   2      9    10.195     6.147    0.11E-03    0.44E-04    0.12E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_sv 10Jan2008 GW suitable   :
 energy of atom  2       EATOM=-1349.7602
 kinetic energy error for atom=    0.0157 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_eq              
  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  0.483-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.527-  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  0.505-  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_eq              

 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  0.48259089
   0.33333333  0.66666667  0.52711938
   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  0.50482265
 
 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 39.66285025
  -0.00000000  2.04339972 43.32252757
   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 41.49001938
 


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


 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   :       9910.17 KBytes
  max/ min on nodes  :       2517.73       2434.66


 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   113002. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4673. 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    0.0024: real time    0.0024


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


    POTLOK:  cpu time    0.1118: real time    0.1121
    SETDIJ:  cpu time    0.4038: real time    0.4222
     EDDAV:  cpu time   27.4233: real time   27.4811
       DOS:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   27.9407: real time   28.0172

 eigenvalue-minimisations  :  8616
 total energy-change (2. order) : 0.1226143E+04  (-0.6641766E+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  =    338011.57804841
  -Hartree energ DENC   =   -348505.78522498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00098430
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01233979
  eigenvalues    EBANDS =      -875.46999247
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1226.14279756 eV

  energy without entropy =     1226.15513734  energy(sigma->0) =     1226.14896745


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




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


     EDDAV:  cpu time   27.7661: real time   27.8240
       DOS:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   27.7676: real time   27.8255

 eigenvalue-minimisations  :  9096
 total energy-change (2. order) :-0.1224519E+04  (-0.1194321E+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  =    338011.57804841
  -Hartree energ DENC   =   -348505.78522498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00098430
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00192327
  eigenvalues    EBANDS =     -2099.99990789
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.62329865 eV

  energy without entropy =        1.62522192  energy(sigma->0) =        1.62426028


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




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


     EDDAV:  cpu time   26.1706: real time   26.2242
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   26.1714: real time   26.2250

 eigenvalue-minimisations  :  8344
 total energy-change (2. order) :-0.1043789E+03  (-0.1034878E+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  =    338011.57804841
  -Hartree energ DENC   =   -348505.78522498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00098430
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2204.38070543
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.75557562 eV

  energy without entropy =     -102.75557562  energy(sigma->0) =     -102.75557562


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




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


     EDDAV:  cpu time   29.1612: real time   29.2229
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   29.1621: real time   29.2237

 eigenvalue-minimisations  :  9600
 total energy-change (2. order) :-0.4427250E+01  (-0.4407851E+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  =    338011.57804841
  -Hartree energ DENC   =   -348505.78522498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00098430
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.80795497
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.18282516 eV

  energy without entropy =     -107.18282516  energy(sigma->0) =     -107.18282516


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




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


     EDDAV:  cpu time   29.6592: real time   29.7215
       DOS:  cpu time    0.0007: real time    0.0006
    CHARGE:  cpu time    0.7015: real time    0.7028
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   30.3646: real time   30.4282

 eigenvalue-minimisations  :  9888
 total energy-change (2. order) :-0.1267110E+00  (-0.1265025E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8289257 magnetization 

 Broyden mixing:
  rms(total) = 0.23419E+01    rms(broyden)= 0.23419E+01
  rms(prec ) = 0.23459E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348505.78522498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00098430
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.93466592
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.30953612 eV

  energy without entropy =     -107.30953612  energy(sigma->0) =     -107.30953612


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




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


    POTLOK:  cpu time    0.0915: real time    0.0917
    SETDIJ:  cpu time    0.2126: real time    0.2128
     EDDAV:  cpu time   25.4574: real time   25.5111
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.6374: real time    0.6386
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   26.4029: real time   26.4582

 eigenvalue-minimisations  :  8352
 total energy-change (2. order) : 0.1823985E+01  (-0.1091802E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7716454 magnetization 

 Broyden mixing:
  rms(total) = 0.18808E+01    rms(broyden)= 0.18808E+01
  rms(prec ) = 0.18839E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4817
  4.4817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348541.49799201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.62437506
  PAW double counting   =      9724.38184774    -9268.29841690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2169.98291349
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.48555152 eV

  energy without entropy =     -105.48555152  energy(sigma->0) =     -105.48555152


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




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


    POTLOK:  cpu time    0.0923: real time    0.0926
    SETDIJ:  cpu time    0.2301: real time    0.2304
     EDDAV:  cpu time   24.7585: real time   24.8110
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    0.7310: real time    0.7324
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   25.8203: real time   25.8747

 eigenvalue-minimisations  :  8024
 total energy-change (2. order) : 0.2914873E+01  (-0.1166984E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4586256 magnetization 

 Broyden mixing:
  rms(total) = 0.71508E+00    rms(broyden)= 0.71508E+00
  rms(prec ) = 0.71659E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.0067
  1.3730  6.6405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348626.56415995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.28704557
  PAW double counting   =     10775.22266112   -10323.11944656
  entropy T*S    EENTRO =        -0.00000928
  eigenvalues    EBANDS =     -2076.68431751
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.57067852 eV

  energy without entropy =     -102.57066924  energy(sigma->0) =     -102.57067388


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




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


    POTLOK:  cpu time    0.0969: real time    0.0972
    SETDIJ:  cpu time    0.2229: real time    0.2232
     EDDAV:  cpu time   26.6205: real time   26.6753
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.6896: real time    0.6909
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   27.6343: real time   27.6910

 eigenvalue-minimisations  :  8808
 total energy-change (2. order) : 0.7538281E-02  (-0.3359933E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2161993 magnetization 

 Broyden mixing:
  rms(total) = 0.49005E+00    rms(broyden)= 0.49005E+00
  rms(prec ) = 0.49136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5239
  8.1042  1.2337  1.2337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348608.48915892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.69785831
  PAW double counting   =     11445.43799760   -10995.15528233
  entropy T*S    EENTRO =        -0.00029495
  eigenvalues    EBANDS =     -2092.34180803
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.56314024 eV

  energy without entropy =     -102.56284529  energy(sigma->0) =     -102.56299276


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




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


    POTLOK:  cpu time    0.0809: real time    0.0810
    SETDIJ:  cpu time    0.2257: real time    0.2259
     EDDAV:  cpu time   28.8448: real time   28.9037
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.7669: real time    0.7682
    MIXING:  cpu time    0.0029: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time   29.9255: real time   29.9862

 eigenvalue-minimisations  :  9744
 total energy-change (2. order) :-0.1381533E+00  (-0.3970940E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1028192 magnetization 

 Broyden mixing:
  rms(total) = 0.36470E+00    rms(broyden)= 0.36470E+00
  rms(prec ) = 0.36648E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4780
  9.0472  1.0335  1.9157  1.9157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348603.10219953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.55559151
  PAW double counting   =     11868.41051492   -11418.73508897
  entropy T*S    EENTRO =        -0.00003318
  eigenvalues    EBANDS =     -2097.11762638
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.70129355 eV

  energy without entropy =     -102.70126037  energy(sigma->0) =     -102.70127696


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




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


    POTLOK:  cpu time    0.0876: real time    0.0878
    SETDIJ:  cpu time    0.2264: real time    0.2267
     EDDAV:  cpu time   25.0660: real time   25.1168
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7233: real time    0.7247
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   26.1080: real time   26.1607

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) : 0.1858909E+00  (-0.1678980E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1435060 magnetization 

 Broyden mixing:
  rms(total) = 0.23969E+00    rms(broyden)= 0.23969E+00
  rms(prec ) = 0.24104E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6125
 10.0561  4.0636  2.0097  0.9665  0.9665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348589.88313002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.82102643
  PAW double counting   =     12210.05092011   -11759.84530657
  entropy T*S    EENTRO =        -0.00016046
  eigenvalues    EBANDS =     -2110.94630025
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.51540268 eV

  energy without entropy =     -102.51524222  energy(sigma->0) =     -102.51532245


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




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


    POTLOK:  cpu time    0.0878: real time    0.0879
    SETDIJ:  cpu time    0.2140: real time    0.2142
     EDDAV:  cpu time   24.8700: real time   24.9208
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7846: real time    0.7865
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   25.9631: real time   26.0161

 eigenvalue-minimisations  :  8072
 total energy-change (2. order) : 0.1903124E+00  (-0.5812669E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2975339 magnetization 

 Broyden mixing:
  rms(total) = 0.12366E+00    rms(broyden)= 0.12366E+00
  rms(prec ) = 0.12383E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.2682
  9.8155  4.4954  2.3817  1.0159  1.0159  0.8847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348582.12140627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.34237273
  PAW double counting   =     12516.56827989   -12065.17511983
  entropy T*S    EENTRO =        -0.00001176
  eigenvalues    EBANDS =     -2120.22675317
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.32509032 eV

  energy without entropy =     -102.32507856  energy(sigma->0) =     -102.32508444


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




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


    POTLOK:  cpu time    0.1012: real time    0.1013
    SETDIJ:  cpu time    0.4730: real time    0.4735
     EDDAV:  cpu time   27.4216: real time   27.4833
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.6686: real time    0.6700
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   28.6694: real time   28.7332

 eigenvalue-minimisations  :  9104
 total energy-change (2. order) :-0.6772419E-03  (-0.1262697E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3507857 magnetization 

 Broyden mixing:
  rms(total) = 0.51273E-01    rms(broyden)= 0.51273E-01
  rms(prec ) = 0.51699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9192
  9.2961  4.7010  2.1690  1.2464  1.2464  0.9515  0.8242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348586.08501873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.46726394
  PAW double counting   =     12525.79973697   -12074.12293113
  entropy T*S    EENTRO =        -0.00001205
  eigenvalues    EBANDS =     -2116.67235464
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.32576756 eV

  energy without entropy =     -102.32575551  energy(sigma->0) =     -102.32576153


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




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


    POTLOK:  cpu time    0.0904: real time    0.0906
    SETDIJ:  cpu time    0.2190: real time    0.2194
     EDDAV:  cpu time   25.5761: real time   25.6311
       DOS:  cpu time    0.0013: real time    0.0012
    CHARGE:  cpu time    0.7195: real time    0.7209
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   26.6100: real time   26.6671

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) : 0.6937803E-02  (-0.1791173E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3445528 magnetization 

 Broyden mixing:
  rms(total) = 0.48653E-01    rms(broyden)= 0.48653E-01
  rms(prec ) = 0.48707E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9032
  9.0132  4.1251  4.1251  1.6534  1.6534  0.8443  0.9057  0.9057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348580.68133208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.45174023
  PAW double counting   =     12469.11075906   -12017.42451073
  entropy T*S    EENTRO =        -0.00000261
  eigenvalues    EBANDS =     -2122.06303171
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31882976 eV

  energy without entropy =     -102.31882714  energy(sigma->0) =     -102.31882845


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




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


    POTLOK:  cpu time    0.0858: real time    0.0859
    SETDIJ:  cpu time    0.2305: real time    0.2309
     EDDAV:  cpu time   26.9688: real time   27.0253
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7142: real time    0.7155
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   28.0038: real time   28.0620

 eigenvalue-minimisations  :  9080
 total energy-change (2. order) : 0.3759818E-03  (-0.5461921E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3258205 magnetization 

 Broyden mixing:
  rms(total) = 0.27406E-01    rms(broyden)= 0.27406E-01
  rms(prec ) = 0.27425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1025
  9.6623  6.6009  4.6042  1.7131  1.3714  1.1135  1.1135  0.8716  0.8716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.10551027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.44092859
  PAW double counting   =     12459.02516932   -12007.39059245
  entropy T*S    EENTRO =        -0.00000124
  eigenvalues    EBANDS =     -2121.57599580
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31845377 eV

  energy without entropy =     -102.31845253  energy(sigma->0) =     -102.31845315


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




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


    POTLOK:  cpu time    0.0794: real time    0.0796
    SETDIJ:  cpu time    0.2056: real time    0.2059
     EDDAV:  cpu time   25.3457: real time   25.3998
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7552: real time    0.7567
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   26.3914: real time   26.4474

 eigenvalue-minimisations  :  8184
 total energy-change (2. order) :-0.9106519E-04  (-0.1574940E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3291266 magnetization 

 Broyden mixing:
  rms(total) = 0.14228E-01    rms(broyden)= 0.14228E-01
  rms(prec ) = 0.14239E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1415
  9.8861  8.0259  4.8209  1.9467  1.4749  1.4749  1.1270  0.9102  0.9102  0.8384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.90274506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.49535947
  PAW double counting   =     12514.30947994   -12062.61137057
  entropy T*S    EENTRO =        -0.00000063
  eigenvalues    EBANDS =     -2120.89681607
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31854484 eV

  energy without entropy =     -102.31854421  energy(sigma->0) =     -102.31854453


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




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


    POTLOK:  cpu time    0.0794: real time    0.0815
    SETDIJ:  cpu time    0.2197: real time    0.2200
     EDDAV:  cpu time   26.9275: real time   26.9873
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    1.0326: real time    1.0344
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   28.2704: real time   28.3345

 eigenvalue-minimisations  :  8816
 total energy-change (2. order) :-0.8442612E-05  (-0.3462378E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3242671 magnetization 

 Broyden mixing:
  rms(total) = 0.21985E-01    rms(broyden)= 0.21985E-01
  rms(prec ) = 0.21992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8711
  9.8880  8.0202  4.8220  1.9540  1.4891  1.4891  1.1324  0.9088  0.9088  0.8395
  0.1300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.97239477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.49358449
  PAW double counting   =     12519.14409267   -12067.46982407
  entropy T*S    EENTRO =        -0.00000058
  eigenvalues    EBANDS =     -2120.80155911
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31855328 eV

  energy without entropy =     -102.31855270  energy(sigma->0) =     -102.31855299


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




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


    POTLOK:  cpu time    0.1113: real time    0.1115
    SETDIJ:  cpu time    0.5790: real time    0.5798
     EDDAV:  cpu time   24.3377: real time   24.3898
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6950: real time    0.6964
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   25.7292: real time   25.7836

 eigenvalue-minimisations  :  7784
 total energy-change (2. order) : 0.4979986E-05  (-0.2830574E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3238408 magnetization 

 Broyden mixing:
  rms(total) = 0.21507E-01    rms(broyden)= 0.21507E-01
  rms(prec ) = 0.21514E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6980
  9.8784  8.0524  4.8111  1.9961  1.5309  1.5309  1.1103  0.9089  0.9089  0.8385
  0.4049  0.4049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.96001971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.49334438
  PAW double counting   =     12519.24378284   -12067.56978039
  entropy T*S    EENTRO =        -0.00000059
  eigenvalues    EBANDS =     -2120.81342291
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31854830 eV

  energy without entropy =     -102.31854771  energy(sigma->0) =     -102.31854801


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




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


    POTLOK:  cpu time    0.0972: real time    0.0973
    SETDIJ:  cpu time    0.2175: real time    0.2178
     EDDAV:  cpu time   23.7626: real time   23.8147
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7146: real time    0.7161
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   24.7984: real time   24.8523

 eigenvalue-minimisations  :  7576
 total energy-change (2. order) : 0.6386979E-05  (-0.2789397E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3240527 magnetization 

 Broyden mixing:
  rms(total) = 0.20271E-01    rms(broyden)= 0.20271E-01
  rms(prec ) = 0.20278E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9176
  9.5913  8.2531  5.0618  4.4686  1.9327  1.9327  1.1842  1.1842  1.1798  0.9113
  0.9113  0.8373  0.4810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.85190004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.49318561
  PAW double counting   =     12519.31460837   -12067.64025398
  entropy T*S    EENTRO =        -0.00000059
  eigenvalues    EBANDS =     -2120.92172936
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31854192 eV

  energy without entropy =     -102.31854132  energy(sigma->0) =     -102.31854162


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




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


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.2163: real time    0.2166
     EDDAV:  cpu time   24.9526: real time   25.0096
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7246: real time    0.7262
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   25.9968: real time   26.0559

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.7634552E-04  (-0.1877641E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3263113 magnetization 

 Broyden mixing:
  rms(total) = 0.11963E-01    rms(broyden)= 0.11963E-01
  rms(prec ) = 0.11963E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8973
  9.1198  9.1198  5.4038  5.4038  1.9885  1.9885  1.3220  1.3220  1.0638  0.9293
  0.9293  0.8298  0.5709  0.5709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.50205441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.48954452
  PAW double counting   =     12520.21541645   -12068.54512771
  entropy T*S    EENTRO =        -0.00000079
  eigenvalues    EBANDS =     -2121.26379172
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31846557 eV

  energy without entropy =     -102.31846478  energy(sigma->0) =     -102.31846518


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




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


    POTLOK:  cpu time    0.0949: real time    0.0951
    SETDIJ:  cpu time    0.2170: real time    0.2172
     EDDAV:  cpu time   25.5480: real time   25.6047
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7301: real time    0.7317
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.5968: real time   26.6556

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) :-0.8767498E-05  (-0.9461390E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3287531 magnetization 

 Broyden mixing:
  rms(total) = 0.69187E-02    rms(broyden)= 0.69187E-02
  rms(prec ) = 0.69204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8090
  9.9118  8.8839  5.3077  5.3077  1.9258  1.8881  1.8881  1.2206  1.0367  0.9365
  0.9365  0.8311  0.7786  0.7786  0.5039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.32731840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.49109973
  PAW double counting   =     12520.56885471   -12068.89418225
  entropy T*S    EENTRO =        -0.00000083
  eigenvalues    EBANDS =     -2121.44447537
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31847434 eV

  energy without entropy =     -102.31847350  energy(sigma->0) =     -102.31847392


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




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


    POTLOK:  cpu time    0.1023: real time    0.1027
    SETDIJ:  cpu time    0.2796: real time    0.2799
     EDDAV:  cpu time   23.6412: real time   23.6937
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   24.0241: real time   24.0774

 eigenvalue-minimisations  :  7480
 total energy-change (2. order) : 0.6508944E-06  (-0.9413578E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3287531 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    338011.57804841
  -Hartree energ DENC   =   -348581.45096475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.49122707
  PAW double counting   =     12521.21587648   -12069.54348067
  entropy T*S    EENTRO =        -0.00000088
  eigenvalues    EBANDS =     -2121.31867901
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.31847369 eV

  energy without entropy =     -102.31847281  energy(sigma->0) =     -102.31847325


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.9104       2 -94.9295       3 -94.8515       4 -94.8323       5 -94.7579
       6 -94.7412       7 -94.6679       8 -94.6526       9 -94.5780      10 -94.5627
      11 -94.4842      12 -94.4509      13 -68.1914      14 -68.0853      15 -67.9970
      16 -67.9066      17 -67.8165      18 -67.7351
 
 
 
 E-fermi :   3.5029     XC(G=0):  -5.4498     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.5194      2.00000
      2     -59.4154      2.00000
      3     -59.3267      2.00000
      4     -59.2366      2.00000
      5     -59.1465      2.00000
      6     -59.0634      2.00000
      7     -28.4474      2.00000
      8     -28.3475      2.00000
      9     -28.2582      2.00000
     10     -28.1683      2.00000
     11     -28.1234      2.00000
     12     -28.1234      2.00000
     13     -28.0784      2.00000
     14     -28.0224      2.00000
     15     -28.0224      2.00000
     16     -27.9905      2.00000
     17     -27.9332      2.00000
     18     -27.9332      2.00000
     19     -27.8433      2.00000
     20     -27.8433      2.00000
     21     -27.7533      2.00000
     22     -27.7533      2.00000
     23     -27.6685      2.00000
     24     -27.6685      2.00000
     25     -13.3966      2.00000
     26     -13.2692      2.00000
     27     -13.1758      2.00000
     28     -13.0872      2.00000
     29     -12.9841      2.00000
     30     -12.8248      2.00000
     31     -12.5455      2.00000
     32     -12.3860      2.00000
     33     -12.2720      2.00000
     34     -12.1689      2.00000
     35     -12.0532      2.00000
     36     -11.9015      2.00000
     37      -5.0881      2.00000
     38      -4.8687      2.00000
     39      -4.6385      2.00000
     40      -4.3499      2.00000
     41      -4.0344      2.00000
     42      -3.7118      2.00000
     43      -2.4319      2.00000
     44      -2.0173      2.00000
     45      -1.5403      2.00000
     46      -1.0344      2.00000
     47      -0.5607      2.00000
     48      -0.1649      2.00000
     49      -0.1407      2.00000
     50      -0.1407      2.00000
     51      -0.0647      2.00000
     52      -0.0647      2.00000
     53       0.0263      2.00000
     54       0.0263      2.00000
     55       0.1146      2.00000
     56       0.1146      2.00000
     57       0.2044      2.00000
     58       0.2044      2.00000
     59       0.3235      2.00000
     60       0.3235      2.00000
     61       0.4261      2.00000
     62       0.4261      2.00000
     63       0.5076      2.00000
     64       0.5076      2.00000
     65       0.5978      2.00000
     66       0.5978      2.00000
     67       0.6868      2.00000
     68       0.6868      2.00000
     69       0.7788      2.00000
     70       0.7788      2.00000
     71       0.8991      2.00000
     72       0.8991      2.00000
     73       1.9541      2.00000
     74       2.2241      2.00000
     75       2.4616      2.00000
     76       2.6902      2.00000
     77       2.8755      2.00000
     78       3.0632      2.00000
     79       4.7731      0.00000
     80       4.7731      0.00000
     81       4.8722      0.00000
     82       4.8722      0.00000
     83       4.8922      0.00000
     84       4.8922      0.00000
     85       4.9618      0.00000
     86       4.9618      0.00000
     87       5.0003      0.00000
     88       5.0004      0.00000
     89       5.0517      0.00000
     90       5.0517      0.00000
     91       5.0886      0.00000
     92       5.0891      0.00000
     93       5.1437      0.00000
     94       5.1449      0.00000
     95       5.1785      0.00000
     96       5.1824      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5191      2.00000
      2     -59.4151      2.00000
      3     -59.3264      2.00000
      4     -59.2363      2.00000
      5     -59.1462      2.00000
      6     -59.0631      2.00000
      7     -28.4454      2.00000
      8     -28.3455      2.00000
      9     -28.2562      2.00000
     10     -28.1663      2.00000
     11     -28.1317      2.00000
     12     -28.1253      2.00000
     13     -28.0763      2.00000
     14     -28.0307      2.00000
     15     -28.0243      2.00000
     16     -27.9885      2.00000
     17     -27.9415      2.00000
     18     -27.9351      2.00000
     19     -27.8516      2.00000
     20     -27.8452      2.00000
     21     -27.7615      2.00000
     22     -27.7551      2.00000
     23     -27.6767      2.00000
     24     -27.6703      2.00000
     25     -13.3572      2.00000
     26     -13.2300      2.00000
     27     -13.1367      2.00000
     28     -13.0482      2.00000
     29     -12.9453      2.00000
     30     -12.7861      2.00000
     31     -12.5215      2.00000
     32     -12.3627      2.00000
     33     -12.2495      2.00000
     34     -12.1470      2.00000
     35     -12.0318      2.00000
     36     -11.8807      2.00000
     37      -5.0387      2.00000
     38      -4.8201      2.00000
     39      -4.5914      2.00000
     40      -4.3043      2.00000
     41      -3.9894      2.00000
     42      -3.6662      2.00000
     43      -2.4325      2.00000
     44      -2.0193      2.00000
     45      -1.5477      2.00000
     46      -1.0512      2.00000
     47      -0.5922      2.00000
     48      -0.3587      2.00000
     49      -0.2800      2.00000
     50      -0.2147      2.00000
     51      -0.1882      2.00000
     52      -0.1412      2.00000
     53      -0.1010      2.00000
     54      -0.0625      2.00000
     55      -0.0111      2.00000
     56       0.0274      2.00000
     57       0.1095      2.00000
     58       0.1157      2.00000
     59       0.2057      2.00000
     60       0.2641      2.00000
     61       0.3259      2.00000
     62       0.3434      2.00000
     63       0.3504      2.00000
     64       0.4276      2.00000
     65       0.4402      2.00000
     66       0.5174      2.00000
     67       0.5290      2.00000
     68       0.6066      2.00000
     69       0.6206      2.00000
     70       0.6993      2.00000
     71       0.7406      2.00000
     72       0.8196      2.00000
     73       1.9805      2.00000
     74       2.2426      2.00000
     75       2.4666      2.00000
     76       2.6789      2.00000
     77       2.8531      2.00000
     78       3.0354      2.00000
     79       4.6529      0.00000
     80       4.7598      0.00000
     81       4.7758      0.00000
     82       4.8575      0.00000
     83       4.8657      0.00000
     84       4.8751      0.00000
     85       4.9545      0.00000
     86       4.9552      0.00000
     87       4.9682      0.00000
     88       4.9849      0.00000
     89       5.0429      0.00000
     90       5.0464      0.00000
     91       5.0582      0.00000
     92       5.0865      0.00000
     93       5.1134      0.00000
     94       5.1406      0.00000
     95       5.1530      0.00000
     96       5.1775      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5182      2.00000
      2     -59.4142      2.00000
      3     -59.3256      2.00000
      4     -59.2354      2.00000
      5     -59.1453      2.00000
      6     -59.0623      2.00000
      7     -28.4394      2.00000
      8     -28.3395      2.00000
      9     -28.2502      2.00000
     10     -28.1602      2.00000
     11     -28.1549      2.00000
     12     -28.1304      2.00000
     13     -28.0703      2.00000
     14     -28.0541      2.00000
     15     -28.0294      2.00000
     16     -27.9825      2.00000
     17     -27.9648      2.00000
     18     -27.9402      2.00000
     19     -27.8749      2.00000
     20     -27.8503      2.00000
     21     -27.7849      2.00000
     22     -27.7603      2.00000
     23     -27.7000      2.00000
     24     -27.6755      2.00000
     25     -13.2413      2.00000
     26     -13.1147      2.00000
     27     -13.0217      2.00000
     28     -12.9335      2.00000
     29     -12.8312      2.00000
     30     -12.6725      2.00000
     31     -12.4507      2.00000
     32     -12.2943      2.00000
     33     -12.1833      2.00000
     34     -12.0824      2.00000
     35     -11.9687      2.00000
     36     -11.8198      2.00000
     37      -4.8940      2.00000
     38      -4.6781      2.00000
     39      -4.4541      2.00000
     40      -4.1720      2.00000
     41      -3.8596      2.00000
     42      -3.5349      2.00000
     43      -2.4380      2.00000
     44      -2.0310      2.00000
     45      -1.5786      2.00000
     46      -1.1189      2.00000
     47      -0.9166      2.00000
     48      -0.8329      2.00000
     49      -0.7429      2.00000
     50      -0.7184      2.00000
     51      -0.6521      2.00000
     52      -0.5612      2.00000
     53      -0.4396      2.00000
     54      -0.4091      2.00000
     55      -0.1527      2.00000
     56      -0.1497      2.00000
     57      -0.0622      2.00000
     58      -0.0499      2.00000
     59       0.0222      2.00000
     60       0.0419      2.00000
     61       0.1061      2.00000
     62       0.1318      2.00000
     63       0.1351      2.00000
     64       0.1970      2.00000
     65       0.2187      2.00000
     66       0.2226      2.00000
     67       0.3028      2.00000
     68       0.3262      2.00000
     69       0.3277      2.00000
     70       0.4016      2.00000
     71       0.4933      2.00000
     72       0.6089      2.00000
     73       2.0391      2.00000
     74       2.2745      2.00000
     75       2.4553      2.00000
     76       2.6135      2.00000
     77       2.7541      2.00000
     78       2.9176      2.00000
     79       4.3311      0.00000
     80       4.5036      0.00000
     81       4.6214      0.00000
     82       4.7100      0.00000
     83       4.7371      0.00000
     84       4.7893      0.00000
     85       4.8512      0.00000
     86       4.8607      0.00000
     87       4.9199      0.00000
     88       4.9435      0.00000
     89       4.9723      0.00000
     90       5.0330      0.00000
     91       5.0628      0.00000
     92       5.1288      0.00000
     93       5.1539      0.00000
     94       5.2353      0.00000
     95       5.2538      0.00000
     96       5.2804      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5169      2.00000
      2     -59.4129      2.00000
      3     -59.3242      2.00000
      4     -59.2341      2.00000
      5     -59.1440      2.00000
      6     -59.0609      2.00000
      7     -28.4303      2.00000
      8     -28.3303      2.00000
      9     -28.2410      2.00000
     10     -28.1902      2.00000
     11     -28.1511      2.00000
     12     -28.1382      2.00000
     13     -28.0895      2.00000
     14     -28.0611      2.00000
     15     -28.0372      2.00000
     16     -28.0002      2.00000
     17     -27.9734      2.00000
     18     -27.9480      2.00000
     19     -27.9103      2.00000
     20     -27.8581      2.00000
     21     -27.8203      2.00000
     22     -27.7681      2.00000
     23     -27.7353      2.00000
     24     -27.6832      2.00000
     25     -13.0556      2.00000
     26     -12.9303      2.00000
     27     -12.8380      2.00000
     28     -12.7503      2.00000
     29     -12.6492      2.00000
     30     -12.4918      2.00000
     31     -12.3368      2.00000
     32     -12.1849      2.00000
     33     -12.0777      2.00000
     34     -11.9792      2.00000
     35     -11.8681      2.00000
     36     -11.7228      2.00000
     37      -4.6659      2.00000
     38      -4.4548      2.00000
     39      -4.2397      2.00000
     40      -3.9679      2.00000
     41      -3.6620      2.00000
     42      -3.3368      2.00000
     43      -2.4653      2.00000
     44      -2.0784      2.00000
     45      -1.6981      2.00000
     46      -1.6373      2.00000
     47      -1.5445      2.00000
     48      -1.4734      2.00000
     49      -1.3804      2.00000
     50      -1.3227      2.00000
     51      -1.2664      2.00000
     52      -1.1575      2.00000
     53      -1.0781      2.00000
     54      -0.8738      2.00000
     55      -0.6765      2.00000
     56      -0.5367      2.00000
     57      -0.4239      2.00000
     58      -0.3192      2.00000
     59      -0.2290      2.00000
     60      -0.2181      2.00000
     61      -0.1271      2.00000
     62      -0.1142      2.00000
     63      -0.0774      2.00000
     64      -0.0349      2.00000
     65      -0.0237      2.00000
     66       0.0531      2.00000
     67       0.0689      2.00000
     68       0.1402      2.00000
     69       0.1585      2.00000
     70       0.2481      2.00000
     71       0.3323      2.00000
     72       0.3502      2.00000
     73       2.0644      2.00000
     74       2.2462      2.00000
     75       2.3627      2.00000
     76       2.4603      2.00000
     77       2.5670      2.00000
     78       2.6993      2.00000
     79       4.0103      0.00000
     80       4.2086      0.00000
     81       4.3525      0.00000
     82       4.4877      0.00000
     83       4.6512      0.00000
     84       4.7630      0.00000
     85       4.8407      0.00000
     86       4.8801      0.00000
     87       4.9093      0.00000
     88       4.9733      0.00000
     89       5.0590      0.00000
     90       5.0630      0.00000
     91       5.1499      0.00000
     92       5.1598      0.00000
     93       5.2334      0.00000
     94       5.2933      0.00000
     95       5.3127      0.00000
     96       5.4141      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5153      2.00000
      2     -59.4113      2.00000
      3     -59.3226      2.00000
      4     -59.2324      2.00000
      5     -59.1424      2.00000
      6     -59.0593      2.00000
      7     -28.4190      2.00000
      8     -28.3189      2.00000
      9     -28.2330      2.00000
     10     -28.2297      2.00000
     11     -28.1477      2.00000
     12     -28.1397      2.00000
     13     -28.1325      2.00000
     14     -28.0498      2.00000
     15     -28.0468      2.00000
     16     -28.0432      2.00000
     17     -27.9622      2.00000
     18     -27.9575      2.00000
     19     -27.9533      2.00000
     20     -27.8676      2.00000
     21     -27.8633      2.00000
     22     -27.7781      2.00000
     23     -27.7776      2.00000
     24     -27.6927      2.00000
     25     -12.8121      2.00000
     26     -12.6891      2.00000
     27     -12.5979      2.00000
     28     -12.5111      2.00000
     29     -12.4123      2.00000
     30     -12.2583      2.00000
     31     -12.1862      2.00000
     32     -12.0422      2.00000
     33     -11.9402      2.00000
     34     -11.8446      2.00000
     35     -11.7371      2.00000
     36     -11.5971      2.00000
     37      -4.3780      2.00000
     38      -4.1748      2.00000
     39      -3.9749      2.00000
     40      -3.7232      2.00000
     41      -3.4349      2.00000
     42      -3.1204      2.00000
     43      -2.5722      2.00000
     44      -2.4225      2.00000
     45      -2.3512      2.00000
     46      -2.2693      2.00000
     47      -2.1762      2.00000
     48      -2.1494      2.00000
     49      -2.0627      2.00000
     50      -1.9390      2.00000
     51      -1.9119      2.00000
     52      -1.7901      2.00000
     53      -1.6555      2.00000
     54      -1.4926      2.00000
     55      -1.1592      2.00000
     56      -0.9758      2.00000
     57      -0.8261      2.00000
     58      -0.6739      2.00000
     59      -0.5104      2.00000
     60      -0.4805      2.00000
     61      -0.4058      2.00000
     62      -0.3217      2.00000
     63      -0.2505      2.00000
     64      -0.2386      2.00000
     65      -0.1718      2.00000
     66      -0.1395      2.00000
     67      -0.0676      2.00000
     68      -0.0148      2.00000
     69       0.0318      2.00000
     70       0.1163      2.00000
     71       0.2096      2.00000
     72       0.3285      2.00000
     73       1.9553      2.00000
     74       2.0674      2.00000
     75       2.1584      2.00000
     76       2.2482      2.00000
     77       2.3393      2.00000
     78       2.4476      2.00000
     79       3.8822      0.00000
     80       4.0925      0.00000
     81       4.2628      0.00000
     82       4.4487      0.00000
     83       4.6540      0.00000
     84       4.8752      0.00000
     85       4.8877      0.00000
     86       4.9878      0.00000
     87       5.0024      0.00000
     88       5.0949      0.00000
     89       5.1790      0.00000
     90       5.1844      0.00000
     91       5.2802      0.00000
     92       5.2812      0.00000
     93       5.3662      0.00000
     94       5.4124      0.00000
     95       5.4555      0.00000
     96       5.5744      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5135      2.00000
      2     -59.4095      2.00000
      3     -59.3209      2.00000
      4     -59.2307      2.00000
      5     -59.1406      2.00000
      6     -59.0576      2.00000
      7     -28.4070      2.00000
      8     -28.3069      2.00000
      9     -28.2782      2.00000
     10     -28.2176      2.00000
     11     -28.1779      2.00000
     12     -28.1578      2.00000
     13     -28.1277      2.00000
     14     -28.0885      2.00000
     15     -28.0569      2.00000
     16     -28.0377      2.00000
     17     -27.9986      2.00000
     18     -27.9676      2.00000
     19     -27.9502      2.00000
     20     -27.9086      2.00000
     21     -27.8778      2.00000
     22     -27.8233      2.00000
     23     -27.7877      2.00000
     24     -27.7028      2.00000
     25     -12.5292      2.00000
     26     -12.4099      2.00000
     27     -12.3206      2.00000
     28     -12.2352      2.00000
     29     -12.1403      2.00000
     30     -12.0201      2.00000
     31     -11.9830      2.00000
     32     -11.8777      2.00000
     33     -11.7824      2.00000
     34     -11.6900      2.00000
     35     -11.5871      2.00000
     36     -11.4541      2.00000
     37      -4.0841      2.00000
     38      -3.8959      2.00000
     39      -3.7264      2.00000
     40      -3.5305      2.00000
     41      -3.3509      2.00000
     42      -3.1514      2.00000
     43      -3.1125      2.00000
     44      -3.0076      2.00000
     45      -2.9374      2.00000
     46      -2.8755      2.00000
     47      -2.8112      2.00000
     48      -2.6761      2.00000
     49      -2.5767      2.00000
     50      -2.5140      2.00000
     51      -2.4403      2.00000
     52      -2.3399      2.00000
     53      -2.2404      2.00000
     54      -2.1101      2.00000
     55      -1.4672      2.00000
     56      -1.2434      2.00000
     57      -1.0432      2.00000
     58      -0.8213      2.00000
     59      -0.7992      2.00000
     60      -0.6926      2.00000
     61      -0.6063      2.00000
     62      -0.6028      2.00000
     63      -0.5188      2.00000
     64      -0.4252      2.00000
     65      -0.3789      2.00000
     66      -0.2868      2.00000
     67      -0.2337      2.00000
     68      -0.1179      2.00000
     69      -0.0276      2.00000
     70       0.0637      2.00000
     71       0.1633      2.00000
     72       0.2933      2.00000
     73       1.7334      2.00000
     74       1.8289      2.00000
     75       1.9201      2.00000
     76       2.0094      2.00000
     77       2.0995      2.00000
     78       2.2095      2.00000
     79       4.0129      0.00000
     80       4.2170      0.00000
     81       4.3885      0.00000
     82       4.5693      0.00000
     83       4.7604      0.00000
     84       4.9718      0.00000
     85       5.0794      0.00000
     86       5.1300      0.00000
     87       5.2385      0.00000
     88       5.2825      0.00000
     89       5.3295      0.00000
     90       5.3961      0.00000
     91       5.4187      0.00000
     92       5.4875      0.00000
     93       5.5122      0.00000
     94       5.5816      0.00000
     95       5.6405      0.00000
     96       5.7074      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5119      2.00000
      2     -59.4079      2.00000
      3     -59.3193      2.00000
      4     -59.2291      2.00000
      5     -59.1390      2.00000
      6     -59.0560      2.00000
      7     -28.3958      2.00000
      8     -28.3202      2.00000
      9     -28.2955      2.00000
     10     -28.2200      2.00000
     11     -28.2063      2.00000
     12     -28.1673      2.00000
     13     -28.1306      2.00000
     14     -28.1163      2.00000
     15     -28.0664      2.00000
     16     -28.0408      2.00000
     17     -28.0264      2.00000
     18     -27.9771      2.00000
     19     -27.9508      2.00000
     20     -27.9389      2.00000
     21     -27.8872      2.00000
     22     -27.8653      2.00000
     23     -27.7972      2.00000
     24     -27.7123      2.00000
     25     -12.2334      2.00000
     26     -12.1199      2.00000
     27     -12.0336      2.00000
     28     -11.9511      2.00000
     29     -11.8684      2.00000
     30     -11.8250      2.00000
     31     -11.7346      2.00000
     32     -11.6945      2.00000
     33     -11.6184      2.00000
     34     -11.5308      2.00000
     35     -11.4340      2.00000
     36     -11.3100      2.00000
     37      -4.0467      2.00000
     38      -3.9686      2.00000
     39      -3.8896      2.00000
     40      -3.8003      2.00000
     41      -3.7047      2.00000
     42      -3.5399      2.00000
     43      -3.5144      2.00000
     44      -3.4204      2.00000
     45      -3.3304      2.00000
     46      -3.2361      2.00000
     47      -3.1763      2.00000
     48      -3.1333      2.00000
     49      -2.9528      2.00000
     50      -2.8251      2.00000
     51      -2.7512      2.00000
     52      -2.6541      2.00000
     53      -2.5450      2.00000
     54      -2.3897      2.00000
     55      -1.5777      2.00000
     56      -1.3333      2.00000
     57      -1.1129      2.00000
     58      -1.0445      2.00000
     59      -0.9364      2.00000
     60      -0.8945      2.00000
     61      -0.8495      2.00000
     62      -0.7615      2.00000
     63      -0.6985      2.00000
     64      -0.6666      2.00000
     65      -0.5269      2.00000
     66      -0.4920      2.00000
     67      -0.3042      2.00000
     68      -0.1783      2.00000
     69      -0.0855      2.00000
     70       0.0068      2.00000
     71       0.1098      2.00000
     72       0.2464      2.00000
     73       1.5432      2.00000
     74       1.6384      2.00000
     75       1.7295      2.00000
     76       1.8187      2.00000
     77       1.9087      2.00000
     78       2.0191      2.00000
     79       4.2908      0.00000
     80       4.4725      0.00000
     81       4.6184      0.00000
     82       4.7553      0.00000
     83       4.8962      0.00000
     84       5.0757      0.00000
     85       5.1525      0.00000
     86       5.3342      0.00000
     87       5.4481      0.00000
     88       5.4736      0.00000
     89       5.5464      0.00000
     90       5.5734      0.00000
     91       5.6429      0.00000
     92       5.6628      0.00000
     93       5.7516      0.00000
     94       5.7627      0.00000
     95       5.8425      0.00000
     96       5.9652      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5106      2.00000
      2     -59.4066      2.00000
      3     -59.3179      2.00000
      4     -59.2278      2.00000
      5     -59.1377      2.00000
      6     -59.0547      2.00000
      7     -28.3866      2.00000
      8     -28.3541      2.00000
      9     -28.2862      2.00000
     10     -28.2540      2.00000
     11     -28.1970      2.00000
     12     -28.1749      2.00000
     13     -28.1646      2.00000
     14     -28.1071      2.00000
     15     -28.0748      2.00000
     16     -28.0741      2.00000
     17     -28.0171      2.00000
     18     -27.9848      2.00000
     19     -27.9848      2.00000
     20     -27.9297      2.00000
     21     -27.8991      2.00000
     22     -27.8949      2.00000
     23     -27.8049      2.00000
     24     -27.7200      2.00000
     25     -11.9624      2.00000
     26     -11.8570      2.00000
     27     -11.7758      2.00000
     28     -11.7082      2.00000
     29     -11.6640      2.00000
     30     -11.6063      2.00000
     31     -11.5666      2.00000
     32     -11.5026      2.00000
     33     -11.4487      2.00000
     34     -11.3839      2.00000
     35     -11.2980      2.00000
     36     -11.1849      2.00000
     37      -4.5203      2.00000
     38      -4.4380      2.00000
     39      -4.3526      2.00000
     40      -4.2638      2.00000
     41      -4.1715      2.00000
     42      -4.0168      2.00000
     43      -3.7929      2.00000
     44      -3.7152      2.00000
     45      -3.6326      2.00000
     46      -3.5426      2.00000
     47      -3.4508      2.00000
     48      -3.2429      2.00000
     49      -3.1243      2.00000
     50      -2.9383      2.00000
     51      -2.7871      2.00000
     52      -2.6385      2.00000
     53      -2.4771      2.00000
     54      -2.2637      2.00000
     55      -1.5789      2.00000
     56      -1.3417      2.00000
     57      -1.2291      2.00000
     58      -1.1382      2.00000
     59      -1.1199      2.00000
     60      -1.0327      2.00000
     61      -0.9496      2.00000
     62      -0.9445      2.00000
     63      -0.8490      2.00000
     64      -0.7810      2.00000
     65      -0.7086      2.00000
     66      -0.5903      2.00000
     67      -0.3681      2.00000
     68      -0.2358      2.00000
     69      -0.1403      2.00000
     70      -0.0470      2.00000
     71       0.0586      2.00000
     72       0.1995      2.00000
     73       1.4404      2.00000
     74       1.5369      2.00000
     75       1.6280      2.00000
     76       1.7172      2.00000
     77       1.8075      2.00000
     78       1.9195      2.00000
     79       4.5095      0.00000
     80       4.6543      0.00000
     81       4.7625      0.00000
     82       4.8645      0.00000
     83       4.9846      0.00000
     84       5.1513      0.00000
     85       5.2087      0.00000
     86       5.3751      0.00000
     87       5.4758      0.00000
     88       5.5699      0.00000
     89       5.6718      0.00000
     90       5.7828      0.00000
     91       5.8624      0.00000
     92       5.9532      0.00000
     93       6.0397      0.00000
     94       6.1268      0.00000
     95       6.2342      0.00000
     96       6.2892      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5097      2.00000
      2     -59.4057      2.00000
      3     -59.3171      2.00000
      4     -59.2269      2.00000
      5     -59.1368      2.00000
      6     -59.0538      2.00000
      7     -28.3805      2.00000
      8     -28.3760      2.00000
      9     -28.2801      2.00000
     10     -28.2760      2.00000
     11     -28.1910      2.00000
     12     -28.1866      2.00000
     13     -28.1800      2.00000
     14     -28.1010      2.00000
     15     -28.0968      2.00000
     16     -28.0792      2.00000
     17     -28.0110      2.00000
     18     -28.0068      2.00000
     19     -27.9899      2.00000
     20     -27.9237      2.00000
     21     -27.9211      2.00000
     22     -27.9000      2.00000
     23     -27.8100      2.00000
     24     -27.7250      2.00000
     25     -11.7645      2.00000
     26     -11.6681      2.00000
     27     -11.6012      2.00000
     28     -11.5620      2.00000
     29     -11.5086      2.00000
     30     -11.4741      2.00000
     31     -11.4191      2.00000
     32     -11.3833      2.00000
     33     -11.3224      2.00000
     34     -11.2622      2.00000
     35     -11.1993      2.00000
     36     -11.0989      2.00000
     37      -4.8731      2.00000
     38      -4.7854      2.00000
     39      -4.7004      2.00000
     40      -4.6116      2.00000
     41      -4.5186      2.00000
     42      -4.3662      2.00000
     43      -4.0650      2.00000
     44      -3.9762      2.00000
     45      -3.8931      2.00000
     46      -3.8022      2.00000
     47      -3.7051      2.00000
     48      -3.5232      2.00000
     49      -2.9471      2.00000
     50      -2.7870      2.00000
     51      -2.6610      2.00000
     52      -2.5371      2.00000
     53      -2.3917      2.00000
     54      -2.1801      2.00000
     55      -1.5477      2.00000
     56      -1.3431      2.00000
     57      -1.3288      2.00000
     58      -1.2333      2.00000
     59      -1.1505      2.00000
     60      -1.1460      2.00000
     61      -1.0577      2.00000
     62      -0.9914      2.00000
     63      -0.9619      2.00000
     64      -0.8426      2.00000
     65      -0.8212      2.00000
     66      -0.6623      2.00000
     67      -0.4126      2.00000
     68      -0.2767      2.00000
     69      -0.1794      2.00000
     70      -0.0853      2.00000
     71       0.0219      2.00000
     72       0.1653      2.00000
     73       1.4152      2.00000
     74       1.5079      2.00000
     75       1.5990      2.00000
     76       1.6883      2.00000
     77       1.7786      2.00000
     78       1.8942      2.00000
     79       4.5047      0.00000
     80       4.6460      0.00000
     81       4.7547      0.00000
     82       4.8568      0.00000
     83       4.9841      0.00000
     84       5.1769      0.00000
     85       5.2478      0.00000
     86       5.4577      0.00000
     87       5.5436      0.00000
     88       5.6338      0.00000
     89       5.7295      0.00000
     90       5.8436      0.00000
     91       6.1654      0.00000
     92       6.2542      0.00000
     93       6.2728      0.00000
     94       6.3560      0.00000
     95       6.4601      0.00000
     96       6.4869      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.5094      2.00000
      2     -59.4054      2.00000
      3     -59.3168      2.00000
      4     -59.2266      2.00000
      5     -59.1365      2.00000
      6     -59.0535      2.00000
      7     -28.3837      2.00000
      8     -28.3785      2.00000
      9     -28.2837      2.00000
     10     -28.2781      2.00000
     11     -28.1942      2.00000
     12     -28.1889      2.00000
     13     -28.1818      2.00000
     14     -28.1045      2.00000
     15     -28.0989      2.00000
     16     -28.0809      2.00000
     17     -28.0144      2.00000
     18     -28.0090      2.00000
     19     -27.9917      2.00000
     20     -27.9287      2.00000
     21     -27.9216      2.00000
     22     -27.9018      2.00000
     23     -27.8117      2.00000
     24     -27.7268      2.00000
     25     -11.6900      2.00000
     26     -11.5985      2.00000
     27     -11.5465      2.00000
     28     -11.5046      2.00000
     29     -11.4638      2.00000
     30     -11.4166      2.00000
     31     -11.3733      2.00000
     32     -11.3270      2.00000
     33     -11.2824      2.00000
     34     -11.2157      2.00000
     35     -11.1604      2.00000
     36     -11.0677      2.00000
     37      -4.9975      2.00000
     38      -4.9100      2.00000
     39      -4.8249      2.00000
     40      -4.7361      2.00000
     41      -4.6432      2.00000
     42      -4.4916      2.00000
     43      -4.1640      2.00000
     44      -4.0726      2.00000
     45      -3.9887      2.00000
     46      -3.8977      2.00000
     47      -3.7994      2.00000
     48      -3.6230      2.00000
     49      -2.8684      2.00000
     50      -2.7217      2.00000
     51      -2.6064      2.00000
     52      -2.4967      2.00000
     53      -2.3636      2.00000
     54      -2.1554      2.00000
     55      -1.5307      2.00000
     56      -1.3817      2.00000
     57      -1.3210      2.00000
     58      -1.2717      2.00000
     59      -1.1843      2.00000
     60      -1.1547      2.00000
     61      -1.0960      2.00000
     62      -1.0082      2.00000
     63      -1.0001      2.00000
     64      -0.8666      2.00000
     65      -0.8592      2.00000
     66      -0.6895      2.00000
     67      -0.4285      2.00000
     68      -0.2915      2.00000
     69      -0.1935      2.00000
     70      -0.0991      2.00000
     71       0.0086      2.00000
     72       0.1528      2.00000
     73       1.4191      2.00000
     74       1.5061      2.00000
     75       1.5974      2.00000
     76       1.6867      2.00000
     77       1.7763      2.00000
     78       1.8931      2.00000
     79       4.4620      0.00000
     80       4.6136      0.00000
     81       4.7272      0.00000
     82       4.8323      0.00000
     83       4.9613      0.00000
     84       5.1812      0.00000
     85       5.2417      0.00000
     86       5.5028      0.00000
     87       5.5822      0.00000
     88       5.6750      0.00000
     89       5.7670      0.00000
     90       5.8788      0.00000
     91       6.2105      0.00000
     92       6.3547      0.00000
     93       6.3754      0.00000
     94       6.4481      0.00000
     95       6.5461      0.00000
     96       6.5943      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5185      2.00000
      2     -59.4145      2.00000
      3     -59.3259      2.00000
      4     -59.2357      2.00000
      5     -59.1456      2.00000
      6     -59.0626      2.00000
      7     -28.4413      2.00000
      8     -28.3414      2.00000
      9     -28.2522      2.00000
     10     -28.1622      2.00000
     11     -28.1472      2.00000
     12     -28.1289      2.00000
     13     -28.0723      2.00000
     14     -28.0463      2.00000
     15     -28.0279      2.00000
     16     -27.9845      2.00000
     17     -27.9570      2.00000
     18     -27.9386      2.00000
     19     -27.8671      2.00000
     20     -27.8487      2.00000
     21     -27.7771      2.00000
     22     -27.7587      2.00000
     23     -27.6922      2.00000
     24     -27.6739      2.00000
     25     -13.2796      2.00000
     26     -13.1527      2.00000
     27     -13.0597      2.00000
     28     -12.9713      2.00000
     29     -12.8688      2.00000
     30     -12.7100      2.00000
     31     -12.4741      2.00000
     32     -12.3169      2.00000
     33     -12.2051      2.00000
     34     -12.1037      2.00000
     35     -11.9895      2.00000
     36     -11.8399      2.00000
     37      -4.9416      2.00000
     38      -4.7247      2.00000
     39      -4.4991      2.00000
     40      -4.2153      2.00000
     41      -3.9019      2.00000
     42      -3.5776      2.00000
     43      -2.4351      2.00000
     44      -2.0257      2.00000
     45      -1.5658      2.00000
     46      -1.0910      2.00000
     47      -0.7350      2.00000
     48      -0.6744      2.00000
     49      -0.6462      2.00000
     50      -0.5658      2.00000
     51      -0.4773      2.00000
     52      -0.3869      2.00000
     53      -0.3247      2.00000
     54      -0.2654      2.00000
     55      -0.1505      2.00000
     56      -0.0768      2.00000
     57      -0.0294      2.00000
     58       0.0204      2.00000
     59       0.0571      2.00000
     60       0.1065      2.00000
     61       0.1473      2.00000
     62       0.1964      2.00000
     63       0.2110      2.00000
     64       0.2376      2.00000
     65       0.2931      2.00000
     66       0.3005      2.00000
     67       0.3487      2.00000
     68       0.3844      2.00000
     69       0.4411      2.00000
     70       0.4733      2.00000
     71       0.5648      2.00000
     72       0.6756      2.00000
     73       2.0245      2.00000
     74       2.2694      2.00000
     75       2.4650      2.00000
     76       2.6417      2.00000
     77       2.7930      2.00000
     78       2.9631      2.00000
     79       4.4310      0.00000
     80       4.5884      0.00000
     81       4.6889      0.00000
     82       4.7439      0.00000
     83       4.7809      0.00000
     84       4.8256      0.00000
     85       4.8487      0.00000
     86       4.8944      0.00000
     87       4.9216      0.00000
     88       4.9427      0.00000
     89       4.9865      0.00000
     90       5.0122      0.00000
     91       5.0770      0.00000
     92       5.1031      0.00000
     93       5.1653      0.00000
     94       5.1911      0.00000
     95       5.2469      0.00000
     96       5.2976      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5174      2.00000
      2     -59.4134      2.00000
      3     -59.3248      2.00000
      4     -59.2346      2.00000
      5     -59.1445      2.00000
      6     -59.0615      2.00000
      7     -28.4338      2.00000
      8     -28.3338      2.00000
      9     -28.2446      2.00000
     10     -28.1759      2.00000
     11     -28.1546      2.00000
     12     -28.1358      2.00000
     13     -28.0752      2.00000
     14     -28.0647      2.00000
     15     -28.0349      2.00000
     16     -27.9859      2.00000
     17     -27.9769      2.00000
     18     -27.9456      2.00000
     19     -27.8960      2.00000
     20     -27.8557      2.00000
     21     -27.8060      2.00000
     22     -27.7657      2.00000
     23     -27.7210      2.00000
     24     -27.6809      2.00000
     25     -13.1287      2.00000
     26     -13.0028      2.00000
     27     -12.9102      2.00000
     28     -12.8223      2.00000
     29     -12.7207      2.00000
     30     -12.5627      2.00000
     31     -12.3817      2.00000
     32     -12.2279      2.00000
     33     -12.1192      2.00000
     34     -12.0198      2.00000
     35     -11.9076      2.00000
     36     -11.7609      2.00000
     37      -4.7548      2.00000
     38      -4.5416      2.00000
     39      -4.3227      2.00000
     40      -4.0464      2.00000
     41      -3.7373      2.00000
     42      -3.4118      2.00000
     43      -2.4484      2.00000
     44      -2.0501      2.00000
     45      -1.6239      2.00000
     46      -1.3567      2.00000
     47      -1.2678      2.00000
     48      -1.2262      2.00000
     49      -1.1579      2.00000
     50      -1.0910      2.00000
     51      -1.0043      2.00000
     52      -0.8782      2.00000
     53      -0.8739      2.00000
     54      -0.6434      2.00000
     55      -0.5084      2.00000
     56      -0.4120      2.00000
     57      -0.3163      2.00000
     58      -0.2253      2.00000
     59      -0.1813      2.00000
     60      -0.1358      2.00000
     61      -0.0951      2.00000
     62      -0.0428      2.00000
     63      -0.0261      2.00000
     64      -0.0014      2.00000
     65       0.0624      2.00000
     66       0.0872      2.00000
     67       0.1546      2.00000
     68       0.1769      2.00000
     69       0.2466      2.00000
     70       0.2954      2.00000
     71       0.3469      2.00000
     72       0.4395      2.00000
     73       2.0780      2.00000
     74       2.2839      2.00000
     75       2.4246      2.00000
     76       2.5390      2.00000
     77       2.6568      2.00000
     78       2.8015      2.00000
     79       4.1093      0.00000
     80       4.2976      0.00000
     81       4.4290      0.00000
     82       4.5316      0.00000
     83       4.6492      0.00000
     84       4.7329      0.00000
     85       4.8077      0.00000
     86       4.8222      0.00000
     87       4.9122      0.00000
     88       4.9604      0.00000
     89       5.0077      0.00000
     90       5.0561      0.00000
     91       5.0968      0.00000
     92       5.1449      0.00000
     93       5.1972      0.00000
     94       5.2250      0.00000
     95       5.2769      0.00000
     96       5.3693      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5159      2.00000
      2     -59.4119      2.00000
      3     -59.3233      2.00000
      4     -59.2331      2.00000
      5     -59.1430      2.00000
      6     -59.0600      2.00000
      7     -28.4236      2.00000
      8     -28.3236      2.00000
      9     -28.2343      2.00000
     10     -28.2143      2.00000
     11     -28.1452      2.00000
     12     -28.1444      2.00000
     13     -28.1137      2.00000
     14     -28.0544      2.00000
     15     -28.0442      2.00000
     16     -28.0243      2.00000
     17     -27.9667      2.00000
     18     -27.9550      2.00000
     19     -27.9345      2.00000
     20     -27.8651      2.00000
     21     -27.8445      2.00000
     22     -27.7751      2.00000
     23     -27.7593      2.00000
     24     -27.6902      2.00000
     25     -12.9139      2.00000
     26     -12.7898      2.00000
     27     -12.6981      2.00000
     28     -12.6109      2.00000
     29     -12.5110      2.00000
     30     -12.3551      2.00000
     31     -12.2494      2.00000
     32     -12.1016      2.00000
     33     -11.9974      2.00000
     34     -11.9006      2.00000
     35     -11.7916      2.00000
     36     -11.6493      2.00000
     37      -4.4950      2.00000
     38      -4.2880      2.00000
     39      -4.0808      2.00000
     40      -3.8190      2.00000
     41      -3.5205      2.00000
     42      -3.1974      2.00000
     43      -2.5002      2.00000
     44      -2.1548      2.00000
     45      -2.0818      2.00000
     46      -1.9888      2.00000
     47      -1.9041      2.00000
     48      -1.8463      2.00000
     49      -1.7465      2.00000
     50      -1.7224      2.00000
     51      -1.5959      2.00000
     52      -1.5201      2.00000
     53      -1.3736      2.00000
     54      -1.1932      2.00000
     55      -1.0152      2.00000
     56      -0.8702      2.00000
     57      -0.7526      2.00000
     58      -0.6459      2.00000
     59      -0.5484      2.00000
     60      -0.3891      2.00000
     61      -0.3415      2.00000
     62      -0.2558      2.00000
     63      -0.2127      2.00000
     64      -0.1488      2.00000
     65      -0.1162      2.00000
     66      -0.0602      2.00000
     67      -0.0259      2.00000
     68       0.0279      2.00000
     69       0.0621      2.00000
     70       0.1255      2.00000
     71       0.1969      2.00000
     72       0.2644      2.00000
     73       2.0623      2.00000
     74       2.1980      2.00000
     75       2.2906      2.00000
     76       2.3810      2.00000
     77       2.4750      2.00000
     78       2.5876      2.00000
     79       3.8676      0.00000
     80       4.0740      0.00000
     81       4.2325      0.00000
     82       4.3944      0.00000
     83       4.5670      0.00000
     84       4.7561      0.00000
     85       4.8079      0.00000
     86       4.8900      0.00000
     87       4.9815      0.00000
     88       5.0558      0.00000
     89       5.1153      0.00000
     90       5.1603      0.00000
     91       5.2068      0.00000
     92       5.2576      0.00000
     93       5.2906      0.00000
     94       5.3324      0.00000
     95       5.4146      0.00000
     96       5.5182      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5143      2.00000
      2     -59.4102      2.00000
      3     -59.3216      2.00000
      4     -59.2314      2.00000
      5     -59.1413      2.00000
      6     -59.0583      2.00000
      7     -28.4120      2.00000
      8     -28.3119      2.00000
      9     -28.2575      2.00000
     10     -28.2226      2.00000
     11     -28.1571      2.00000
     12     -28.1558      2.00000
     13     -28.1327      2.00000
     14     -28.0677      2.00000
     15     -28.0549      2.00000
     16     -28.0427      2.00000
     17     -27.9779      2.00000
     18     -27.9656      2.00000
     19     -27.9551      2.00000
     20     -27.8878      2.00000
     21     -27.8757      2.00000
     22     -27.8026      2.00000
     23     -27.7857      2.00000
     24     -27.7008      2.00000
     25     -12.6500      2.00000
     26     -12.5289      2.00000
     27     -12.4387      2.00000
     28     -12.3527      2.00000
     29     -12.2558      2.00000
     30     -12.1100      2.00000
     31     -12.0804      2.00000
     32     -11.9476      2.00000
     33     -11.8493      2.00000
     34     -11.7555      2.00000
     35     -11.6505      2.00000
     36     -11.5144      2.00000
     37      -4.1957      2.00000
     38      -3.9990      2.00000
     39      -3.8120      2.00000
     40      -3.5798      2.00000
     41      -3.3162      2.00000
     42      -3.0387      2.00000
     43      -2.8272      2.00000
     44      -2.7276      2.00000
     45      -2.6787      2.00000
     46      -2.6178      2.00000
     47      -2.5353      2.00000
     48      -2.4459      2.00000
     49      -2.3442      2.00000
     50      -2.3000      2.00000
     51      -2.1838      2.00000
     52      -2.0790      2.00000
     53      -1.9621      2.00000
     54      -1.8174      2.00000
     55      -1.4153      2.00000
     56      -1.2211      2.00000
     57      -1.0671      2.00000
     58      -0.9204      2.00000
     59      -0.7785      2.00000
     60      -0.6133      2.00000
     61      -0.5981      2.00000
     62      -0.5090      2.00000
     63      -0.4198      2.00000
     64      -0.3316      2.00000
     65      -0.2997      2.00000
     66      -0.2286      2.00000
     67      -0.1972      2.00000
     68      -0.1463      2.00000
     69      -0.1055      2.00000
     70      -0.0162      2.00000
     71       0.0776      2.00000
     72       0.1903      2.00000
     73       1.9108      2.00000
     74       2.0040      2.00000
     75       2.0954      2.00000
     76       2.1848      2.00000
     77       2.2746      2.00000
     78       2.3815      2.00000
     79       3.8525      0.00000
     80       4.0626      0.00000
     81       4.2385      0.00000
     82       4.4250      0.00000
     83       4.6158      0.00000
     84       4.8193      0.00000
     85       4.9623      0.00000
     86       5.0525      0.00000
     87       5.1486      0.00000
     88       5.2144      0.00000
     89       5.2969      0.00000
     90       5.3196      0.00000
     91       5.3868      0.00000
     92       5.4176      0.00000
     93       5.4740      0.00000
     94       5.5134      0.00000
     95       5.6017      0.00000
     96       5.7033      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5126      2.00000
      2     -59.4086      2.00000
      3     -59.3199      2.00000
      4     -59.2297      2.00000
      5     -59.1397      2.00000
      6     -59.0566      2.00000
      7     -28.4004      2.00000
      8     -28.3003      2.00000
      9     -28.3001      2.00000
     10     -28.2109      2.00000
     11     -28.2000      2.00000
     12     -28.1663      2.00000
     13     -28.1210      2.00000
     14     -28.1106      2.00000
     15     -28.0655      2.00000
     16     -28.0310      2.00000
     17     -28.0208      2.00000
     18     -27.9762      2.00000
     19     -27.9435      2.00000
     20     -27.9307      2.00000
     21     -27.8863      2.00000
     22     -27.8453      2.00000
     23     -27.7963      2.00000
     24     -27.7114      2.00000
     25     -12.3592      2.00000
     26     -12.2430      2.00000
     27     -12.1552      2.00000
     28     -12.0711      2.00000
     29     -11.9805      2.00000
     30     -11.9096      2.00000
     31     -11.8333      2.00000
     32     -11.7769      2.00000
     33     -11.6879      2.00000
     34     -11.5977      2.00000
     35     -11.4980      2.00000
     36     -11.3699      2.00000
     37      -3.9644      2.00000
     38      -3.7974      2.00000
     39      -3.6845      2.00000
     40      -3.6084      2.00000
     41      -3.4848      2.00000
     42      -3.3717      2.00000
     43      -3.3024      2.00000
     44      -3.2554      2.00000
     45      -3.1690      2.00000
     46      -3.0743      2.00000
     47      -3.0335      2.00000
     48      -2.9535      2.00000
     49      -2.7669      2.00000
     50      -2.6446      2.00000
     51      -2.5979      2.00000
     52      -2.5499      2.00000
     53      -2.4496      2.00000
     54      -2.3484      2.00000
     55      -1.6124      2.00000
     56      -1.3867      2.00000
     57      -1.2068      2.00000
     58      -1.0735      2.00000
     59      -0.9422      2.00000
     60      -0.8616      2.00000
     61      -0.7772      2.00000
     62      -0.7457      2.00000
     63      -0.6462      2.00000
     64      -0.5539      2.00000
     65      -0.4519      2.00000
     66      -0.4248      2.00000
     67      -0.3546      2.00000
     68      -0.3059      2.00000
     69      -0.2148      2.00000
     70      -0.1228      2.00000
     71      -0.0235      2.00000
     72       0.1012      2.00000
     73       1.7245      2.00000
     74       1.8167      2.00000
     75       1.9079      2.00000
     76       1.9971      2.00000
     77       2.0870      2.00000
     78       2.1974      2.00000
     79       4.0594      0.00000
     80       4.2566      0.00000
     81       4.4222      0.00000
     82       4.5918      0.00000
     83       4.7661      0.00000
     84       4.9640      0.00000
     85       5.1059      0.00000
     86       5.2742      0.00000
     87       5.3666      0.00000
     88       5.4425      0.00000
     89       5.4824      0.00000
     90       5.5454      0.00000
     91       5.5750      0.00000
     92       5.6450      0.00000
     93       5.6793      0.00000
     94       5.7419      0.00000
     95       5.8296      0.00000
     96       5.9117      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5111      2.00000
      2     -59.4071      2.00000
      3     -59.3185      2.00000
      4     -59.2283      2.00000
      5     -59.1382      2.00000
      6     -59.0552      2.00000
      7     -28.3901      2.00000
      8     -28.3375      2.00000
      9     -28.2898      2.00000
     10     -28.2374      2.00000
     11     -28.2006      2.00000
     12     -28.1756      2.00000
     13     -28.1480      2.00000
     14     -28.1107      2.00000
     15     -28.0748      2.00000
     16     -28.0582      2.00000
     17     -28.0207      2.00000
     18     -27.9855      2.00000
     19     -27.9681      2.00000
     20     -27.9333      2.00000
     21     -27.8956      2.00000
     22     -27.8826      2.00000
     23     -27.8056      2.00000
     24     -27.7207      2.00000
     25     -12.0733      2.00000
     26     -11.9640      2.00000
     27     -11.8801      2.00000
     28     -11.8025      2.00000
     29     -11.7450      2.00000
     30     -11.6972      2.00000
     31     -11.6336      2.00000
     32     -11.5748      2.00000
     33     -11.5224      2.00000
     34     -11.4439      2.00000
     35     -11.3521      2.00000
     36     -11.2340      2.00000
     37      -4.2534      2.00000
     38      -4.1840      2.00000
     39      -4.0964      2.00000
     40      -4.0077      2.00000
     41      -3.9166      2.00000
     42      -3.7599      2.00000
     43      -3.6150      2.00000
     44      -3.5525      2.00000
     45      -3.4600      2.00000
     46      -3.3743      2.00000
     47      -3.2880      2.00000
     48      -3.1772      2.00000
     49      -3.0578      2.00000
     50      -2.9577      2.00000
     51      -2.8100      2.00000
     52      -2.6696      2.00000
     53      -2.5203      2.00000
     54      -2.3184      2.00000
     55      -1.6519      2.00000
     56      -1.4280      2.00000
     57      -1.2920      2.00000
     58      -1.1906      2.00000
     59      -1.0772      2.00000
     60      -1.0543      2.00000
     61      -0.9401      2.00000
     62      -0.9141      2.00000
     63      -0.8321      2.00000
     64      -0.7310      2.00000
     65      -0.6421      2.00000
     66      -0.5377      2.00000
     67      -0.5126      2.00000
     68      -0.4084      2.00000
     69      -0.3138      2.00000
     70      -0.2206      2.00000
     71      -0.1175      2.00000
     72       0.0152      2.00000
     73       1.6024      2.00000
     74       1.6965      2.00000
     75       1.7876      2.00000
     76       1.8768      2.00000
     77       1.9667      2.00000
     78       2.0774      2.00000
     79       4.3604      0.00000
     80       4.5340      0.00000
     81       4.6731      0.00000
     82       4.8036      0.00000
     83       4.9412      0.00000
     84       5.1223      0.00000
     85       5.2019      0.00000
     86       5.3716      0.00000
     87       5.4888      0.00000
     88       5.5903      0.00000
     89       5.6923      0.00000
     90       5.7490      0.00000
     91       5.8202      0.00000
     92       5.8434      0.00000
     93       5.9231      0.00000
     94       6.0019      0.00000
     95       6.0804      0.00000
     96       6.1678      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5100      2.00000
      2     -59.4060      2.00000
      3     -59.3174      2.00000
      4     -59.2272      2.00000
      5     -59.1371      2.00000
      6     -59.0541      2.00000
      7     -28.3825      2.00000
      8     -28.3649      2.00000
      9     -28.2822      2.00000
     10     -28.2649      2.00000
     11     -28.1930      2.00000
     12     -28.1825      2.00000
     13     -28.1754      2.00000
     14     -28.1030      2.00000
     15     -28.0856      2.00000
     16     -28.0817      2.00000
     17     -28.0131      2.00000
     18     -27.9956      2.00000
     19     -27.9924      2.00000
     20     -27.9257      2.00000
     21     -27.9099      2.00000
     22     -27.9025      2.00000
     23     -27.8125      2.00000
     24     -27.7276      2.00000
     25     -11.8350      2.00000
     26     -11.7346      2.00000
     27     -11.6596      2.00000
     28     -11.6127      2.00000
     29     -11.5605      2.00000
     30     -11.5194      2.00000
     31     -11.4706      2.00000
     32     -11.4269      2.00000
     33     -11.3625      2.00000
     34     -11.3059      2.00000
     35     -11.2331      2.00000
     36     -11.1272      2.00000
     37      -4.6899      2.00000
     38      -4.6042      2.00000
     39      -4.5190      2.00000
     40      -4.4302      2.00000
     41      -4.3376      2.00000
     42      -4.1845      2.00000
     43      -3.9306      2.00000
     44      -3.8468      2.00000
     45      -3.7651      2.00000
     46      -3.6743      2.00000
     47      -3.5794      2.00000
     48      -3.3907      2.00000
     49      -3.0166      2.00000
     50      -2.8461      2.00000
     51      -2.7098      2.00000
     52      -2.5737      2.00000
     53      -2.4191      2.00000
     54      -2.2050      2.00000
     55      -1.6235      2.00000
     56      -1.4427      2.00000
     57      -1.3666      2.00000
     58      -1.2639      2.00000
     59      -1.2043      2.00000
     60      -1.1533      2.00000
     61      -1.0777      2.00000
     62      -1.0033      2.00000
     63      -0.9640      2.00000
     64      -0.8588      2.00000
     65      -0.7765      2.00000
     66      -0.6248      2.00000
     67      -0.6225      2.00000
     68      -0.4869      2.00000
     69      -0.3892      2.00000
     70      -0.2947      2.00000
     71      -0.1886      2.00000
     72      -0.0501      2.00000
     73       1.5567      2.00000
     74       1.6527      2.00000
     75       1.7438      2.00000
     76       1.8331      2.00000
     77       1.9235      2.00000
     78       2.0380      2.00000
     79       4.5646      0.00000
     80       4.7068      0.00000
     81       4.8179      0.00000
     82       4.9229      0.00000
     83       5.0502      0.00000
     84       5.2264      0.00000
     85       5.2894      0.00000
     86       5.4471      0.00000
     87       5.5544      0.00000
     88       5.6519      0.00000
     89       5.7562      0.00000
     90       5.8799      0.00000
     91       5.9562      0.00000
     92       6.0551      0.00000
     93       6.1166      0.00000
     94       6.1891      0.00000
     95       6.2822      0.00000
     96       6.3046      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.5094      2.00000
      2     -59.4054      2.00000
      3     -59.3168      2.00000
      4     -59.2266      2.00000
      5     -59.1365      2.00000
      6     -59.0535      2.00000
      7     -28.3794      2.00000
      8     -28.3785      2.00000
      9     -28.2794      2.00000
     10     -28.2781      2.00000
     11     -28.1900      2.00000
     12     -28.1889      2.00000
     13     -28.1862      2.00000
     14     -28.1002      2.00000
     15     -28.0989      2.00000
     16     -28.0854      2.00000
     17     -28.0101      2.00000
     18     -28.0090      2.00000
     19     -27.9961      2.00000
     20     -27.9245      2.00000
     21     -27.9216      2.00000
     22     -27.9062      2.00000
     23     -27.8162      2.00000
     24     -27.7312      2.00000
     25     -11.6948      2.00000
     26     -11.6024      2.00000
     27     -11.5489      2.00000
     28     -11.5071      2.00000
     29     -11.4649      2.00000
     30     -11.4193      2.00000
     31     -11.3744      2.00000
     32     -11.3296      2.00000
     33     -11.2832      2.00000
     34     -11.2167      2.00000
     35     -11.1606      2.00000
     36     -11.0676      2.00000
     37      -4.9294      2.00000
     38      -4.8421      2.00000
     39      -4.7568      2.00000
     40      -4.6681      2.00000
     41      -4.5753      2.00000
     42      -4.4235      2.00000
     43      -4.1208      2.00000
     44      -4.0314      2.00000
     45      -3.9481      2.00000
     46      -3.8571      2.00000
     47      -3.7595      2.00000
     48      -3.5835      2.00000
     49      -2.8755      2.00000
     50      -2.7263      2.00000
     51      -2.6091      2.00000
     52      -2.4966      2.00000
     53      -2.3608      2.00000
     54      -2.1522      2.00000
     55      -1.5862      2.00000
     56      -1.4750      2.00000
     57      -1.3810      2.00000
     58      -1.3151      2.00000
     59      -1.2732      2.00000
     60      -1.1871      2.00000
     61      -1.1529      2.00000
     62      -1.0592      2.00000
     63      -1.0196      2.00000
     64      -0.9325      2.00000
     65      -0.8468      2.00000
     66      -0.6848      2.00000
     67      -0.6681      2.00000
     68      -0.5289      2.00000
     69      -0.4294      2.00000
     70      -0.3340      2.00000
     71      -0.2263      2.00000
     72      -0.0845      2.00000
     73       1.5576      2.00000
     74       1.6504      2.00000
     75       1.7416      2.00000
     76       1.8309      2.00000
     77       1.9211      2.00000
     78       2.0392      2.00000
     79       4.5733      0.00000
     80       4.7158      0.00000
     81       4.8285      0.00000
     82       4.9353      0.00000
     83       5.0689      0.00000
     84       5.2765      0.00000
     85       5.3462      0.00000
     86       5.5605      0.00000
     87       5.6469      0.00000
     88       5.7356      0.00000
     89       5.8304      0.00000
     90       5.9385      0.00000
     91       5.9850      0.00000
     92       6.1487      0.00000
     93       6.2647      0.00000
     94       6.2821      0.00000
     95       6.3854      0.00000
     96       6.4259      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.5162      2.00000
      2     -59.4122      2.00000
      3     -59.3235      2.00000
      4     -59.2333      2.00000
      5     -59.1433      2.00000
      6     -59.0602      2.00000
      7     -28.4252      2.00000
      8     -28.3251      2.00000
      9     -28.2359      2.00000
     10     -28.2069      2.00000
     11     -28.1459      2.00000
     12     -28.1451      2.00000
     13     -28.1063      2.00000
     14     -28.0560      2.00000
     15     -28.0441      2.00000
     16     -28.0169      2.00000
     17     -27.9683      2.00000
     18     -27.9549      2.00000
     19     -27.9271      2.00000
     20     -27.8650      2.00000
     21     -27.8370      2.00000
     22     -27.7750      2.00000
     23     -27.7519      2.00000
     24     -27.6901      2.00000
     25     -12.9485      2.00000
     26     -12.8241      2.00000
     27     -12.7322      2.00000
     28     -12.6449      2.00000
     29     -12.5447      2.00000
     30     -12.3884      2.00000
     31     -12.2708      2.00000
     32     -12.1219      2.00000
     33     -12.0169      2.00000
     34     -11.9197      2.00000
     35     -11.8101      2.00000
     36     -11.6671      2.00000
     37      -4.5351      2.00000
     38      -4.3269      2.00000
     39      -4.1173      2.00000
     40      -3.8523      2.00000
     41      -3.5508      2.00000
     42      -3.2259      2.00000
     43      -2.4770      2.00000
     44      -2.1062      2.00000
     45      -1.9387      2.00000
     46      -1.8577      2.00000
     47      -1.7705      2.00000
     48      -1.7306      2.00000
     49      -1.6382      2.00000
     50      -1.5930      2.00000
     51      -1.4608      2.00000
     52      -1.3859      2.00000
     53      -1.2244      2.00000
     54      -1.0355      2.00000
     55      -0.9869      2.00000
     56      -0.8769      2.00000
     57      -0.7724      2.00000
     58      -0.6810      2.00000
     59      -0.5828      2.00000
     60      -0.4833      2.00000
     61      -0.3077      2.00000
     62      -0.2489      2.00000
     63      -0.2174      2.00000
     64      -0.1404      2.00000
     65      -0.1203      2.00000
     66      -0.0484      2.00000
     67      -0.0285      2.00000
     68       0.0402      2.00000
     69       0.0612      2.00000
     70       0.1442      2.00000
     71       0.1948      2.00000
     72       0.2399      2.00000
     73       2.1143      2.00000
     74       2.2623      2.00000
     75       2.3575      2.00000
     76       2.4482      2.00000
     77       2.5444      2.00000
     78       2.6600      2.00000
     79       3.8588      0.00000
     80       4.0619      0.00000
     81       4.2132      0.00000
     82       4.3574      0.00000
     83       4.5083      0.00000
     84       4.6837      0.00000
     85       4.7813      0.00000
     86       4.8608      0.00000
     87       4.9455      0.00000
     88       5.0271      0.00000
     89       5.1150      0.00000
     90       5.1279      0.00000
     91       5.2083      0.00000
     92       5.2176      0.00000
     93       5.2724      0.00000
     94       5.3034      0.00000
     95       5.3921      0.00000
     96       5.4938      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.5146      2.00000
      2     -59.4106      2.00000
      3     -59.3220      2.00000
      4     -59.2318      2.00000
      5     -59.1417      2.00000
      6     -59.0587      2.00000
      7     -28.4146      2.00000
      8     -28.3145      2.00000
      9     -28.2441      2.00000
     10     -28.2253      2.00000
     11     -28.1570      2.00000
     12     -28.1437      2.00000
     13     -28.1353      2.00000
     14     -28.0561      2.00000
     15     -28.0543      2.00000
     16     -28.0454      2.00000
     17     -27.9669      2.00000
     18     -27.9645      2.00000
     19     -27.9578      2.00000
     20     -27.8770      2.00000
     21     -27.8744      2.00000
     22     -27.7892      2.00000
     23     -27.7869      2.00000
     24     -27.7021      2.00000
     25     -12.7126      2.00000
     26     -12.5907      2.00000
     27     -12.5001      2.00000
     28     -12.4137      2.00000
     29     -12.3160      2.00000
     30     -12.1654      2.00000
     31     -12.1226      2.00000
     32     -11.9838      2.00000
     33     -11.8839      2.00000
     34     -11.7894      2.00000
     35     -11.6834      2.00000
     36     -11.5457      2.00000
     37      -4.2575      2.00000
     38      -4.0572      2.00000
     39      -3.8629      2.00000
     40      -3.6182      2.00000
     41      -3.3347      2.00000
     42      -3.0237      2.00000
     43      -2.6089      2.00000
     44      -2.5398      2.00000
     45      -2.5058      2.00000
     46      -2.4187      2.00000
     47      -2.3267      2.00000
     48      -2.2372      2.00000
     49      -2.1899      2.00000
     50      -2.0990      2.00000
     51      -1.9626      2.00000
     52      -1.8566      2.00000
     53      -1.7286      2.00000
     54      -1.5757      2.00000
     55      -1.4357      2.00000
     56      -1.2841      2.00000
     57      -1.1598      2.00000
     58      -1.0573      2.00000
     59      -0.9438      2.00000
     60      -0.7734      2.00000
     61      -0.5298      2.00000
     62      -0.4998      2.00000
     63      -0.4246      2.00000
     64      -0.3580      2.00000
     65      -0.3278      2.00000
     66      -0.2620      2.00000
     67      -0.2342      2.00000
     68      -0.1690      2.00000
     69      -0.1428      2.00000
     70      -0.0656      2.00000
     71       0.0122      2.00000
     72       0.0545      2.00000
     73       2.0802      2.00000
     74       2.1677      2.00000
     75       2.2592      2.00000
     76       2.3486      2.00000
     77       2.4380      2.00000
     78       2.5397      2.00000
     79       3.7075      0.00000
     80       3.9209      0.00000
     81       4.0977      0.00000
     82       4.2818      0.00000
     83       4.4629      0.00000
     84       4.6565      0.00000
     85       4.9004      0.00000
     86       5.0073      0.00000
     87       5.0857      0.00000
     88       5.1540      0.00000
     89       5.2375      0.00000
     90       5.3258      0.00000
     91       5.3514      0.00000
     92       5.4025      0.00000
     93       5.4280      0.00000
     94       5.5100      0.00000
     95       5.5996      0.00000
     96       5.6951      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.5130      2.00000
      2     -59.4090      2.00000
      3     -59.3204      2.00000
      4     -59.2302      2.00000
      5     -59.1401      2.00000
      6     -59.0571      2.00000
      7     -28.4034      2.00000
      8     -28.3032      2.00000
      9     -28.2831      2.00000
     10     -28.2140      2.00000
     11     -28.1828      2.00000
     12     -28.1698      2.00000
     13     -28.1240      2.00000
     14     -28.0934      2.00000
     15     -28.0690      2.00000
     16     -28.0340      2.00000
     17     -28.0036      2.00000
     18     -27.9797      2.00000
     19     -27.9465      2.00000
     20     -27.9135      2.00000
     21     -27.8898      2.00000
     22     -27.8282      2.00000
     23     -27.7998      2.00000
     24     -27.7149      2.00000
     25     -12.4392      2.00000
     26     -12.3214      2.00000
     27     -12.2328      2.00000
     28     -12.1480      2.00000
     29     -12.0550      2.00000
     30     -11.9607      2.00000
     31     -11.9028      2.00000
     32     -11.8239      2.00000
     33     -11.7313      2.00000
     34     -11.6399      2.00000
     35     -11.5386      2.00000
     36     -11.4080      2.00000
     37      -3.9758      2.00000
     38      -3.7892      2.00000
     39      -3.6226      2.00000
     40      -3.4320      2.00000
     41      -3.2959      2.00000
     42      -3.1591      2.00000
     43      -3.1051      2.00000
     44      -3.0662      2.00000
     45      -2.9780      2.00000
     46      -2.8965      2.00000
     47      -2.8591      2.00000
     48      -2.7320      2.00000
     49      -2.5888      2.00000
     50      -2.5286      2.00000
     51      -2.4516      2.00000
     52      -2.3568      2.00000
     53      -2.2583      2.00000
     54      -2.1354      2.00000
     55      -1.7253      2.00000
     56      -1.5326      2.00000
     57      -1.3910      2.00000
     58      -1.2693      2.00000
     59      -1.1417      2.00000
     60      -0.9756      2.00000
     61      -0.7937      2.00000
     62      -0.7355      2.00000
     63      -0.6642      2.00000
     64      -0.5895      2.00000
     65      -0.5532      2.00000
     66      -0.4958      2.00000
     67      -0.4511      2.00000
     68      -0.3935      2.00000
     69      -0.3548      2.00000
     70      -0.2766      2.00000
     71      -0.2038      2.00000
     72      -0.1277      2.00000
     73       1.9651      2.00000
     74       2.0537      2.00000
     75       2.1445      2.00000
     76       2.2337      2.00000
     77       2.3238      2.00000
     78       2.4347      2.00000
     79       3.7718      0.00000
     80       3.9825      0.00000
     81       4.1663      0.00000
     82       4.3630      0.00000
     83       4.5614      0.00000
     84       4.7726      0.00000
     85       5.0384      0.00000
     86       5.1927      0.00000
     87       5.2912      0.00000
     88       5.3823      0.00000
     89       5.4459      0.00000
     90       5.4938      0.00000
     91       5.5868      0.00000
     92       5.6251      0.00000
     93       5.7054      0.00000
     94       5.7903      0.00000
     95       5.8719      0.00000
     96       5.9571      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.5115      2.00000
      2     -59.4075      2.00000
      3     -59.3188      2.00000
      4     -59.2286      2.00000
      5     -59.1386      2.00000
      6     -59.0555      2.00000
      7     -28.3928      2.00000
      8     -28.3194      2.00000
      9     -28.2925      2.00000
     10     -28.2192      2.00000
     11     -28.2033      2.00000
     12     -28.1820      2.00000
     13     -28.1298      2.00000
     14     -28.1133      2.00000
     15     -28.0812      2.00000
     16     -28.0400      2.00000
     17     -28.0234      2.00000
     18     -27.9919      2.00000
     19     -27.9500      2.00000
     20     -27.9359      2.00000
     21     -27.9020      2.00000
     22     -27.8645      2.00000
     23     -27.8120      2.00000
     24     -27.7270      2.00000
     25     -12.1547      2.00000
     26     -12.0428      2.00000
     27     -11.9574      2.00000
     28     -11.8767      2.00000
     29     -11.8040      2.00000
     30     -11.7637      2.00000
     31     -11.6810      2.00000
     32     -11.6339      2.00000
     33     -11.5703      2.00000
     34     -11.4857      2.00000
     35     -11.3910      2.00000
     36     -11.2696      2.00000
     37      -3.9653      2.00000
     38      -3.8968      2.00000
     39      -3.8131      2.00000
     40      -3.7244      2.00000
     41      -3.6315      2.00000
     42      -3.4838      2.00000
     43      -3.4714      2.00000
     44      -3.3958      2.00000
     45      -3.2995      2.00000
     46      -3.2086      2.00000
     47      -3.1566      2.00000
     48      -3.1009      2.00000
     49      -2.9404      2.00000
     50      -2.8114      2.00000
     51      -2.7306      2.00000
     52      -2.6352      2.00000
     53      -2.5259      2.00000
     54      -2.3627      2.00000
     55      -1.8269      2.00000
     56      -1.6274      2.00000
     57      -1.5017      2.00000
     58      -1.3962      2.00000
     59      -1.2781      2.00000
     60      -1.1232      2.00000
     61      -1.0303      2.00000
     62      -0.9524      2.00000
     63      -0.8826      2.00000
     64      -0.8052      2.00000
     65      -0.7587      2.00000
     66      -0.7102      2.00000
     67      -0.6509      2.00000
     68      -0.5973      2.00000
     69      -0.5503      2.00000
     70      -0.4725      2.00000
     71      -0.4047      2.00000
     72      -0.3040      2.00000
     73       1.8708      2.00000
     74       1.9617      2.00000
     75       2.0528      2.00000
     76       2.1419      2.00000
     77       2.2320      2.00000
     78       2.3433      2.00000
     79       4.0393      0.00000
     80       4.2345      0.00000
     81       4.4038      0.00000
     82       4.5854      0.00000
     83       4.7785      0.00000
     84       4.9961      0.00000
     85       5.1706      0.00000
     86       5.3435      0.00000
     87       5.4489      0.00000
     88       5.5405      0.00000
     89       5.6400      0.00000
     90       5.7709      0.00000
     91       5.7997      0.00000
     92       5.8938      0.00000
     93       5.9924      0.00000
     94       6.0831      0.00000
     95       6.1731      0.00000
     96       6.2163      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.5102      2.00000
      2     -59.4062      2.00000
      3     -59.3176      2.00000
      4     -59.2274      2.00000
      5     -59.1373      2.00000
      6     -59.0543      2.00000
      7     -28.3842      2.00000
      8     -28.3487      2.00000
      9     -28.2838      2.00000
     10     -28.2486      2.00000
     11     -28.1946      2.00000
     12     -28.1919      2.00000
     13     -28.1592      2.00000
     14     -28.1046      2.00000
     15     -28.0911      2.00000
     16     -28.0694      2.00000
     17     -28.0147      2.00000
     18     -28.0018      2.00000
     19     -27.9793      2.00000
     20     -27.9273      2.00000
     21     -27.9120      2.00000
     22     -27.8937      2.00000
     23     -27.8219      2.00000
     24     -27.7370      2.00000
     25     -11.8953      2.00000
     26     -11.7917      2.00000
     27     -11.7127      2.00000
     28     -11.6549      2.00000
     29     -11.6080      2.00000
     30     -11.5554      2.00000
     31     -11.5155      2.00000
     32     -11.4591      2.00000
     33     -11.3988      2.00000
     34     -11.3398      2.00000
     35     -11.2594      2.00000
     36     -11.1496      2.00000
     37      -4.4102      2.00000
     38      -4.3333      2.00000
     39      -4.2466      2.00000
     40      -4.1579      2.00000
     41      -4.0668      2.00000
     42      -3.9143      2.00000
     43      -3.7399      2.00000
     44      -3.6664      2.00000
     45      -3.5867      2.00000
     46      -3.4968      2.00000
     47      -3.4054      2.00000
     48      -3.2107      2.00000
     49      -3.0668      2.00000
     50      -2.8883      2.00000
     51      -2.7454      2.00000
     52      -2.6055      2.00000
     53      -2.4497      2.00000
     54      -2.2369      2.00000
     55      -1.8263      2.00000
     56      -1.6677      2.00000
     57      -1.5737      2.00000
     58      -1.4754      2.00000
     59      -1.3692      2.00000
     60      -1.2217      2.00000
     61      -1.2173      2.00000
     62      -1.1267      2.00000
     63      -1.0498      2.00000
     64      -0.9753      2.00000
     65      -0.9217      2.00000
     66      -0.8733      2.00000
     67      -0.8114      2.00000
     68      -0.7592      2.00000
     69      -0.7023      2.00000
     70      -0.6342      2.00000
     71      -0.5606      2.00000
     72      -0.4558      2.00000
     73       1.8313      2.00000
     74       1.9266      2.00000
     75       2.0177      2.00000
     76       2.1069      2.00000
     77       2.1970      2.00000
     78       2.3100      2.00000
     79       4.4055      0.00000
     80       4.5796      0.00000
     81       4.7253      0.00000
     82       4.8748      0.00000
     83       5.0356      0.00000
     84       5.2164      0.00000
     85       5.3166      0.00000
     86       5.4428      0.00000
     87       5.5427      0.00000
     88       5.6328      0.00000
     89       5.7371      0.00000
     90       5.8798      0.00000
     91       5.8924      0.00000
     92       5.9985      0.00000
     93       6.0939      0.00000
     94       6.1330      0.00000
     95       6.1898      0.00000
     96       6.2787      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.5094      2.00000
      2     -59.4054      2.00000
      3     -59.3168      2.00000
      4     -59.2266      2.00000
      5     -59.1365      2.00000
      6     -59.0535      2.00000
      7     -28.3785      2.00000
      8     -28.3676      2.00000
      9     -28.2781      2.00000
     10     -28.2676      2.00000
     11     -28.1984      2.00000
     12     -28.1889      2.00000
     13     -28.1781      2.00000
     14     -28.0989      2.00000
     15     -28.0976      2.00000
     16     -28.0883      2.00000
     17     -28.0090      2.00000
     18     -28.0083      2.00000
     19     -27.9983      2.00000
     20     -27.9216      2.00000
     21     -27.9184      2.00000
     22     -27.9126      2.00000
     23     -27.8284      2.00000
     24     -27.7434      2.00000
     25     -11.7068      2.00000
     26     -11.6122      2.00000
     27     -11.5551      2.00000
     28     -11.5137      2.00000
     29     -11.4676      2.00000
     30     -11.4260      2.00000
     31     -11.3775      2.00000
     32     -11.3360      2.00000
     33     -11.2851      2.00000
     34     -11.2191      2.00000
     35     -11.1613      2.00000
     36     -11.0672      2.00000
     37      -4.7353      2.00000
     38      -4.6499      2.00000
     39      -4.5644      2.00000
     40      -4.4758      2.00000
     41      -4.3835      2.00000
     42      -4.2316      2.00000
     43      -3.9984      2.00000
     44      -3.9155      2.00000
     45      -3.8341      2.00000
     46      -3.7431      2.00000
     47      -3.6475      2.00000
     48      -3.4730      2.00000
     49      -2.8938      2.00000
     50      -2.7407      2.00000
     51      -2.6198      2.00000
     52      -2.5019      2.00000
     53      -2.3612      2.00000
     54      -2.1518      2.00000
     55      -1.7963      2.00000
     56      -1.7049      2.00000
     57      -1.6080      2.00000
     58      -1.5170      2.00000
     59      -1.4192      2.00000
     60      -1.3416      2.00000
     61      -1.2743      2.00000
     62      -1.2434      2.00000
     63      -1.1488      2.00000
     64      -1.0902      2.00000
     65      -1.0166      2.00000
     66      -0.9815      2.00000
     67      -0.9052      2.00000
     68      -0.8722      2.00000
     69      -0.7928      2.00000
     70      -0.7409      2.00000
     71      -0.6539      2.00000
     72      -0.5665      2.00000
     73       1.8346      2.00000
     74       1.9358      2.00000
     75       2.0271      2.00000
     76       2.1164      2.00000
     77       2.2076      2.00000
     78       2.3274      2.00000
     79       4.7106      0.00000
     80       4.8546      0.00000
     81       4.9725      0.00000
     82       5.0876      0.00000
     83       5.2201      0.00000
     84       5.3382      0.00000
     85       5.4589      0.00000
     86       5.5268      0.00000
     87       5.5955      0.00000
     88       5.6869      0.00000
     89       5.7765      0.00000
     90       5.8510      0.00000
     91       5.9475      0.00000
     92       5.9943      0.00000
     93       6.1132      0.00000
     94       6.1369      0.00000
     95       6.1992      0.00000
     96       6.2956      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.5092      2.00000
      2     -59.4051      2.00000
      3     -59.3165      2.00000
      4     -59.2263      2.00000
      5     -59.1362      2.00000
      6     -59.0532      2.00000
      7     -28.3766      2.00000
      8     -28.3741      2.00000
      9     -28.2761      2.00000
     10     -28.2742      2.00000
     11     -28.2006      2.00000
     12     -28.1870      2.00000
     13     -28.1847      2.00000
     14     -28.0998      2.00000
     15     -28.0970      2.00000
     16     -28.0949      2.00000
     17     -28.0105      2.00000
     18     -28.0070      2.00000
     19     -28.0049      2.00000
     20     -27.9207      2.00000
     21     -27.9197      2.00000
     22     -27.9192      2.00000
     23     -27.8306      2.00000
     24     -27.7456      2.00000
     25     -11.6359      2.00000
     26     -11.5464      2.00000
     27     -11.5066      2.00000
     28     -11.4584      2.00000
     29     -11.4269      2.00000
     30     -11.3692      2.00000
     31     -11.3363      2.00000
     32     -11.2798      2.00000
     33     -11.2466      2.00000
     34     -11.1773      2.00000
     35     -11.1216      2.00000
     36     -11.0369      2.00000
     37      -4.8501      2.00000
     38      -4.7635      2.00000
     39      -4.6781      2.00000
     40      -4.5895      2.00000
     41      -4.4970      2.00000
     42      -4.3452      2.00000
     43      -4.0927      2.00000
     44      -4.0070      2.00000
     45      -3.9247      2.00000
     46      -3.8336      2.00000
     47      -3.7369      2.00000
     48      -3.5670      2.00000
     49      -2.8203      2.00000
     50      -2.6791      2.00000
     51      -2.5667      2.00000
     52      -2.4604      2.00000
     53      -2.3307      2.00000
     54      -2.1255      2.00000
     55      -1.7824      2.00000
     56      -1.7169      2.00000
     57      -1.6188      2.00000
     58      -1.5286      2.00000
     59      -1.4339      2.00000
     60      -1.3861      2.00000
     61      -1.2965      2.00000
     62      -1.2817      2.00000
     63      -1.1761      2.00000
     64      -1.1366      2.00000
     65      -1.0448      2.00000
     66      -1.0207      2.00000
     67      -0.9395      2.00000
     68      -0.9060      2.00000
     69      -0.8299      2.00000
     70      -0.7734      2.00000
     71      -0.6823      2.00000
     72      -0.6109      2.00000
     73       1.8445      2.00000
     74       1.9468      2.00000
     75       2.0382      2.00000
     76       2.1276      2.00000
     77       2.2193      2.00000
     78       2.3425      2.00000
     79       4.7980      0.00000
     80       4.9250      0.00000
     81       5.0369      0.00000
     82       5.1474      0.00000
     83       5.2901      0.00000
     84       5.3992      0.00000
     85       5.5194      0.00000
     86       5.5918      0.00000
     87       5.6355      0.00000
     88       5.7174      0.00000
     89       5.8142      0.00000
     90       5.8269      0.00000
     91       5.9964      0.00000
     92       6.0440      0.00000
     93       6.1622      0.00000
     94       6.2327      0.00000
     95       6.3041      0.00000
     96       6.3196      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.5132      2.00000
      2     -59.4091      2.00000
      3     -59.3205      2.00000
      4     -59.2303      2.00000
      5     -59.1403      2.00000
      6     -59.0572      2.00000
      7     -28.4044      2.00000
      8     -28.3042      2.00000
      9     -28.2760      2.00000
     10     -28.2150      2.00000
     11     -28.1757      2.00000
     12     -28.1722      2.00000
     13     -28.1250      2.00000
     14     -28.0863      2.00000
     15     -28.0713      2.00000
     16     -28.0351      2.00000
     17     -27.9964      2.00000
     18     -27.9820      2.00000
     19     -27.9476      2.00000
     20     -27.9064      2.00000
     21     -27.8922      2.00000
     22     -27.8211      2.00000
     23     -27.8021      2.00000
     24     -27.7172      2.00000
     25     -12.4667      2.00000
     26     -12.3482      2.00000
     27     -12.2594      2.00000
     28     -12.1744      2.00000
     29     -12.0807      2.00000
     30     -11.9781      2.00000
     31     -11.9269      2.00000
     32     -11.8396      2.00000
     33     -11.7461      2.00000
     34     -11.6543      2.00000
     35     -11.5525      2.00000
     36     -11.4211      2.00000
     37      -3.9874      2.00000
     38      -3.7968      2.00000
     39      -3.6215      2.00000
     40      -3.4051      2.00000
     41      -3.1795      2.00000
     42      -3.0884      2.00000
     43      -3.0265      2.00000
     44      -2.9497      2.00000
     45      -2.8736      2.00000
     46      -2.8250      2.00000
     47      -2.7576      2.00000
     48      -2.6280      2.00000
     49      -2.5756      2.00000
     50      -2.4176      2.00000
     51      -2.3462      2.00000
     52      -2.2442      2.00000
     53      -2.1406      2.00000
     54      -2.0147      2.00000
     55      -1.7987      2.00000
     56      -1.6251      2.00000
     57      -1.4963      2.00000
     58      -1.3839      2.00000
     59      -1.2589      2.00000
     60      -1.0938      2.00000
     61      -0.8587      2.00000
     62      -0.7712      2.00000
     63      -0.7278      2.00000
     64      -0.6785      2.00000
     65      -0.5895      2.00000
     66      -0.5685      2.00000
     67      -0.4959      2.00000
     68      -0.4570      2.00000
     69      -0.3681      2.00000
     70      -0.3308      2.00000
     71      -0.2588      2.00000
     72      -0.1094      2.00000
     73       2.0722      2.00000
     74       2.1616      2.00000
     75       2.2516      2.00000
     76       2.3408      2.00000
     77       2.4313      2.00000
     78       2.5437      2.00000
     79       3.6357      0.00017
     80       3.8538      0.00000
     81       4.0481      0.00000
     82       4.2582      0.00000
     83       4.4668      0.00000
     84       4.6833      0.00000
     85       5.0074      0.00000
     86       5.1535      0.00000
     87       5.2532      0.00000
     88       5.3456      0.00000
     89       5.4278      0.00000
     90       5.4548      0.00000
     91       5.5459      0.00000
     92       5.6318      0.00000
     93       5.7228      0.00000
     94       5.8051      0.00000
     95       5.8838      0.00000
     96       5.9754      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.5117      2.00000
      2     -59.4077      2.00000
      3     -59.3190      2.00000
      4     -59.2289      2.00000
      5     -59.1388      2.00000
      6     -59.0557      2.00000
      7     -28.3942      2.00000
      8     -28.3067      2.00000
      9     -28.2939      2.00000
     10     -28.2065      2.00000
     11     -28.2047      2.00000
     12     -28.1885      2.00000
     13     -28.1170      2.00000
     14     -28.1148      2.00000
     15     -28.0877      2.00000
     16     -28.0272      2.00000
     17     -28.0248      2.00000
     18     -27.9984      2.00000
     19     -27.9373      2.00000
     20     -27.9372      2.00000
     21     -27.9085      2.00000
     22     -27.8517      2.00000
     23     -27.8185      2.00000
     24     -27.7335      2.00000
     25     -12.1976      2.00000
     26     -12.0845      2.00000
     27     -11.9984      2.00000
     28     -11.9167      2.00000
     29     -11.8374      2.00000
     30     -11.7962      2.00000
     31     -11.7076      2.00000
     32     -11.6653      2.00000
     33     -11.5938      2.00000
     34     -11.5073      2.00000
     35     -11.4113      2.00000
     36     -11.2883      2.00000
     37      -3.8185      2.00000
     38      -3.6633      2.00000
     39      -3.6110      2.00000
     40      -3.5196      2.00000
     41      -3.4295      2.00000
     42      -3.3867      2.00000
     43      -3.3114      2.00000
     44      -3.2712      2.00000
     45      -3.1936      2.00000
     46      -3.1063      2.00000
     47      -3.0352      2.00000
     48      -3.0060      2.00000
     49      -2.8116      2.00000
     50      -2.6880      2.00000
     51      -2.6082      2.00000
     52      -2.5849      2.00000
     53      -2.4828      2.00000
     54      -2.3673      2.00000
     55      -1.9916      2.00000
     56      -1.8110      2.00000
     57      -1.6919      2.00000
     58      -1.5898      2.00000
     59      -1.4739      2.00000
     60      -1.3225      2.00000
     61      -1.2263      2.00000
     62      -1.1310      2.00000
     63      -1.0417      2.00000
     64      -0.9538      2.00000
     65      -0.9374      2.00000
     66      -0.8541      2.00000
     67      -0.7762      2.00000
     68      -0.7062      2.00000
     69      -0.6586      2.00000
     70      -0.5561      2.00000
     71      -0.4525      2.00000
     72      -0.2925      2.00000
     73       2.0583      2.00000
     74       2.1539      2.00000
     75       2.2442      2.00000
     76       2.3334      2.00000
     77       2.4249      2.00000
     78       2.5404      2.00000
     79       3.7724      0.00000
     80       3.9827      0.00000
     81       4.1750      0.00000
     82       4.3900      0.00000
     83       4.6171      0.00000
     84       4.8604      0.00000
     85       5.0981      0.00000
     86       5.2591      0.00000
     87       5.3507      0.00000
     88       5.4397      0.00000
     89       5.5321      0.00000
     90       5.6523      0.00000
     91       5.8548      0.00000
     92       5.9936      0.00000
     93       6.0806      0.00000
     94       6.1706      0.00000
     95       6.2567      0.00000
     96       6.3236      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.5104      2.00000
      2     -59.4064      2.00000
      3     -59.3177      2.00000
      4     -59.2276      2.00000
      5     -59.1375      2.00000
      6     -59.0545      2.00000
      7     -28.3852      2.00000
      8     -28.3327      2.00000
      9     -28.2848      2.00000
     10     -28.2326      2.00000
     11     -28.2034      2.00000
     12     -28.1957      2.00000
     13     -28.1432      2.00000
     14     -28.1057      2.00000
     15     -28.1026      2.00000
     16     -28.0534      2.00000
     17     -28.0157      2.00000
     18     -28.0133      2.00000
     19     -27.9634      2.00000
     20     -27.9283      2.00000
     21     -27.9235      2.00000
     22     -27.8778      2.00000
     23     -27.8334      2.00000
     24     -27.7484      2.00000
     25     -11.9357      2.00000
     26     -11.8300      2.00000
     27     -11.7493      2.00000
     28     -11.6845      2.00000
     29     -11.6389      2.00000
     30     -11.5820      2.00000
     31     -11.5425      2.00000
     32     -11.4804      2.00000
     33     -11.4238      2.00000
     34     -11.3604      2.00000
     35     -11.2762      2.00000
     36     -11.1640      2.00000
     37      -4.1096      2.00000
     38      -4.0509      2.00000
     39      -3.9600      2.00000
     40      -3.8717      2.00000
     41      -3.7826      2.00000
     42      -3.6356      2.00000
     43      -3.5539      2.00000
     44      -3.4879      2.00000
     45      -3.4052      2.00000
     46      -3.3261      2.00000
     47      -3.2401      2.00000
     48      -3.0980      2.00000
     49      -3.0380      2.00000
     50      -2.8929      2.00000
     51      -2.7598      2.00000
     52      -2.6350      2.00000
     53      -2.4985      2.00000
     54      -2.3071      2.00000
     55      -2.0456      2.00000
     56      -1.9010      2.00000
     57      -1.8079      2.00000
     58      -1.7156      2.00000
     59      -1.6144      2.00000
     60      -1.5455      2.00000
     61      -1.4756      2.00000
     62      -1.4374      2.00000
     63      -1.3462      2.00000
     64      -1.2538      2.00000
     65      -1.1481      2.00000
     66      -1.1154      2.00000
     67      -1.0037      2.00000
     68      -0.9537      2.00000
     69      -0.8379      2.00000
     70      -0.7367      2.00000
     71      -0.6317      2.00000
     72      -0.4728      2.00000
     73       2.0745      2.00000
     74       2.1665      2.00000
     75       2.2576      2.00000
     76       2.3467      2.00000
     77       2.4368      2.00000
     78       2.5472      2.00000
     79       4.1076      0.00000
     80       4.2972      0.00000
     81       4.4659      0.00000
     82       4.6550      0.00000
     83       4.8667      0.00000
     84       5.0860      0.00000
     85       5.1970      0.00000
     86       5.2996      0.00000
     87       5.3967      0.00000
     88       5.4862      0.00000
     89       5.5798      0.00000
     90       5.7261      0.00000
     91       6.1133      0.00000
     92       6.2407      0.00000
     93       6.3149      0.00000
     94       6.3997      0.00000
     95       6.4511      0.00000
     96       6.5457      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.5094      2.00000
      2     -59.4054      2.00000
      3     -59.3168      2.00000
      4     -59.2266      2.00000
      5     -59.1365      2.00000
      6     -59.0535      2.00000
      7     -28.3785      2.00000
      8     -28.3517      2.00000
      9     -28.2781      2.00000
     10     -28.2516      2.00000
     11     -28.2147      2.00000
     12     -28.1890      2.00000
     13     -28.1622      2.00000
     14     -28.1140      2.00000
     15     -28.0990      2.00000
     16     -28.0724      2.00000
     17     -28.0247      2.00000
     18     -28.0090      2.00000
     19     -27.9824      2.00000
     20     -27.9348      2.00000
     21     -27.9217      2.00000
     22     -27.8968      2.00000
     23     -27.8448      2.00000
     24     -27.7598      2.00000
     25     -11.7199      2.00000
     26     -11.6232      2.00000
     27     -11.5624      2.00000
     28     -11.5211      2.00000
     29     -11.4710      2.00000
     30     -11.4333      2.00000
     31     -11.3812      2.00000
     32     -11.3428      2.00000
     33     -11.2872      2.00000
     34     -11.2219      2.00000
     35     -11.1622      2.00000
     36     -11.0666      2.00000
     37      -4.4553      2.00000
     38      -4.3783      2.00000
     39      -4.2915      2.00000
     40      -4.2030      2.00000
     41      -4.1124      2.00000
     42      -3.9632      2.00000
     43      -3.8244      2.00000
     44      -3.7535      2.00000
     45      -3.6755      2.00000
     46      -3.5848      2.00000
     47      -3.4918      2.00000
     48      -3.3230      2.00000
     49      -2.9210      2.00000
     50      -2.7688      2.00000
     51      -2.6489      2.00000
     52      -2.5332      2.00000
     53      -2.3990      2.00000
     54      -2.2048      2.00000
     55      -2.0626      2.00000
     56      -1.9748      2.00000
     57      -1.8837      2.00000
     58      -1.7956      2.00000
     59      -1.7681      2.00000
     60      -1.7026      2.00000
     61      -1.6454      2.00000
     62      -1.5821      2.00000
     63      -1.5411      2.00000
     64      -1.4420      2.00000
     65      -1.3340      2.00000
     66      -1.2462      2.00000
     67      -1.1971      2.00000
     68      -1.0854      2.00000
     69      -0.9740      2.00000
     70      -0.8754      2.00000
     71      -0.7738      2.00000
     72      -0.6248      2.00000
     73       2.1146      2.00000
     74       2.2146      2.00000
     75       2.3058      2.00000
     76       2.3950      2.00000
     77       2.4856      2.00000
     78       2.6017      2.00000
     79       4.5437      0.00000
     80       4.7001      0.00000
     81       4.8328      0.00000
     82       4.9676      0.00000
     83       5.0796      0.00000
     84       5.1829      0.00000
     85       5.2772      0.00000
     86       5.4093      0.00000
     87       5.4709      0.00000
     88       5.5261      0.00000
     89       5.6164      0.00000
     90       5.7780      0.00000
     91       5.9733      0.00000
     92       6.1204      0.00000
     93       6.2373      0.00000
     94       6.3473      0.00000
     95       6.4442      0.00000
     96       6.5453      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.5089      2.00000
      2     -59.4049      2.00000
      3     -59.3163      2.00000
      4     -59.2261      2.00000
      5     -59.1360      2.00000
      6     -59.0530      2.00000
      7     -28.3750      2.00000
      8     -28.3616      2.00000
      9     -28.2745      2.00000
     10     -28.2616      2.00000
     11     -28.2208      2.00000
     12     -28.1854      2.00000
     13     -28.1721      2.00000
     14     -28.1201      2.00000
     15     -28.0954      2.00000
     16     -28.0823      2.00000
     17     -28.0308      2.00000
     18     -28.0054      2.00000
     19     -27.9923      2.00000
     20     -27.9409      2.00000
     21     -27.9181      2.00000
     22     -27.9067      2.00000
     23     -27.8509      2.00000
     24     -27.7658      2.00000
     25     -11.5938      2.00000
     26     -11.5058      2.00000
     27     -11.4750      2.00000
     28     -11.4237      2.00000
     29     -11.3946      2.00000
     30     -11.3332      2.00000
     31     -11.3046      2.00000
     32     -11.2437      2.00000
     33     -11.2154      2.00000
     34     -11.1474      2.00000
     35     -11.0884      2.00000
     36     -11.0111      2.00000
     37      -4.6478      2.00000
     38      -4.5631      2.00000
     39      -4.4775      2.00000
     40      -4.3891      2.00000
     41      -4.2974      2.00000
     42      -4.1462      2.00000
     43      -3.9904      2.00000
     44      -3.9148      2.00000
     45      -3.8337      2.00000
     46      -3.7426      2.00000
     47      -3.6479      2.00000
     48      -3.4866      2.00000
     49      -2.8002      2.00000
     50      -2.6636      2.00000
     51      -2.5551      2.00000
     52      -2.4536      2.00000
     53      -2.3315      2.00000
     54      -2.1398      2.00000
     55      -2.0936      2.00000
     56      -2.0158      2.00000
     57      -1.9501      2.00000
     58      -1.8808      2.00000
     59      -1.8264      2.00000
     60      -1.7748      2.00000
     61      -1.7159      2.00000
     62      -1.6743      2.00000
     63      -1.5974      2.00000
     64      -1.5129      2.00000
     65      -1.4159      2.00000
     66      -1.3201      2.00000
     67      -1.2838      2.00000
     68      -1.1550      2.00000
     69      -1.0480      2.00000
     70      -0.9532      2.00000
     71      -0.8504      2.00000
     72      -0.7190      2.00000
     73       2.1537      2.00000
     74       2.2620      2.00000
     75       2.3543      2.00000
     76       2.4437      2.00000
     77       2.5364      2.00000
     78       2.6620      2.00000
     79       4.8567      0.00000
     80       4.9923      0.00000
     81       5.0872      0.00000
     82       5.1708      0.00000
     83       5.1966      0.00000
     84       5.3150      0.00000
     85       5.3405      0.00000
     86       5.4520      0.00000
     87       5.5436      0.00000
     88       5.6270      0.00000
     89       5.6765      0.00000
     90       5.8395      0.00000
     91       5.9620      0.00000
     92       6.0593      0.00000
     93       6.1558      0.00000
     94       6.2346      0.00000
     95       6.3128      0.00000
     96       6.3698      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.5104      2.00000
      2     -59.4064      2.00000
      3     -59.3178      2.00000
      4     -59.2276      2.00000
      5     -59.1375      2.00000
      6     -59.0545      2.00000
      7     -28.3856      2.00000
      8     -28.3256      2.00000
      9     -28.2852      2.00000
     10     -28.2255      2.00000
     11     -28.2089      2.00000
     12     -28.1960      2.00000
     13     -28.1361      2.00000
     14     -28.1081      2.00000
     15     -28.1061      2.00000
     16     -28.0463      2.00000
     17     -28.0188      2.00000
     18     -28.0161      2.00000
     19     -27.9562      2.00000
     20     -27.9290      2.00000
     21     -27.9287      2.00000
     22     -27.8707      2.00000
     23     -27.8389      2.00000
     24     -27.7539      2.00000
     25     -11.9499      2.00000
     26     -11.8435      2.00000
     27     -11.7622      2.00000
     28     -11.6954      2.00000
     29     -11.6494      2.00000
     30     -11.5921      2.00000
     31     -11.5511      2.00000
     32     -11.4880      2.00000
     33     -11.4327      2.00000
     34     -11.3674      2.00000
     35     -11.2819      2.00000
     36     -11.1690      2.00000
     37      -3.9637      2.00000
     38      -3.9104      2.00000
     39      -3.8217      2.00000
     40      -3.7328      2.00000
     41      -3.6432      2.00000
     42      -3.5049      2.00000
     43      -3.4765      2.00000
     44      -3.4004      2.00000
     45      -3.3137      2.00000
     46      -3.2605      2.00000
     47      -3.1898      2.00000
     48      -3.0726      2.00000
     49      -2.9996      2.00000
     50      -2.8642      2.00000
     51      -2.7569      2.00000
     52      -2.6547      2.00000
     53      -2.5408      2.00000
     54      -2.3783      2.00000
     55      -2.1271      2.00000
     56      -1.9955      2.00000
     57      -1.9102      2.00000
     58      -1.8240      2.00000
     59      -1.7256      2.00000
     60      -1.7104      2.00000
     61      -1.6123      2.00000
     62      -1.5946      2.00000
     63      -1.5266      2.00000
     64      -1.4354      2.00000
     65      -1.3394      2.00000
     66      -1.2019      2.00000
     67      -1.1064      2.00000
     68      -0.9451      2.00000
     69      -0.8286      2.00000
     70      -0.7271      2.00000
     71      -0.6185      2.00000
     72      -0.4600      2.00000
     73       2.1744      2.00000
     74       2.2670      2.00000
     75       2.3579      2.00000
     76       2.4470      2.00000
     77       2.5377      2.00000
     78       2.6475      2.00000
     79       3.9629      0.00000
     80       4.1599      0.00000
     81       4.3403      0.00000
     82       4.5463      0.00000
     83       4.7765      0.00000
     84       5.0189      0.00000
     85       5.1170      0.00000
     86       5.2219      0.00000
     87       5.3246      0.00000
     88       5.4128      0.00000
     89       5.5065      0.00000
     90       5.6434      0.00000
     91       6.2897      0.00000
     92       6.3541      0.00000
     93       6.4363      0.00000
     94       6.5149      0.00000
     95       6.5689      0.00000
     96       6.6329      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.5094      2.00000
      2     -59.4054      2.00000
      3     -59.3168      2.00000
      4     -59.2266      2.00000
      5     -59.1365      2.00000
      6     -59.0535      2.00000
      7     -28.3785      2.00000
      8     -28.3388      2.00000
      9     -28.2781      2.00000
     10     -28.2387      2.00000
     11     -28.2277      2.00000
     12     -28.1889      2.00000
     13     -28.1493      2.00000
     14     -28.1271      2.00000
     15     -28.0990      2.00000
     16     -28.0594      2.00000
     17     -28.0378      2.00000
     18     -28.0090      2.00000
     19     -27.9694      2.00000
     20     -27.9479      2.00000
     21     -27.9216      2.00000
     22     -27.8838      2.00000
     23     -27.8579      2.00000
     24     -27.7728      2.00000
     25     -11.7283      2.00000
     26     -11.6303      2.00000
     27     -11.5674      2.00000
     28     -11.5259      2.00000
     29     -11.4735      2.00000
     30     -11.4377      2.00000
     31     -11.3838      2.00000
     32     -11.3469      2.00000
     33     -11.2886      2.00000
     34     -11.2238      2.00000
     35     -11.1628      2.00000
     36     -11.0661      2.00000
     37      -4.2020      2.00000
     38      -4.1437      2.00000
     39      -4.0542      2.00000
     40      -3.9653      2.00000
     41      -3.8766      2.00000
     42      -3.7373      2.00000
     43      -3.6727      2.00000
     44      -3.6131      2.00000
     45      -3.5420      2.00000
     46      -3.4542      2.00000
     47      -3.3615      2.00000
     48      -3.2079      2.00000
     49      -2.9590      2.00000
     50      -2.8127      2.00000
     51      -2.7004      2.00000
     52      -2.6055      2.00000
     53      -2.5144      2.00000
     54      -2.3670      2.00000
     55      -2.2057      2.00000
     56      -2.1575      2.00000
     57      -2.0878      2.00000
     58      -2.0433      2.00000
     59      -1.9968      2.00000
     60      -1.9568      2.00000
     61      -1.9085      2.00000
     62      -1.8765      2.00000
     63      -1.8115      2.00000
     64      -1.7724      2.00000
     65      -1.6969      2.00000
     66      -1.5867      2.00000
     67      -1.2308      2.00000
     68      -1.0785      2.00000
     69      -0.9679      2.00000
     70      -0.8708      2.00000
     71      -0.7669      2.00000
     72      -0.6174      2.00000
     73       2.3094      2.00000
     74       2.4005      2.00000
     75       2.4914      2.00000
     76       2.5805      2.00000
     77       2.6702      2.00000
     78       2.7769      2.00000
     79       4.3259      0.00000
     80       4.4872      0.00000
     81       4.6277      0.00000
     82       4.7774      0.00000
     83       4.9278      0.00000
     84       4.9997      0.00000
     85       5.1260      0.00000
     86       5.2604      0.00000
     87       5.2782      0.00000
     88       5.3810      0.00000
     89       5.4888      0.00000
     90       5.6435      0.00000
     91       6.3054      0.00000
     92       6.4283      0.00000
     93       6.4992      0.00000
     94       6.5854      0.00000
     95       6.6461      0.00000
     96       6.7224      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.5088      2.00000
      2     -59.4047      2.00000
      3     -59.3161      2.00000
      4     -59.2259      2.00000
      5     -59.1358      2.00000
      6     -59.0528      2.00000
      7     -28.3739      2.00000
      8     -28.3462      2.00000
      9     -28.2735      2.00000
     10     -28.2462      2.00000
     11     -28.2413      2.00000
     12     -28.1843      2.00000
     13     -28.1567      2.00000
     14     -28.1406      2.00000
     15     -28.0943      2.00000
     16     -28.0669      2.00000
     17     -28.0513      2.00000
     18     -28.0044      2.00000
     19     -27.9769      2.00000
     20     -27.9614      2.00000
     21     -27.9171      2.00000
     22     -27.8913      2.00000
     23     -27.8714      2.00000
     24     -27.7863      2.00000
     25     -11.5696      2.00000
     26     -11.4819      2.00000
     27     -11.4554      2.00000
     28     -11.4033      2.00000
     29     -11.3733      2.00000
     30     -11.3122      2.00000
     31     -11.2837      2.00000
     32     -11.2226      2.00000
     33     -11.1947      2.00000
     34     -11.1286      2.00000
     35     -11.0664      2.00000
     36     -10.9939      2.00000
     37      -4.3766      2.00000
     38      -4.3006      2.00000
     39      -4.2149      2.00000
     40      -4.1266      2.00000
     41      -4.0366      2.00000
     42      -3.8911      2.00000
     43      -3.8502      2.00000
     44      -3.7947      2.00000
     45      -3.7136      2.00000
     46      -3.6231      2.00000
     47      -3.5306      2.00000
     48      -3.3840      2.00000
     49      -2.8415      2.00000
     50      -2.7206      2.00000
     51      -2.6312      2.00000
     52      -2.5578      2.00000
     53      -2.4757      2.00000
     54      -2.4289      2.00000
     55      -2.3404      2.00000
     56      -2.3250      2.00000
     57      -2.2647      2.00000
     58      -2.2075      2.00000
     59      -2.1596      2.00000
     60      -2.0935      2.00000
     61      -2.0667      2.00000
     62      -1.9984      2.00000
     63      -1.9300      2.00000
     64      -1.8855      2.00000
     65      -1.8221      2.00000
     66      -1.7568      2.00000
     67      -1.3084      2.00000
     68      -1.1631      2.00000
     69      -1.0620      2.00000
     70      -0.9694      2.00000
     71      -0.8703      2.00000
     72      -0.7357      2.00000
     73       2.4298      2.00000
     74       2.5337      2.00000
     75       2.6250      2.00000
     76       2.7143      2.00000
     77       2.8055      2.00000
     78       2.9246      2.00000
     79       4.7027      0.00000
     80       4.7960      0.00000
     81       4.8810      0.00000
     82       4.9241      0.00000
     83       4.9892      0.00000
     84       5.0814      0.00000
     85       5.1440      0.00000
     86       5.2815      0.00000
     87       5.3645      0.00000
     88       5.4434      0.00000
     89       5.5256      0.00000
     90       5.6643      0.00000
     91       6.0222      0.00000
     92       6.1131      0.00000
     93       6.2247      0.00000
     94       6.3204      0.00000
     95       6.4275      0.00000
     96       6.4731      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.5085      2.00000
      2     -59.4045      2.00000
      3     -59.3159      2.00000
      4     -59.2257      2.00000
      5     -59.1356      2.00000
      6     -59.0526      2.00000
      7     -28.3723      2.00000
      8     -28.3485      2.00000
      9     -28.2719      2.00000
     10     -28.2485      2.00000
     11     -28.2462      2.00000
     12     -28.1827      2.00000
     13     -28.1591      2.00000
     14     -28.1456      2.00000
     15     -28.0927      2.00000
     16     -28.0693      2.00000
     17     -28.0562      2.00000
     18     -28.0028      2.00000
     19     -27.9792      2.00000
     20     -27.9664      2.00000
     21     -27.9155      2.00000
     22     -27.8936      2.00000
     23     -27.8764      2.00000
     24     -27.7912      2.00000
     25     -11.5101      2.00000
     26     -11.4320      2.00000
     27     -11.4142      2.00000
     28     -11.3716      2.00000
     29     -11.3250      2.00000
     30     -11.2787      2.00000
     31     -11.2361      2.00000
     32     -11.1892      2.00000
     33     -11.1475      2.00000
     34     -11.0993      2.00000
     35     -11.0313      2.00000
     36     -10.9656      2.00000
     37      -4.4403      2.00000
     38      -4.3569      2.00000
     39      -4.2722      2.00000
     40      -4.1843      2.00000
     41      -4.0935      2.00000
     42      -3.9448      2.00000
     43      -3.9172      2.00000
     44      -3.8599      2.00000
     45      -3.7764      2.00000
     46      -3.6856      2.00000
     47      -3.5928      2.00000
     48      -3.4484      2.00000
     49      -2.8156      2.00000
     50      -2.6695      2.00000
     51      -2.6121      2.00000
     52      -2.5531      2.00000
     53      -2.5284      2.00000
     54      -2.4366      2.00000
     55      -2.4176      2.00000
     56      -2.3717      2.00000
     57      -2.2782      2.00000
     58      -2.2566      2.00000
     59      -2.2519      2.00000
     60      -2.1506      2.00000
     61      -2.1137      2.00000
     62      -2.0214      2.00000
     63      -1.9441      2.00000
     64      -1.9180      2.00000
     65      -1.8410      2.00000
     66      -1.7857      2.00000
     67      -1.3357      2.00000
     68      -1.1909      2.00000
     69      -1.0958      2.00000
     70      -1.0051      2.00000
     71      -0.9064      2.00000
     72      -0.7819      2.00000
     73       2.4834      2.00000
     74       2.5928      2.00000
     75       2.6855      2.00000
     76       2.7749      2.00000
     77       2.8678      2.00000
     78       2.9949      2.00000
     79       4.7430      0.00000
     80       4.8512      0.00000
     81       4.9244      0.00000
     82       5.0129      0.00000
     83       5.1127      0.00000
     84       5.2496      0.00000
     85       5.3154      0.00000
     86       5.3387      0.00000
     87       5.4105      0.00000
     88       5.4990      0.00000
     89       5.6161      0.00000
     90       5.6850      0.00000
     91       5.8096      0.00000
     92       5.8674      0.00000
     93       6.0185      0.00000
     94       6.0803      0.00000
     95       6.2462      0.00000
     96       6.2798      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.5087      2.00000
      2     -59.4047      2.00000
      3     -59.3161      2.00000
      4     -59.2259      2.00000
      5     -59.1358      2.00000
      6     -59.0528      2.00000
      7     -28.3736      2.00000
      8     -28.3381      2.00000
      9     -28.2731      2.00000
     10     -28.2511      2.00000
     11     -28.2380      2.00000
     12     -28.1840      2.00000
     13     -28.1505      2.00000
     14     -28.1486      2.00000
     15     -28.0940      2.00000
     16     -28.0612      2.00000
     17     -28.0588      2.00000
     18     -28.0041      2.00000
     19     -27.9713      2.00000
     20     -27.9688      2.00000
     21     -27.9167      2.00000
     22     -27.8832      2.00000
     23     -27.8813      2.00000
     24     -27.7962      2.00000
     25     -11.5619      2.00000
     26     -11.4741      2.00000
     27     -11.4487      2.00000
     28     -11.3964      2.00000
     29     -11.3661      2.00000
     30     -11.3052      2.00000
     31     -11.2765      2.00000
     32     -11.2156      2.00000
     33     -11.1876      2.00000
     34     -11.1221      2.00000
     35     -11.0588      2.00000
     36     -10.9879      2.00000
     37      -4.2161      2.00000
     38      -4.1540      2.00000
     39      -4.0694      2.00000
     40      -3.9798      2.00000
     41      -3.8908      2.00000
     42      -3.7707      2.00000
     43      -3.7552      2.00000
     44      -3.7313      2.00000
     45      -3.6509      2.00000
     46      -3.5615      2.00000
     47      -3.4679      2.00000
     48      -3.3359      2.00000
     49      -2.9133      2.00000
     50      -2.8302      2.00000
     51      -2.7260      2.00000
     52      -2.7027      2.00000
     53      -2.6163      2.00000
     54      -2.5639      2.00000
     55      -2.5132      2.00000
     56      -2.4417      2.00000
     57      -2.3979      2.00000
     58      -2.3398      2.00000
     59      -2.2680      2.00000
     60      -2.2093      2.00000
     61      -2.1722      2.00000
     62      -2.1177      2.00000
     63      -2.0464      2.00000
     64      -1.9750      2.00000
     65      -1.9355      2.00000
     66      -1.8972      2.00000
     67      -1.2966      2.00000
     68      -1.1639      2.00000
     69      -1.0636      2.00000
     70      -0.9719      2.00000
     71      -0.8753      2.00000
     72      -0.7410      2.00000
     73       2.5554      2.00000
     74       2.6526      2.00000
     75       2.7426      2.00000
     76       2.8318      2.00000
     77       2.9220      2.00000
     78       3.0323      2.00000
     79       4.6188      0.00000
     80       4.6744      0.00000
     81       4.7860      0.00000
     82       4.8060      0.00000
     83       4.8841      0.00000
     84       4.9811      0.00000
     85       5.0318      0.00000
     86       5.1727      0.00000
     87       5.2553      0.00000
     88       5.3252      0.00000
     89       5.4054      0.00000
     90       5.5592      0.00000
     91       6.0735      0.00000
     92       6.2274      0.00000
     93       6.3401      0.00000
     94       6.4264      0.00000
     95       6.4920      0.00000
     96       6.5509      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.5083      2.00000
      2     -59.4043      2.00000
      3     -59.3157      2.00000
      4     -59.2255      2.00000
      5     -59.1354      2.00000
      6     -59.0524      2.00000
      7     -28.3709      2.00000
      8     -28.3342      2.00000
      9     -28.2705      2.00000
     10     -28.2671      2.00000
     11     -28.2342      2.00000
     12     -28.1813      2.00000
     13     -28.1665      2.00000
     14     -28.1447      2.00000
     15     -28.0913      2.00000
     16     -28.0772      2.00000
     17     -28.0549      2.00000
     18     -28.0014      2.00000
     19     -27.9873      2.00000
     20     -27.9649      2.00000
     21     -27.9141      2.00000
     22     -27.8973      2.00000
     23     -27.8793      2.00000
     24     -27.8121      2.00000
     25     -11.4655      2.00000
     26     -11.3982      2.00000
     27     -11.3785      2.00000
     28     -11.3455      2.00000
     29     -11.2858      2.00000
     30     -11.2525      2.00000
     31     -11.1968      2.00000
     32     -11.1632      2.00000
     33     -11.1080      2.00000
     34     -11.0741      2.00000
     35     -11.0022      2.00000
     36     -10.9391      2.00000
     37      -4.1905      2.00000
     38      -4.1189      2.00000
     39      -4.0392      2.00000
     40      -3.9514      2.00000
     41      -3.8631      2.00000
     42      -3.8206      2.00000
     43      -3.7957      2.00000
     44      -3.7283      2.00000
     45      -3.7011      2.00000
     46      -3.6130      2.00000
     47      -3.5186      2.00000
     48      -3.4044      2.00000
     49      -3.0420      2.00000
     50      -3.0105      2.00000
     51      -2.9288      2.00000
     52      -2.8466      2.00000
     53      -2.7617      2.00000
     54      -2.7212      2.00000
     55      -2.6558      2.00000
     56      -2.6157      2.00000
     57      -2.5476      2.00000
     58      -2.4465      2.00000
     59      -2.4208      2.00000
     60      -2.3832      2.00000
     61      -2.2346      2.00000
     62      -2.1500      2.00000
     63      -2.1089      2.00000
     64      -2.0541      2.00000
     65      -1.9686      2.00000
     66      -1.9040      2.00000
     67      -1.3236      2.00000
     68      -1.2071      2.00000
     69      -1.1168      2.00000
     70      -1.0271      2.00000
     71      -0.9344      2.00000
     72      -0.8168      2.00000
     73       2.7414      2.00000
     74       2.8442      2.00000
     75       2.9350      2.00000
     76       3.0242      2.00000
     77       3.1152      2.00000
     78       3.2352      2.00000
     79       4.6391      0.00000
     80       4.6926      0.00000
     81       4.7690      0.00000
     82       4.8605      0.00000
     83       4.9484      0.00000
     84       5.0319      0.00000
     85       5.1064      0.00000
     86       5.1520      0.00000
     87       5.2009      0.00000
     88       5.2928      0.00000
     89       5.4185      0.00000
     90       5.4511      0.00000
     91       5.7502      0.00000
     92       5.9463      0.00000
     93       6.0330      0.00000
     94       6.1911      0.00000
     95       6.2852      0.00000
     96       6.3739      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.5082      2.00000
      2     -59.4042      2.00000
      3     -59.3155      2.00000
      4     -59.2253      2.00000
      5     -59.1353      2.00000
      6     -59.0523      2.00000
      7     -28.3699      2.00000
      8     -28.3253      2.00000
      9     -28.2808      2.00000
     10     -28.2694      2.00000
     11     -28.2253      2.00000
     12     -28.1803      2.00000
     13     -28.1802      2.00000
     14     -28.1358      2.00000
     15     -28.0909      2.00000
     16     -28.0903      2.00000
     17     -28.0460      2.00000
     18     -28.0010      2.00000
     19     -28.0003      2.00000
     20     -27.9560      2.00000
     21     -27.9130      2.00000
     22     -27.9110      2.00000
     23     -27.8703      2.00000
     24     -27.8259      2.00000
     25     -11.4268      2.00000
     26     -11.3732      2.00000
     27     -11.3536      2.00000
     28     -11.3206      2.00000
     29     -11.2584      2.00000
     30     -11.2283      2.00000
     31     -11.1689      2.00000
     32     -11.1397      2.00000
     33     -11.0795      2.00000
     34     -11.0511      2.00000
     35     -10.9836      2.00000
     36     -10.9170      2.00000
     37      -4.0211      2.00000
     38      -4.0108      2.00000
     39      -3.9223      2.00000
     40      -3.8308      2.00000
     41      -3.7816      2.00000
     42      -3.7650      2.00000
     43      -3.7430      2.00000
     44      -3.6687      2.00000
     45      -3.6228      2.00000
     46      -3.5795      2.00000
     47      -3.4625      2.00000
     48      -3.4175      2.00000
     49      -3.2681      2.00000
     50      -3.2557      2.00000
     51      -3.1729      2.00000
     52      -3.0830      2.00000
     53      -2.9840      2.00000
     54      -2.8616      2.00000
     55      -2.8262      2.00000
     56      -2.7252      2.00000
     57      -2.6374      2.00000
     58      -2.5460      2.00000
     59      -2.4719      2.00000
     60      -2.4303      2.00000
     61      -2.2475      2.00000
     62      -2.1864      2.00000
     63      -2.1634      2.00000
     64      -2.0733      2.00000
     65      -1.9830      2.00000
     66      -1.9104      2.00000
     67      -1.3217      2.00000
     68      -1.2240      2.00000
     69      -1.1362      2.00000
     70      -1.0466      2.00000
     71      -0.9563      2.00000
     72      -0.8482      2.00000
     73       2.8993      2.00000
     74       2.9945      2.00000
     75       3.0846      2.00000
     76       3.1737      2.00000
     77       3.2629      2.00000
     78       3.3803      1.99948
     79       4.5743      0.00000
     80       4.6413      0.00000
     81       4.7235      0.00000
     82       4.8161      0.00000
     83       4.8902      0.00000
     84       4.9035      0.00000
     85       4.9907      0.00000
     86       5.0792      0.00000
     87       5.1383      0.00000
     88       5.1793      0.00000
     89       5.2549      0.00000
     90       5.3610      0.00000
     91       5.8600      0.00000
     92       5.9669      0.00000
     93       5.9870      0.00000
     94       6.1824      0.00000
     95       6.1958      0.00000
     96       6.2352      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
 65.836  69.460   0.000   0.082  -0.000   0.000   0.110  -0.000
 69.460  73.287   0.000   0.086  -0.000   0.000   0.116  -0.000
  0.000   0.000  17.011   0.000  -0.000  22.671   0.000  -0.000
  0.082   0.086   0.000  17.011  -0.000   0.000  22.671  -0.000
 -0.000  -0.000  -0.000  -0.000  17.011  -0.000  -0.000  22.671
  0.000   0.000  22.671   0.000  -0.000  30.224   0.000  -0.000
  0.110   0.116   0.000  22.671  -0.000   0.000  30.224  -0.000
 -0.000  -0.000  -0.000  -0.000  22.671  -0.000  -0.000  30.224
 -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   0.023  -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   0.023
  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
  6.735  -5.040  -0.000  -3.015   0.000   0.000   0.856  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.040   5.252   0.000   2.909  -0.000  -0.000  -0.941   0.000   0.000   0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.928   0.000   0.000  -1.143  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.909   0.000   4.241  -0.000   0.000  -1.265   0.000  -0.000   0.000   0.139  -0.000  -0.000
  0.000   0.000   0.000  -0.000   3.928  -0.000   0.000  -1.143   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.143   0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.856  -0.941   0.000  -1.265   0.000   0.000   0.488   0.000   0.000  -0.000  -0.072  -0.000   0.000
  0.000   0.000  -0.000   0.000  -1.143   0.000   0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000  -0.000   0.171  -0.000   0.000  -0.045  -0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.436
    2        1.513   2.850   0.078   4.441
    3        1.512   2.854   0.078   4.443
    4        1.513   2.850   0.078   4.441
    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   4.441
    9        1.511   2.853   0.077   4.442
   10        1.513   2.850   0.078   4.441
   11        1.511   2.853   0.077   4.442
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.600   9.645
   14        2.070   5.975   1.605   9.650
   15        2.070   5.974   1.604   9.649
   16        2.070   5.975   1.605   9.650
   17        2.070   5.975   1.605   9.650
   18        2.070   5.974   1.601   9.645
--------------------------------------------------
tot         30.563  70.071  10.542 111.176
 
    CHARGE:  cpu time    0.7340: real time    0.7354
    FORLOC:  cpu time    0.0115: real time    0.0115
    FORNL :  cpu time    6.2739: real time    6.2866
    STRESS:  cpu time   19.7475: real time   19.7871
    FORCOR:  cpu time    0.1044: real time    0.1047
    FORHAR:  cpu time    0.0338: real time    0.0338
    MIXING:  cpu time    0.0059: real time    0.0059
    OFIELD:  cpu time    0.0002: real time    0.0002

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

         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)   -5.47480

 E6    (eV) :    -2.1975
 E8    (eV) :    -3.2773
 % E8        : 59.86
    FORVDW:  cpu time    0.0722: real time    0.0725

  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  344855.49901344855.49901************    -0.00000    -0.00000     0.00000
  Hartree347503.50895347503.50895************     0.00000     0.00000    -0.00000
  E(xc)    -663.85107  -663.85107  -665.25894    -0.00000    -0.00000     0.00000
  Local  ************************695332.77535    -0.00013     0.00000    -0.00000
  n-local  1360.79379  1369.66375  1382.02029   -25.92168     0.24946    -0.03028
  augment  -408.32983  -408.32967  -409.05488     0.00014    -0.00000     0.00000
  Kinetic  2334.90792  2385.51586  2320.43603   -73.42012    -0.71538    -2.44415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.99280    -4.99280    -5.05885     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      42.04581    42.04581    46.24830     0.00000     0.00000     0.00000
  in kB      75.55617    75.55617    83.10804     0.00000     0.00000     0.00000
  external pressure =       78.07 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
 -----------------------------------------------------------------------------------------------
   0.128E-06 -.624E-07 0.442E+04   0.757E-07 -.422E-07 -.442E+04   0.139E-16 0.160E-18 0.788E+00   -.389E-08 0.224E-08 0.951E-02
   0.117E-06 -.229E-07 0.310E+04   0.794E-07 -.443E-07 -.310E+04   0.139E-16 0.136E-16 -.115E+01   -.411E-08 0.237E-08 -.607E-02
   -.740E-06 0.396E-06 0.291E+04   -.151E-06 0.889E-07 -.292E+04   -.867E-18 0.239E-17 0.108E+01   -.380E-08 0.220E-08 0.373E-02
   -.729E-06 0.427E-06 0.159E+04   -.154E-06 0.904E-07 -.159E+04   -.278E-16 0.275E-16 -.111E+01   -.441E-08 0.255E-08 -.753E-02
   0.907E-06 -.591E-06 0.141E+04   0.818E-07 -.458E-07 -.141E+04   0.108E-18 0.865E-18 0.106E+01   -.325E-08 0.188E-08 0.572E-02
   0.936E-06 -.562E-06 0.911E+02   0.795E-07 -.443E-07 -.882E+02   -.694E-17 0.136E-16 -.113E+01   -.416E-08 0.240E-08 -.830E-02
   0.742E-07 -.114E-06 -.923E+02   0.737E-07 -.411E-07 0.895E+02   0.000E+00 0.757E-18 0.106E+01   -.288E-08 0.167E-08 0.504E-02
   0.843E-07 -.666E-07 -.141E+04   0.792E-07 -.442E-07 0.141E+04   -.694E-17 0.137E-16 -.112E+01   -.410E-08 0.237E-08 -.106E-01
   -.749E-06 0.379E-06 -.160E+04   -.151E-06 0.886E-07 0.159E+04   0.163E-18 0.539E-18 0.105E+01   -.311E-08 0.179E-08 0.730E-02
   -.723E-06 0.423E-06 -.292E+04   -.154E-06 0.906E-07 0.292E+04   -.139E-16 -.231E-18 -.114E+01   -.494E-08 0.285E-08 -.672E-02
   0.944E-06 -.550E-06 -.310E+04   0.820E-07 -.459E-07 0.310E+04   0.434E-18 0.874E-18 0.110E+01   -.395E-08 0.228E-08 0.101E-01
   0.960E-06 -.507E-06 -.442E+04   0.757E-07 -.422E-07 0.442E+04   0.208E-16 -.155E-18 -.764E+00   -.409E-08 0.236E-08 -.155E-01
   -.285E-05 0.160E-05 0.645E+04   -.152E-06 0.849E-07 -.645E+04   0.000E+00 0.200E-21 0.987E-03   0.102E-08 -.589E-09 0.332E-01
   0.285E-05 -.167E-05 0.387E+04   0.297E-06 -.175E-06 -.387E+04   -.347E-17 -.612E-20 -.302E-01   0.111E-08 -.643E-09 -.115E-02
   -.538E-07 0.124E-07 0.129E+04   -.153E-06 0.852E-07 -.129E+04   0.000E+00 -.500E-20 -.246E-01   -.136E-08 0.787E-09 0.291E-04
   -.285E-05 0.163E-05 -.129E+04   -.153E-06 0.855E-07 0.129E+04   0.347E-17 -.548E-20 -.270E-01   -.493E-08 0.285E-08 -.413E-02
   0.288E-05 -.167E-05 -.387E+04   0.297E-06 -.174E-06 0.387E+04   -.347E-17 -.530E-20 -.262E-01   -.428E-08 0.247E-08 0.261E-02
   -.803E-08 0.416E-07 -.645E+04   -.152E-06 0.848E-07 0.645E+04   -.694E-17 -.568E-20 -.280E-01   -.533E-08 0.308E-08 -.292E-01
 -----------------------------------------------------------------------------------------------
   0.118E-05 -.895E-06 0.405E+00   0.730E-13 -.272E-12 0.273E-11   -.175E-16 0.736E-16 -.399E+00   -.605E-07 0.349E-07 -.119E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.945641
      0.00000      0.00000      8.78745        -0.000000      0.000000      1.751636
      1.76964      1.02170     12.02179        -0.000000     -0.000000     -1.721721
      1.76964      1.02170     15.67418        -0.000000      0.000000      1.750833
     -0.00000      2.04340     18.93305        -0.000000     -0.000000     -1.743272
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.737299
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.744650
      0.00000      0.00000     29.50328         0.000000      0.000000      1.749028
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.749493
      1.76964      1.02170     36.41728        -0.000000      0.000000      1.726714
     -0.00000      2.04340     39.66285         0.000000     -0.000000     -1.732943
     -0.00000      2.04340     43.32253        -0.000000      0.000000      1.957394
      1.76964      1.02170      6.96105         0.000000     -0.000000     -0.043288
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001250
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000820
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.007606
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.012046
      0.00000      0.00000     41.49002        -0.000000      0.000000      0.027325
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.005184


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.79327427 eV

  energy  without entropy=     -107.79327340  energy(sigma->0) =     -107.79327383
 


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


    POTLOK:  cpu time    0.3344: real time    0.3348


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


     LOOP+:  cpu time  597.6063: real time  598.8894
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.436
    2        1.513   2.850   0.078   4.441
    3        1.512   2.854   0.078   4.443
    4        1.513   2.850   0.078   4.441
    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   4.441
    9        1.511   2.853   0.077   4.442
   10        1.513   2.850   0.078   4.441
   11        1.511   2.853   0.077   4.442
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.600   9.645
   14        2.070   5.975   1.605   9.650
   15        2.070   5.974   1.604   9.649
   16        2.070   5.975   1.605   9.650
   17        2.070   5.975   1.605   9.650
   18        2.070   5.974   1.601   9.645
--------------------------------------------------
tot         30.563  70.071  10.542 111.176
 

 total amount of memory used by VASP MPI-rank0   113002. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4673. 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):      608.778
                            User time (sec):      585.284
                          System time (sec):       23.493
                         Elapsed time (sec):      610.807
  
                   Maximum memory used (kb):      234160.
                   Average memory used (kb):           0.
  
                          Minor page faults:        70727
                          Major page faults:            0
                 Voluntary context switches:          747
