 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  00:52:23
 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_d6              
  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  0.556-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.600-  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  0.578-  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_d6              

 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  0.55559485
   0.33333333  0.66666667  0.60012335
   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  0.57782662
 
 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 45.66285025
  -0.00000000  2.04339972 49.32252757
   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 47.49001938
 


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


 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   :       9916.73 KBytes
  max/ min on nodes  :       2522.94       2429.23


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   112996. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4667. 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    0.0021: real time    0.0021


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


    POTLOK:  cpu time    0.0890: real time    0.0893
    SETDIJ:  cpu time    0.2206: real time    0.2209
     EDDAV:  cpu time   27.4153: real time   27.4728
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   27.7274: real time   27.7854

 eigenvalue-minimisations  :  8520
 total energy-change (2. order) : 0.1244187E+04  (-0.6600168E+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  =    266521.45521591
  -Hartree energ DENC   =   -277016.46474877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68940667
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00995805
  eigenvalues    EBANDS =      -856.31388655
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1244.18735128 eV

  energy without entropy =     1244.19730934  energy(sigma->0) =     1244.19233031


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




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


     EDDAV:  cpu time   28.5086: real time   28.5681
       DOS:  cpu time    0.0016: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   28.5102: real time   28.5698

 eigenvalue-minimisations  :  9136
 total energy-change (2. order) :-0.1239758E+04  (-0.1209560E+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  =    266521.45521591
  -Hartree energ DENC   =   -277016.46474877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68940667
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00200308
  eigenvalues    EBANDS =     -2096.07952656
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.42966624 eV

  energy without entropy =        4.43166932  energy(sigma->0) =        4.43066778


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




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


     EDDAV:  cpu time   26.4880: real time   26.5440
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   26.4889: real time   26.5449

 eigenvalue-minimisations  :  8384
 total energy-change (2. order) :-0.1074764E+03  (-0.1065936E+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  =    266521.45521591
  -Hartree energ DENC   =   -277016.46474877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68940667
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.55791899
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.04672311 eV

  energy without entropy =     -103.04672311  energy(sigma->0) =     -103.04672311


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




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


     EDDAV:  cpu time   29.1365: real time   29.1982
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   29.1373: real time   29.1989

 eigenvalue-minimisations  :  9536
 total energy-change (2. order) :-0.4310744E+01  (-0.4289987E+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  =    266521.45521591
  -Hartree energ DENC   =   -277016.46474877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68940667
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.86866305
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35746717 eV

  energy without entropy =     -107.35746717  energy(sigma->0) =     -107.35746717


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




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


     EDDAV:  cpu time   29.5591: real time   29.6219
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.6835: real time    0.6848
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   30.2475: real time   30.3116

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.1312894E+00  (-0.1310429E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.8327982 magnetization 

 Broyden mixing:
  rms(total) = 0.23309E+01    rms(broyden)= 0.23309E+01
  rms(prec ) = 0.23349E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277016.46474877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68940667
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.99995248
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48875659 eV

  energy without entropy =     -107.48875659  energy(sigma->0) =     -107.48875659


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




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


    POTLOK:  cpu time    0.0992: real time    0.0995
    SETDIJ:  cpu time    0.2178: real time    0.2180
     EDDAV:  cpu time   25.8064: real time   25.8603
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.6677: real time    0.6689
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   26.7955: real time   26.8510

 eigenvalue-minimisations  :  8352
 total energy-change (2. order) : 0.1858864E+01  (-0.1142422E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.7742196 magnetization 

 Broyden mixing:
  rms(total) = 0.18669E+01    rms(broyden)= 0.18669E+01
  rms(prec ) = 0.18701E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4154
  4.4154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277052.61298338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33137722
  PAW double counting   =      9723.04633179    -9266.96232935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.59700481
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62989295 eV

  energy without entropy =     -105.62989295  energy(sigma->0) =     -105.62989295


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




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


    POTLOK:  cpu time    0.0966: real time    0.0968
    SETDIJ:  cpu time    0.2178: real time    0.2180
     EDDAV:  cpu time   25.2632: real time   25.3153
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6559: real time    0.6571
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   26.2386: real time   26.2923

 eigenvalue-minimisations  :  8136
 total energy-change (2. order) : 0.2919041E+01  (-0.1171795E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4592758 magnetization 

 Broyden mixing:
  rms(total) = 0.71973E+00    rms(broyden)= 0.71973E+00
  rms(prec ) = 0.72129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9601
  1.3591  6.5610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277138.17098975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07155862
  PAW double counting   =     10748.68163832   -10296.52103507
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2074.93673966
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71085207 eV

  energy without entropy =     -102.71085195  energy(sigma->0) =     -102.71085201


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




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


    POTLOK:  cpu time    0.0933: real time    0.0935
    SETDIJ:  cpu time    0.2180: real time    0.2182
     EDDAV:  cpu time   26.9156: real time   26.9709
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7011: real time    0.7024
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   27.9335: real time   27.9905

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) : 0.3274649E-01  (-0.3306512E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2172174 magnetization 

 Broyden mixing:
  rms(total) = 0.49117E+00    rms(broyden)= 0.49117E+00
  rms(prec ) = 0.49250E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5224
  8.1292  1.2190  1.2190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277121.27727333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49097700
  PAW double counting   =     11409.31919369   -10958.98702910
  entropy T*S    EENTRO =        -0.00001185
  eigenvalues    EBANDS =     -2089.38867758
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67810558 eV

  energy without entropy =     -102.67809374  energy(sigma->0) =     -102.67809966


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




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


    POTLOK:  cpu time    0.0986: real time    0.0987
    SETDIJ:  cpu time    0.2195: real time    0.2198
     EDDAV:  cpu time   29.1432: real time   29.2038
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7144: real time    0.7157
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   30.1809: real time   30.2432

 eigenvalue-minimisations  :  9728
 total energy-change (2. order) :-0.1508946E+00  (-0.4654568E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0890220 magnetization 

 Broyden mixing:
  rms(total) = 0.36025E+00    rms(broyden)= 0.36025E+00
  rms(prec ) = 0.36210E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4517
  9.1072  1.0455  1.8270  1.8270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277114.29533316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32945679
  PAW double counting   =     11851.62310074   -11401.97090955
  entropy T*S    EENTRO =        -0.00001203
  eigenvalues    EBANDS =     -2095.68001857
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.82900021 eV

  energy without entropy =     -102.82898817  energy(sigma->0) =     -102.82899419


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.2157: real time    0.2159
     EDDAV:  cpu time   25.2968: real time   25.3478
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7036: real time    0.7048
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   26.3156: real time   26.3684

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.1752880E+00  (-0.1533302E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1245751 magnetization 

 Broyden mixing:
  rms(total) = 0.24745E+00    rms(broyden)= 0.24745E+00
  rms(prec ) = 0.24886E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6870
  9.8658  4.5792  2.0144  0.9879  0.9879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277102.32602082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56730828
  PAW double counting   =     12187.18638434   -11737.05504058
  entropy T*S    EENTRO =        -0.00000069
  eigenvalues    EBANDS =     -2108.19105829
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65371218 eV

  energy without entropy =     -102.65371149  energy(sigma->0) =     -102.65371183


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




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


    POTLOK:  cpu time    0.0954: real time    0.0956
    SETDIJ:  cpu time    0.2174: real time    0.2176
     EDDAV:  cpu time   25.0637: real time   25.1167
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7957: real time    0.7973
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   26.1816: real time   26.2366

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) : 0.2204069E+00  (-0.8702016E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3254556 magnetization 

 Broyden mixing:
  rms(total) = 0.14841E+00    rms(broyden)= 0.14841E+00
  rms(prec ) = 0.14846E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1198
  9.8740  4.5707  2.0758  0.9774  0.9774  0.2432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277094.94284508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19522663
  PAW double counting   =     12480.92456860   -12029.28991264
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.48505831
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43330523 eV

  energy without entropy =     -102.43330522  energy(sigma->0) =     -102.43330523


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




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


    POTLOK:  cpu time    0.1006: real time    0.1007
    SETDIJ:  cpu time    0.2195: real time    0.2198
     EDDAV:  cpu time   27.0619: real time   27.1206
       DOS:  cpu time    0.0012: real time    0.0013
    CHARGE:  cpu time    0.7060: real time    0.7073
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   28.0931: real time   28.1537

 eigenvalue-minimisations  :  8904
 total energy-change (2. order) :-0.9258907E-02  (-0.9011130E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3381547 magnetization 

 Broyden mixing:
  rms(total) = 0.48765E-01    rms(broyden)= 0.48764E-01
  rms(prec ) = 0.49016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7080
  9.3663  4.6960  1.9889  0.9514  0.9514  0.5010  0.5010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277096.02365757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20658270
  PAW double counting   =     12487.22762266   -12035.57742248
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.44040501
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44256414 eV

  energy without entropy =     -102.44256413  energy(sigma->0) =     -102.44256413


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




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


    POTLOK:  cpu time    0.0981: real time    0.0983
    SETDIJ:  cpu time    0.2167: real time    0.2170
     EDDAV:  cpu time   26.0162: real time   26.0714
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    1.2184: real time    1.2210
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time   27.5570: real time   27.6153

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) : 0.3993555E-02  (-0.8747904E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3371993 magnetization 

 Broyden mixing:
  rms(total) = 0.68544E-01    rms(broyden)= 0.68543E-01
  rms(prec ) = 0.68583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6538
  9.3878  4.3875  2.3218  1.4680  1.4680  0.9194  0.9194  0.3585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277092.69632312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19335774
  PAW double counting   =     12422.32680190   -11970.65850499
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.76861770
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43857058 eV

  energy without entropy =     -102.43857058  energy(sigma->0) =     -102.43857058


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




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


    POTLOK:  cpu time    0.0991: real time    0.0993
    SETDIJ:  cpu time    0.2176: real time    0.2180
     EDDAV:  cpu time   26.5116: real time   26.5689
       DOS:  cpu time    0.0012: real time    0.0011
    CHARGE:  cpu time    0.7058: real time    0.7072
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   27.5405: real time   27.5998

 eigenvalue-minimisations  :  8640
 total energy-change (2. order) :-0.1080817E-03  (-0.2363040E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3249527 magnetization 

 Broyden mixing:
  rms(total) = 0.46732E-01    rms(broyden)= 0.46732E-01
  rms(prec ) = 0.46780E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0044
 10.0926  6.1171  4.3891  1.5767  1.5767  1.0996  0.9498  0.8692  0.3688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.57678556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18649484
  PAW double counting   =     12419.35891092   -11967.74106113
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.83095330
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43867866 eV

  energy without entropy =     -102.43867866  energy(sigma->0) =     -102.43867866


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




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


    POTLOK:  cpu time    0.0962: real time    0.0964
    SETDIJ:  cpu time    0.2175: real time    0.2178
     EDDAV:  cpu time   25.4445: real time   25.4986
       DOS:  cpu time    0.0012: real time    0.0013
    CHARGE:  cpu time    0.7517: real time    0.7532
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   26.5158: real time   26.5719

 eigenvalue-minimisations  :  8200
 total energy-change (2. order) : 0.7635124E-03  (-0.6526325E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3256353 magnetization 

 Broyden mixing:
  rms(total) = 0.36799E-01    rms(broyden)= 0.36799E-01
  rms(prec ) = 0.36809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0216
  9.9281  7.8060  4.7428  1.8755  1.3340  1.3340  1.0542  0.8868  0.8868  0.3673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.67243992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25633155
  PAW double counting   =     12455.11341110   -12003.40992581
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.89000764
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43791515 eV

  energy without entropy =     -102.43791515  energy(sigma->0) =     -102.43791515


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




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


    POTLOK:  cpu time    0.0978: real time    0.0980
    SETDIJ:  cpu time    0.2185: real time    0.2187
     EDDAV:  cpu time   27.6084: real time   27.6676
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7319: real time    0.7334
    MIXING:  cpu time    0.0050: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   28.6627: real time   28.7239

 eigenvalue-minimisations  :  9072
 total energy-change (2. order) :-0.1489808E-03  (-0.1223744E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3163692 magnetization 

 Broyden mixing:
  rms(total) = 0.35200E-01    rms(broyden)= 0.35200E-01
  rms(prec ) = 0.35218E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7839
  9.9623  7.7775  4.8076  1.8636  1.3247  1.3247  1.1129  0.8909  0.8909  0.3666
  0.3016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.80506862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25047676
  PAW double counting   =     12440.95884239   -11989.28497874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.72205149
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43806413 eV

  energy without entropy =     -102.43806413  energy(sigma->0) =     -102.43806413


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




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


    POTLOK:  cpu time    0.1009: real time    0.1011
    SETDIJ:  cpu time    0.2182: real time    0.2184
     EDDAV:  cpu time   26.6572: real time   26.7159
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7232: real time    0.7247
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   27.7058: real time   27.7664

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) : 0.7043163E-06  (-0.9794482E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3151604 magnetization 

 Broyden mixing:
  rms(total) = 0.35104E-01    rms(broyden)= 0.35104E-01
  rms(prec ) = 0.35121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6117
  9.9100  7.7740  4.7791  1.9031  1.3456  1.3456  1.0760  0.8882  0.8882  0.3673
  0.5319  0.5319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.85301719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24845209
  PAW double counting   =     12441.75983908   -11990.09196707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.66608591
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43806343 eV

  energy without entropy =     -102.43806342  energy(sigma->0) =     -102.43806343


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




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


    POTLOK:  cpu time    0.0985: real time    0.0988
    SETDIJ:  cpu time    0.2186: real time    0.2188
     EDDAV:  cpu time   24.2316: real time   24.2843
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7100: real time    0.7113
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   25.2642: real time   25.3186

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.1466936E-04  (-0.1741196E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3156853 magnetization 

 Broyden mixing:
  rms(total) = 0.35820E-01    rms(broyden)= 0.35820E-01
  rms(prec ) = 0.35838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9266
  9.7524  9.0178  5.1798  4.0053  2.0030  2.0030  1.1420  1.1420  1.0530  0.8840
  0.8840  0.3674  0.6124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.66557431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24862319
  PAW double counting   =     12442.46846867   -11990.79827476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.85600711
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43804876 eV

  energy without entropy =     -102.43804876  energy(sigma->0) =     -102.43804876


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




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


    POTLOK:  cpu time    0.0945: real time    0.0947
    SETDIJ:  cpu time    0.2187: real time    0.2190
     EDDAV:  cpu time   24.9075: real time   24.9625
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7469: real time    0.7484
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   25.9747: real time   26.0316

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.2010232E-03  (-0.4054641E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3196473 magnetization 

 Broyden mixing:
  rms(total) = 0.25309E-01    rms(broyden)= 0.25309E-01
  rms(prec ) = 0.25315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8183
  9.8476  9.1300  5.1630  3.7638  2.5585  1.9742  1.1711  1.1711  1.0937  0.9103
  0.9103  0.3674  0.6976  0.6976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.32967543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24997830
  PAW double counting   =     12458.72203324   -12007.05529536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.18960407
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43784774 eV

  energy without entropy =     -102.43784773  energy(sigma->0) =     -102.43784773


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




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


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.2183: real time    0.2186
     EDDAV:  cpu time   24.6665: real time   24.7202
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7010: real time    0.7025
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   25.6887: real time   25.7445

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) :-0.3176234E-05  (-0.9703966E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3212429 magnetization 

 Broyden mixing:
  rms(total) = 0.25416E-01    rms(broyden)= 0.25416E-01
  rms(prec ) = 0.25420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6779
 10.2355  8.6253  5.3933  4.0717  2.1060  2.1060  1.1542  1.1542  1.1369  0.9233
  0.9233  0.7246  0.7246  0.3674  0.5220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.26125537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25071953
  PAW double counting   =     12460.89315878   -12009.22618781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.25900161
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43785091 eV

  energy without entropy =     -102.43785091  energy(sigma->0) =     -102.43785091


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




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


    POTLOK:  cpu time    0.0991: real time    0.0992
    SETDIJ:  cpu time    0.2180: real time    0.2183
     EDDAV:  cpu time   24.7496: real time   24.8015
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7153: real time    0.7166
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time   25.7899: real time   25.8436

 eigenvalue-minimisations  :  8032
 total energy-change (2. order) : 0.7955739E-05  (-0.7582866E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3216821 magnetization 

 Broyden mixing:
  rms(total) = 0.23788E-01    rms(broyden)= 0.23788E-01
  rms(prec ) = 0.23791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5732
 10.2143  8.4002  5.6469  4.2960  1.9955  1.9955  1.1977  0.9087  0.9087  1.0301
  1.0301  0.9239  0.9239  0.3674  0.6663  0.6663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.31264272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25107649
  PAW double counting   =     12463.36954579   -12011.70243859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.20809950
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43784296 eV

  energy without entropy =     -102.43784295  energy(sigma->0) =     -102.43784295


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




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


    POTLOK:  cpu time    0.0950: real time    0.0951
    SETDIJ:  cpu time    0.2190: real time    0.2192
     EDDAV:  cpu time   21.8006: real time   21.8447
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7140: real time    0.7154
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   22.8354: real time   22.8813

 eigenvalue-minimisations  :  6800
 total energy-change (2. order) : 0.3786439E-05  (-0.2611957E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3221098 magnetization 

 Broyden mixing:
  rms(total) = 0.23399E-01    rms(broyden)= 0.23399E-01
  rms(prec ) = 0.23403E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7335
 10.2530  8.5704  6.1673  4.5408  3.0245  3.0245  1.7676  1.3117  1.3117  0.3674
  0.9531  0.9531  1.0263  0.9945  0.8590  0.6724  0.6724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.30851634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25080726
  PAW double counting   =     12464.42867160   -12012.76124963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.21226763
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43783917 eV

  energy without entropy =     -102.43783917  energy(sigma->0) =     -102.43783917


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




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


    POTLOK:  cpu time    0.0984: real time    0.0986
    SETDIJ:  cpu time    0.2178: real time    0.2180
     EDDAV:  cpu time   23.7074: real time   23.7571
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7369: real time    0.7383
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   24.7676: real time   24.8190

 eigenvalue-minimisations  :  7520
 total energy-change (2. order) : 0.1256158E-04  (-0.5726732E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222851 magnetization 

 Broyden mixing:
  rms(total) = 0.20245E-01    rms(broyden)= 0.20245E-01
  rms(prec ) = 0.20247E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7389
 10.3832  8.9774  6.7324  4.8865  3.3083  3.3083  1.6765  1.4459  1.1932  1.1932
  0.3674  0.9909  0.9909  0.9267  0.8014  0.8014  0.6584  0.6584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.48463487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25030995
  PAW double counting   =     12467.09701561   -12015.42980463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.03542824
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782661 eV

  energy without entropy =     -102.43782660  energy(sigma->0) =     -102.43782661


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




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


    POTLOK:  cpu time    0.0987: real time    0.0989
    SETDIJ:  cpu time    0.2180: real time    0.2182
     EDDAV:  cpu time   23.9654: real time   24.0164
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7281: real time    0.7296
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   25.0174: real time   25.0703

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) : 0.4419806E-05  (-0.5183577E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3225441 magnetization 

 Broyden mixing:
  rms(total) = 0.18616E-01    rms(broyden)= 0.18616E-01
  rms(prec ) = 0.18619E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6176
 10.4393  8.9423  6.4569  4.8005  3.3027  3.3027  1.6230  1.6230  1.1350  1.1350
  1.0132  1.0132  0.9350  0.8672  0.8672  0.3674  0.6656  0.6656  0.5792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.51330855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25030081
  PAW double counting   =     12468.84066652   -12017.17289373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.00730281
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782219 eV

  energy without entropy =     -102.43782218  energy(sigma->0) =     -102.43782219


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




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


    POTLOK:  cpu time    0.0926: real time    0.0927
    SETDIJ:  cpu time    0.2189: real time    0.2191
     EDDAV:  cpu time   15.8888: real time   15.9232
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   16.2012: real time   16.2360

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.6328137E-06  (-0.3942178E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3225441 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    266521.45521591
  -Hartree energ DENC   =   -277093.51165983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25048869
  PAW double counting   =     12469.07482115   -12017.40692334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.00926380
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782156 eV

  energy without entropy =     -102.43782155  energy(sigma->0) =     -102.43782155


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8731       2 -94.8975       3 -94.8157       4 -94.7962       5 -94.7204
       6 -94.7032       7 -94.6284       8 -94.6122       9 -94.5364      10 -94.5053
      11 -94.5686      12 -94.5642      13 -68.1636      14 -68.0552      15 -67.9649
      16 -67.8726      17 -67.7847      18 -67.8597
 
 
 
 E-fermi :   3.4928     XC(G=0):  -5.5738     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4913      2.00000
      2     -59.3850      2.00000
      3     -59.2943      2.00000
      4     -59.2022      2.00000
      5     -59.1870      2.00000
      6     -59.1140      2.00000
      7     -28.4191      2.00000
      8     -28.3168      2.00000
      9     -28.2256      2.00000
     10     -28.1337      2.00000
     11     -28.1118      2.00000
     12     -28.0950      2.00000
     13     -28.0950      2.00000
     14     -28.0428      2.00000
     15     -27.9916      2.00000
     16     -27.9916      2.00000
     17     -27.9004      2.00000
     18     -27.9004      2.00000
     19     -27.8085      2.00000
     20     -27.8085      2.00000
     21     -27.7911      2.00000
     22     -27.7911      2.00000
     23     -27.7210      2.00000
     24     -27.7210      2.00000
     25     -13.3628      2.00000
     26     -13.2336      2.00000
     27     -13.1371      2.00000
     28     -13.0344      2.00000
     29     -12.9472      2.00000
     30     -12.8830      2.00000
     31     -12.5107      2.00000
     32     -12.3474      2.00000
     33     -12.2246      2.00000
     34     -12.1050      2.00000
     35     -12.0782      2.00000
     36     -11.9553      2.00000
     37      -5.0525      2.00000
     38      -4.8044      2.00000
     39      -4.4999      2.00000
     40      -4.2085      2.00000
     41      -4.1359      2.00000
     42      -3.7734      2.00000
     43      -2.3818      2.00000
     44      -1.8842      2.00000
     45      -1.3302      2.00000
     46      -1.3045      2.00000
     47      -0.7239      2.00000
     48      -0.2382      2.00000
     49      -0.1086      2.00000
     50      -0.1086      2.00000
     51      -0.0307      2.00000
     52      -0.0307      2.00000
     53       0.0624      2.00000
     54       0.0624      2.00000
     55       0.1530      2.00000
     56       0.1530      2.00000
     57       0.2234      2.00000
     58       0.2234      2.00000
     59       0.2589      2.00000
     60       0.2589      2.00000
     61       0.4589      2.00000
     62       0.4589      2.00000
     63       0.5420      2.00000
     64       0.5420      2.00000
     65       0.6343      2.00000
     66       0.6343      2.00000
     67       0.7271      2.00000
     68       0.7271      2.00000
     69       0.7958      2.00000
     70       0.7958      2.00000
     71       0.8382      2.00000
     72       0.8382      2.00000
     73       1.9862      2.00000
     74       2.2741      2.00000
     75       2.4270      2.00000
     76       2.5577      2.00000
     77       2.8041      2.00000
     78       3.0067      2.00000
     79       4.8045      0.00000
     80       4.8045      0.00000
     81       4.9055      0.00000
     82       4.9055      0.00000
     83       4.9231      0.00000
     84       4.9231      0.00000
     85       4.9973      0.00000
     86       4.9974      0.00000
     87       5.0331      0.00000
     88       5.0332      0.00000
     89       5.0915      0.00000
     90       5.0917      0.00000
     91       5.1236      0.00000
     92       5.1266      0.00000
     93       5.1679      0.00000
     94       5.1732      0.00000
     95       5.2209      0.00000
     96       5.2370      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4910      2.00000
      2     -59.3847      2.00000
      3     -59.2940      2.00000
      4     -59.2019      2.00000
      5     -59.1867      2.00000
      6     -59.1137      2.00000
      7     -28.4171      2.00000
      8     -28.3148      2.00000
      9     -28.2235      2.00000
     10     -28.1316      2.00000
     11     -28.1097      2.00000
     12     -28.1032      2.00000
     13     -28.0969      2.00000
     14     -28.0408      2.00000
     15     -27.9999      2.00000
     16     -27.9935      2.00000
     17     -27.9086      2.00000
     18     -27.9022      2.00000
     19     -27.8168      2.00000
     20     -27.8104      2.00000
     21     -27.7993      2.00000
     22     -27.7930      2.00000
     23     -27.7292      2.00000
     24     -27.7228      2.00000
     25     -13.3234      2.00000
     26     -13.1944      2.00000
     27     -13.0981      2.00000
     28     -12.9955      2.00000
     29     -12.9080      2.00000
     30     -12.8442      2.00000
     31     -12.4867      2.00000
     32     -12.3242      2.00000
     33     -12.2025      2.00000
     34     -12.0835      2.00000
     35     -12.0563      2.00000
     36     -11.9346      2.00000
     37      -5.0031      2.00000
     38      -4.7562      2.00000
     39      -4.4535      2.00000
     40      -4.1597      2.00000
     41      -4.0906      2.00000
     42      -3.7276      2.00000
     43      -2.3826      2.00000
     44      -1.8878      2.00000
     45      -1.3424      2.00000
     46      -1.3160      2.00000
     47      -0.7497      2.00000
     48      -0.3268      2.00000
     49      -0.2854      2.00000
     50      -0.2445      2.00000
     51      -0.1533      2.00000
     52      -0.1090      2.00000
     53      -0.0625      2.00000
     54      -0.0285      2.00000
     55       0.0091      2.00000
     56       0.0454      2.00000
     57       0.0635      2.00000
     58       0.1543      2.00000
     59       0.2264      2.00000
     60       0.2619      2.00000
     61       0.2970      2.00000
     62       0.3763      2.00000
     63       0.3848      2.00000
     64       0.4619      2.00000
     65       0.4765      2.00000
     66       0.5540      2.00000
     67       0.5690      2.00000
     68       0.6347      2.00000
     69       0.6473      2.00000
     70       0.6807      2.00000
     71       0.7143      2.00000
     72       0.7587      2.00000
     73       2.0127      2.00000
     74       2.2903      2.00000
     75       2.4477      2.00000
     76       2.5560      2.00000
     77       2.7852      2.00000
     78       2.9793      2.00000
     79       4.6839      0.00000
     80       4.7912      0.00000
     81       4.8090      0.00000
     82       4.8897      0.00000
     83       4.8989      0.00000
     84       4.9089      0.00000
     85       4.9665      0.00000
     86       4.9893      0.00000
     87       4.9905      0.00000
     88       5.0018      0.00000
     89       5.0165      0.00000
     90       5.0631      0.00000
     91       5.0875      0.00000
     92       5.0921      0.00000
     93       5.1206      0.00000
     94       5.1584      0.00000
     95       5.1904      0.00000
     96       5.2108      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4902      2.00000
      2     -59.3838      2.00000
      3     -59.2932      2.00000
      4     -59.2010      2.00000
      5     -59.1858      2.00000
      6     -59.1128      2.00000
      7     -28.4111      2.00000
      8     -28.3088      2.00000
      9     -28.2175      2.00000
     10     -28.1265      2.00000
     11     -28.1256      2.00000
     12     -28.1038      2.00000
     13     -28.1020      2.00000
     14     -28.0348      2.00000
     15     -28.0232      2.00000
     16     -27.9986      2.00000
     17     -27.9319      2.00000
     18     -27.9074      2.00000
     19     -27.8401      2.00000
     20     -27.8225      2.00000
     21     -27.8155      2.00000
     22     -27.7981      2.00000
     23     -27.7526      2.00000
     24     -27.7280      2.00000
     25     -13.2075      2.00000
     26     -13.0791      2.00000
     27     -12.9832      2.00000
     28     -12.8813      2.00000
     29     -12.7928      2.00000
     30     -12.7304      2.00000
     31     -12.4159      2.00000
     32     -12.2562      2.00000
     33     -12.1374      2.00000
     34     -12.0205      2.00000
     35     -11.9917      2.00000
     36     -11.8737      2.00000
     37      -4.8585      2.00000
     38      -4.6155      2.00000
     39      -4.3186      2.00000
     40      -4.0174      2.00000
     41      -3.9597      2.00000
     42      -3.5958      2.00000
     43      -2.3889      2.00000
     44      -1.9046      2.00000
     45      -1.3866      2.00000
     46      -1.3622      2.00000
     47      -0.8915      2.00000
     48      -0.8480      2.00000
     49      -0.7943      2.00000
     50      -0.7063      2.00000
     51      -0.6133      2.00000
     52      -0.5405      2.00000
     53      -0.5031      2.00000
     54      -0.4681      2.00000
     55      -0.1197      2.00000
     56      -0.1173      2.00000
     57      -0.0281      2.00000
     58      -0.0153      2.00000
     59       0.0583      2.00000
     60       0.0783      2.00000
     61       0.1439      2.00000
     62       0.1672      2.00000
     63       0.1693      2.00000
     64       0.2094      2.00000
     65       0.2312      2.00000
     66       0.2466      2.00000
     67       0.2678      2.00000
     68       0.2688      2.00000
     69       0.3477      2.00000
     70       0.4395      2.00000
     71       0.4981      2.00000
     72       0.5479      2.00000
     73       2.0712      2.00000
     74       2.3155      2.00000
     75       2.4819      2.00000
     76       2.5224      2.00000
     77       2.6954      2.00000
     78       2.8626      2.00000
     79       4.3624      0.00000
     80       4.5372      0.00000
     81       4.6156      0.00000
     82       4.6488      0.00000
     83       4.7343      0.00000
     84       4.7685      0.00000
     85       4.8623      0.00000
     86       4.8844      0.00000
     87       4.8958      0.00000
     88       4.9790      0.00000
     89       5.0044      0.00000
     90       5.0768      0.00000
     91       5.0958      0.00000
     92       5.1338      0.00000
     93       5.1347      0.00000
     94       5.1803      0.00000
     95       5.2106      0.00000
     96       5.2517      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4888      2.00000
      2     -59.3825      2.00000
      3     -59.2918      2.00000
      4     -59.1997      2.00000
      5     -59.1845      2.00000
      6     -59.1115      2.00000
      7     -28.4020      2.00000
      8     -28.2996      2.00000
      9     -28.2083      2.00000
     10     -28.1618      2.00000
     11     -28.1165      2.00000
     12     -28.1097      2.00000
     13     -28.0947      2.00000
     14     -28.0587      2.00000
     15     -28.0256      2.00000
     16     -28.0064      2.00000
     17     -27.9673      2.00000
     18     -27.9152      2.00000
     19     -27.8755      2.00000
     20     -27.8578      2.00000
     21     -27.8233      2.00000
     22     -27.8058      2.00000
     23     -27.7880      2.00000
     24     -27.7358      2.00000
     25     -13.0218      2.00000
     26     -12.8948      2.00000
     27     -12.7997      2.00000
     28     -12.6990      2.00000
     29     -12.6088      2.00000
     30     -12.5492      2.00000
     31     -12.3022      2.00000
     32     -12.1475      2.00000
     33     -12.0334      2.00000
     34     -11.9199      2.00000
     35     -11.8886      2.00000
     36     -11.7768      2.00000
     37      -4.6306      2.00000
     38      -4.3946      2.00000
     39      -4.1091      2.00000
     40      -3.7947      2.00000
     41      -3.7594      2.00000
     42      -3.3963      2.00000
     43      -2.4184      2.00000
     44      -1.9657      2.00000
     45      -1.6230      2.00000
     46      -1.5356      2.00000
     47      -1.5028      2.00000
     48      -1.4895      2.00000
     49      -1.4149      2.00000
     50      -1.3393      2.00000
     51      -1.2616      2.00000
     52      -1.2194      2.00000
     53      -1.1420      2.00000
     54      -0.9301      2.00000
     55      -0.6432      2.00000
     56      -0.5010      2.00000
     57      -0.3849      2.00000
     58      -0.3253      2.00000
     59      -0.2768      2.00000
     60      -0.1966      2.00000
     61      -0.1331      2.00000
     62      -0.0920      2.00000
     63      -0.0812      2.00000
     64       0.0021      2.00000
     65       0.0097      2.00000
     66       0.0923      2.00000
     67       0.1046      2.00000
     68       0.1961      2.00000
     69       0.2043      2.00000
     70       0.2305      2.00000
     71       0.2666      2.00000
     72       0.2899      2.00000
     73       2.0960      2.00000
     74       2.2805      2.00000
     75       2.4024      2.00000
     76       2.4583      2.00000
     77       2.5127      2.00000
     78       2.6455      2.00000
     79       4.0422      0.00000
     80       4.2400      0.00000
     81       4.3383      0.00000
     82       4.3911      0.00000
     83       4.5743      0.00000
     84       4.7867      0.00000
     85       4.7942      0.00000
     86       4.9132      0.00000
     87       4.9352      0.00000
     88       5.0087      0.00000
     89       5.0898      0.00000
     90       5.1074      0.00000
     91       5.1481      0.00000
     92       5.1615      0.00000
     93       5.1792      0.00000
     94       5.2413      0.00000
     95       5.2585      0.00000
     96       5.3569      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4872      2.00000
      2     -59.3808      2.00000
      3     -59.2902      2.00000
      4     -59.1981      2.00000
      5     -59.1829      2.00000
      6     -59.1099      2.00000
      7     -28.3908      2.00000
      8     -28.2883      2.00000
      9     -28.2046      2.00000
     10     -28.1970      2.00000
     11     -28.1192      2.00000
     12     -28.1051      2.00000
     13     -28.1017      2.00000
     14     -28.0835      2.00000
     15     -28.0159      2.00000
     16     -28.0143      2.00000
     17     -28.0103      2.00000
     18     -27.9247      2.00000
     19     -27.9185      2.00000
     20     -27.9006      2.00000
     21     -27.8328      2.00000
     22     -27.8309      2.00000
     23     -27.8153      2.00000
     24     -27.7453      2.00000
     25     -12.7784      2.00000
     26     -12.6536      2.00000
     27     -12.5599      2.00000
     28     -12.4614      2.00000
     29     -12.3684      2.00000
     30     -12.3144      2.00000
     31     -12.1525      2.00000
     32     -12.0058      2.00000
     33     -11.8982      2.00000
     34     -11.7890      2.00000
     35     -11.7542      2.00000
     36     -11.6513      2.00000
     37      -4.3429      2.00000
     38      -4.1186      2.00000
     39      -3.8538      2.00000
     40      -3.5253      2.00000
     41      -3.5178      2.00000
     42      -3.1749      2.00000
     43      -2.5325      2.00000
     44      -2.3866      2.00000
     45      -2.3127      2.00000
     46      -2.2199      2.00000
     47      -2.1153      2.00000
     48      -2.0931      2.00000
     49      -2.0310      2.00000
     50      -1.9831      2.00000
     51      -1.8484      2.00000
     52      -1.8006      2.00000
     53      -1.7113      2.00000
     54      -1.5488      2.00000
     55      -1.1253      2.00000
     56      -0.9377      2.00000
     57      -0.7740      2.00000
     58      -0.7405      2.00000
     59      -0.5616      2.00000
     60      -0.4776      2.00000
     61      -0.3713      2.00000
     62      -0.3074      2.00000
     63      -0.2854      2.00000
     64      -0.1982      2.00000
     65      -0.1339      2.00000
     66      -0.1033      2.00000
     67      -0.0717      2.00000
     68      -0.0248      2.00000
     69       0.0621      2.00000
     70       0.1555      2.00000
     71       0.2069      2.00000
     72       0.2674      2.00000
     73       1.9860      2.00000
     74       2.1001      2.00000
     75       2.1932      2.00000
     76       2.2862      2.00000
     77       2.3122      2.00000
     78       2.3932      2.00000
     79       3.9146      0.00000
     80       4.1279      0.00000
     81       4.2875      0.00000
     82       4.3290      0.00000
     83       4.5667      0.00000
     84       4.8177      0.00000
     85       4.9187      0.00000
     86       5.0151      0.00000
     87       5.0352      0.00000
     88       5.1300      0.00000
     89       5.2087      0.00000
     90       5.2274      0.00000
     91       5.2423      0.00000
     92       5.2815      0.00000
     93       5.3099      0.00000
     94       5.3588      0.00000
     95       5.4007      0.00000
     96       5.5183      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4855      2.00000
      2     -59.3791      2.00000
      3     -59.2885      2.00000
      4     -59.1963      2.00000
      5     -59.1812      2.00000
      6     -59.1081      2.00000
      7     -28.3788      2.00000
      8     -28.2762      2.00000
      9     -28.2497      2.00000
     10     -28.1850      2.00000
     11     -28.1470      2.00000
     12     -28.1294      2.00000
     13     -28.0931      2.00000
     14     -28.0715      2.00000
     15     -28.0556      2.00000
     16     -28.0261      2.00000
     17     -28.0023      2.00000
     18     -27.9638      2.00000
     19     -27.9457      2.00000
     20     -27.9348      2.00000
     21     -27.8762      2.00000
     22     -27.8430      2.00000
     23     -27.8254      2.00000
     24     -27.7554      2.00000
     25     -12.4955      2.00000
     26     -12.3745      2.00000
     27     -12.2830      2.00000
     28     -12.1880      2.00000
     29     -12.0909      2.00000
     30     -12.0492      2.00000
     31     -11.9752      2.00000
     32     -11.8432      2.00000
     33     -11.7431      2.00000
     34     -11.6391      2.00000
     35     -11.6003      2.00000
     36     -11.5085      2.00000
     37      -4.0494      2.00000
     38      -3.8469      2.00000
     39      -3.6286      2.00000
     40      -3.3938      2.00000
     41      -3.2662      2.00000
     42      -3.1938      2.00000
     43      -3.0833      2.00000
     44      -2.9718      2.00000
     45      -2.8965      2.00000
     46      -2.8377      2.00000
     47      -2.7285      2.00000
     48      -2.7246      2.00000
     49      -2.6015      2.00000
     50      -2.4901      2.00000
     51      -2.3990      2.00000
     52      -2.3087      2.00000
     53      -2.2937      2.00000
     54      -2.1667      2.00000
     55      -1.4324      2.00000
     56      -1.1954      2.00000
     57      -0.9488      2.00000
     58      -0.9179      2.00000
     59      -0.7663      2.00000
     60      -0.6826      2.00000
     61      -0.6581      2.00000
     62      -0.5698      2.00000
     63      -0.4759      2.00000
     64      -0.4347      2.00000
     65      -0.3930      2.00000
     66      -0.3464      2.00000
     67      -0.2002      2.00000
     68      -0.0830      2.00000
     69       0.0104      2.00000
     70       0.1101      2.00000
     71       0.1655      2.00000
     72       0.2338      2.00000
     73       1.7639      2.00000
     74       1.8616      2.00000
     75       1.9549      2.00000
     76       2.0467      2.00000
     77       2.0899      2.00000
     78       2.1535      2.00000
     79       4.0456      0.00000
     80       4.2559      0.00000
     81       4.4560      0.00000
     82       4.4670      0.00000
     83       4.6817      0.00000
     84       4.9172      0.00000
     85       5.1086      0.00000
     86       5.1608      0.00000
     87       5.2710      0.00000
     88       5.3147      0.00000
     89       5.3640      0.00000
     90       5.3774      0.00000
     91       5.4285      0.00000
     92       5.4589      0.00000
     93       5.5151      0.00000
     94       5.5274      0.00000
     95       5.5854      0.00000
     96       5.6529      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4839      2.00000
      2     -59.3775      2.00000
      3     -59.2869      2.00000
      4     -59.1947      2.00000
      5     -59.1796      2.00000
      6     -59.1065      2.00000
      7     -28.3675      2.00000
      8     -28.2917      2.00000
      9     -28.2649      2.00000
     10     -28.1892      2.00000
     11     -28.1737      2.00000
     12     -28.1388      2.00000
     13     -28.0977      2.00000
     14     -28.0818      2.00000
     15     -28.0603      2.00000
     16     -28.0356      2.00000
     17     -28.0060      2.00000
     18     -27.9909      2.00000
     19     -27.9877      2.00000
     20     -27.9443      2.00000
     21     -27.9184      2.00000
     22     -27.8524      2.00000
     23     -27.8349      2.00000
     24     -27.7649      2.00000
     25     -12.1998      2.00000
     26     -12.0846      2.00000
     27     -11.9964      2.00000
     28     -11.9077      2.00000
     29     -11.8122      2.00000
     30     -11.8038      2.00000
     31     -11.7591      2.00000
     32     -11.6752      2.00000
     33     -11.5842      2.00000
     34     -11.4862      2.00000
     35     -11.4432      2.00000
     36     -11.3647      2.00000
     37      -4.0130      2.00000
     38      -3.9348      2.00000
     39      -3.8526      2.00000
     40      -3.7537      2.00000
     41      -3.5941      2.00000
     42      -3.5683      2.00000
     43      -3.4805      2.00000
     44      -3.3847      2.00000
     45      -3.2875      2.00000
     46      -3.1922      2.00000
     47      -3.1356      2.00000
     48      -2.9273      2.00000
     49      -2.8535      2.00000
     50      -2.8294      2.00000
     51      -2.7983      2.00000
     52      -2.7240      2.00000
     53      -2.6034      2.00000
     54      -2.4484      2.00000
     55      -1.5418      2.00000
     56      -1.2757      2.00000
     57      -1.0136      2.00000
     58      -1.0116      2.00000
     59      -0.9677      2.00000
     60      -0.9019      2.00000
     61      -0.8129      2.00000
     62      -0.7688      2.00000
     63      -0.7177      2.00000
     64      -0.6374      2.00000
     65      -0.5870      2.00000
     66      -0.5464      2.00000
     67      -0.2704      2.00000
     68      -0.1429      2.00000
     69      -0.0463      2.00000
     70       0.0570      2.00000
     71       0.1119      2.00000
     72       0.1881      2.00000
     73       1.5737      2.00000
     74       1.6713      2.00000
     75       1.7644      2.00000
     76       1.8558      2.00000
     77       1.8993      2.00000
     78       1.9625      2.00000
     79       4.3234      0.00000
     80       4.5102      0.00000
     81       4.6738      0.00000
     82       4.7523      0.00000
     83       4.8369      0.00000
     84       5.0290      0.00000
     85       5.1795      0.00000
     86       5.3679      0.00000
     87       5.4868      0.00000
     88       5.5008      0.00000
     89       5.5040      0.00000
     90       5.5904      0.00000
     91       5.6057      0.00000
     92       5.6971      0.00000
     93       5.7102      0.00000
     94       5.7891      0.00000
     95       5.8488      0.00000
     96       5.9088      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4825      2.00000
      2     -59.3762      2.00000
      3     -59.2855      2.00000
      4     -59.1934      2.00000
      5     -59.1782      2.00000
      6     -59.1052      2.00000
      7     -28.3583      2.00000
      8     -28.3256      2.00000
      9     -28.2556      2.00000
     10     -28.2231      2.00000
     11     -28.1644      2.00000
     12     -28.1465      2.00000
     13     -28.1317      2.00000
     14     -28.0725      2.00000
     15     -28.0511      2.00000
     16     -28.0433      2.00000
     17     -28.0399      2.00000
     18     -28.0215      2.00000
     19     -27.9817      2.00000
     20     -27.9523      2.00000
     21     -27.9520      2.00000
     22     -27.8601      2.00000
     23     -27.8426      2.00000
     24     -27.7726      2.00000
     25     -11.9291      2.00000
     26     -11.8218      2.00000
     27     -11.7391      2.00000
     28     -11.6708      2.00000
     29     -11.6240      2.00000
     30     -11.5568      2.00000
     31     -11.5448      2.00000
     32     -11.5040      2.00000
     33     -11.4382      2.00000
     34     -11.3508      2.00000
     35     -11.3043      2.00000
     36     -11.2399      2.00000
     37      -4.4872      2.00000
     38      -4.4038      2.00000
     39      -4.3160      2.00000
     40      -4.2207      2.00000
     41      -4.0885      2.00000
     42      -4.0735      2.00000
     43      -3.7591      2.00000
     44      -3.6807      2.00000
     45      -3.5947      2.00000
     46      -3.4984      2.00000
     47      -3.3070      2.00000
     48      -3.2963      2.00000
     49      -3.0899      2.00000
     50      -2.8953      2.00000
     51      -2.7232      2.00000
     52      -2.5774      2.00000
     53      -2.5415      2.00000
     54      -2.3225      2.00000
     55      -1.5428      2.00000
     56      -1.2855      2.00000
     57      -1.1961      2.00000
     58      -1.0854      2.00000
     59      -1.0497      2.00000
     60      -0.9960      2.00000
     61      -0.9729      2.00000
     62      -0.9002      2.00000
     63      -0.8423      2.00000
     64      -0.8210      2.00000
     65      -0.7689      2.00000
     66      -0.6436      2.00000
     67      -0.3341      2.00000
     68      -0.2000      2.00000
     69      -0.1001      2.00000
     70       0.0060      2.00000
     71       0.0594      2.00000
     72       0.1420      2.00000
     73       1.4709      2.00000
     74       1.5698      2.00000
     75       1.6629      2.00000
     76       1.7546      2.00000
     77       1.7987      2.00000
     78       1.8630      2.00000
     79       4.5419      0.00000
     80       4.6896      0.00000
     81       4.8036      0.00000
     82       4.9282      0.00000
     83       4.9846      0.00000
     84       5.1391      0.00000
     85       5.2056      0.00000
     86       5.4101      0.00000
     87       5.5141      0.00000
     88       5.5636      0.00000
     89       5.6190      0.00000
     90       5.7317      0.00000
     91       5.8925      0.00000
     92       5.9853      0.00000
     93       6.0743      0.00000
     94       6.1624      0.00000
     95       6.2326      0.00000
     96       6.2479      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4817      2.00000
      2     -59.3753      2.00000
      3     -59.2847      2.00000
      4     -59.1925      2.00000
      5     -59.1774      2.00000
      6     -59.1043      2.00000
      7     -28.3523      2.00000
      8     -28.3475      2.00000
      9     -28.2495      2.00000
     10     -28.2452      2.00000
     11     -28.1583      2.00000
     12     -28.1537      2.00000
     13     -28.1515      2.00000
     14     -28.0664      2.00000
     15     -28.0619      2.00000
     16     -28.0483      2.00000
     17     -28.0451      2.00000
     18     -28.0434      2.00000
     19     -27.9756      2.00000
     20     -27.9743      2.00000
     21     -27.9570      2.00000
     22     -27.8652      2.00000
     23     -27.8476      2.00000
     24     -27.7777      2.00000
     25     -11.7313      2.00000
     26     -11.6329      2.00000
     27     -11.5657      2.00000
     28     -11.5260      2.00000
     29     -11.4722      2.00000
     30     -11.4349      2.00000
     31     -11.3749      2.00000
     32     -11.3602      2.00000
     33     -11.3165      2.00000
     34     -11.2534      2.00000
     35     -11.2075      2.00000
     36     -11.1547      2.00000
     37      -4.8400      2.00000
     38      -4.7512      2.00000
     39      -4.6637      2.00000
     40      -4.5681      2.00000
     41      -4.4451      2.00000
     42      -4.4229      2.00000
     43      -4.0312      2.00000
     44      -3.9418      2.00000
     45      -3.8550      2.00000
     46      -3.7540      2.00000
     47      -3.6035      2.00000
     48      -3.5765      2.00000
     49      -2.9136      2.00000
     50      -2.7497      2.00000
     51      -2.6089      2.00000
     52      -2.4508      2.00000
     53      -2.4226      2.00000
     54      -2.2389      2.00000
     55      -1.5121      2.00000
     56      -1.3102      2.00000
     57      -1.2776      2.00000
     58      -1.1989      2.00000
     59      -1.1093      2.00000
     60      -1.0743      2.00000
     61      -1.0132      2.00000
     62      -0.9663      2.00000
     63      -0.9344      2.00000
     64      -0.8984      2.00000
     65      -0.8815      2.00000
     66      -0.7147      2.00000
     67      -0.3786      2.00000
     68      -0.2407      2.00000
     69      -0.1384      2.00000
     70      -0.0306      2.00000
     71       0.0216      2.00000
     72       0.1082      2.00000
     73       1.4458      2.00000
     74       1.5408      2.00000
     75       1.6340      2.00000
     76       1.7259      2.00000
     77       1.7779      2.00000
     78       1.8381      2.00000
     79       4.5375      0.00000
     80       4.6814      0.00000
     81       4.7967      0.00000
     82       4.9294      0.00000
     83       5.0480      0.00000
     84       5.2005      0.00000
     85       5.2119      0.00000
     86       5.4917      0.00000
     87       5.5687      0.00000
     88       5.5794      0.00000
     89       5.6743      0.00000
     90       5.7913      0.00000
     91       6.1965      0.00000
     92       6.2860      0.00000
     93       6.3035      0.00000
     94       6.3927      0.00000
     95       6.4955      0.00000
     96       6.5761      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3750      2.00000
      3     -59.2844      2.00000
      4     -59.1922      2.00000
      5     -59.1771      2.00000
      6     -59.1040      2.00000
      7     -28.3552      2.00000
      8     -28.3502      2.00000
      9     -28.2528      2.00000
     10     -28.2474      2.00000
     11     -28.1614      2.00000
     12     -28.1563      2.00000
     13     -28.1533      2.00000
     14     -28.0696      2.00000
     15     -28.0643      2.00000
     16     -28.0511      2.00000
     17     -28.0501      2.00000
     18     -28.0430      2.00000
     19     -27.9820      2.00000
     20     -27.9735      2.00000
     21     -27.9588      2.00000
     22     -27.8670      2.00000
     23     -27.8494      2.00000
     24     -27.7794      2.00000
     25     -11.6570      2.00000
     26     -11.5634      2.00000
     27     -11.5118      2.00000
     28     -11.4685      2.00000
     29     -11.4281      2.00000
     30     -11.3777      2.00000
     31     -11.3340      2.00000
     32     -11.2926      2.00000
     33     -11.2685      2.00000
     34     -11.2153      2.00000
     35     -11.1726      2.00000
     36     -11.1242      2.00000
     37      -4.9644      2.00000
     38      -4.8758      2.00000
     39      -4.7882      2.00000
     40      -4.6927      2.00000
     41      -4.5713      2.00000
     42      -4.5483      2.00000
     43      -4.1302      2.00000
     44      -4.0381      2.00000
     45      -3.9505      2.00000
     46      -3.8485      2.00000
     47      -3.7066      2.00000
     48      -3.6761      2.00000
     49      -2.8352      2.00000
     50      -2.6860      2.00000
     51      -2.5620      2.00000
     52      -2.4204      2.00000
     53      -2.3691      2.00000
     54      -2.2144      2.00000
     55      -1.4954      2.00000
     56      -1.3487      2.00000
     57      -1.2724      2.00000
     58      -1.2372      2.00000
     59      -1.1476      2.00000
     60      -1.0840      2.00000
     61      -1.0514      2.00000
     62      -0.9727      2.00000
     63      -0.9626      2.00000
     64      -0.9207      2.00000
     65      -0.9196      2.00000
     66      -0.7417      2.00000
     67      -0.3944      2.00000
     68      -0.2554      2.00000
     69      -0.1523      2.00000
     70      -0.0439      2.00000
     71       0.0079      2.00000
     72       0.0959      2.00000
     73       1.4496      2.00000
     74       1.5390      2.00000
     75       1.6324      2.00000
     76       1.7239      2.00000
     77       1.7820      2.00000
     78       1.8371      2.00000
     79       4.4950      0.00000
     80       4.6497      0.00000
     81       4.7727      0.00000
     82       4.9078      0.00000
     83       5.0375      0.00000
     84       5.1983      0.00000
     85       5.2132      0.00000
     86       5.5365      0.00000
     87       5.5617      0.00000
     88       5.6181      0.00000
     89       5.7117      0.00000
     90       5.8253      0.00000
     91       6.2431      0.00000
     92       6.3869      0.00000
     93       6.4086      0.00000
     94       6.4888      0.00000
     95       6.5980      0.00000
     96       6.6158      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4904      2.00000
      2     -59.3841      2.00000
      3     -59.2934      2.00000
      4     -59.2013      2.00000
      5     -59.1861      2.00000
      6     -59.1131      2.00000
      7     -28.4131      2.00000
      8     -28.3107      2.00000
      9     -28.2195      2.00000
     10     -28.1276      2.00000
     11     -28.1187      2.00000
     12     -28.1057      2.00000
     13     -28.1004      2.00000
     14     -28.0368      2.00000
     15     -28.0154      2.00000
     16     -27.9971      2.00000
     17     -27.9242      2.00000
     18     -27.9058      2.00000
     19     -27.8323      2.00000
     20     -27.8148      2.00000
     21     -27.8139      2.00000
     22     -27.7965      2.00000
     23     -27.7448      2.00000
     24     -27.7264      2.00000
     25     -13.2458      2.00000
     26     -13.1172      2.00000
     27     -13.0211      2.00000
     28     -12.9189      2.00000
     29     -12.8308      2.00000
     30     -12.7679      2.00000
     31     -12.4393      2.00000
     32     -12.2786      2.00000
     33     -12.1589      2.00000
     34     -12.0413      2.00000
     35     -12.0130      2.00000
     36     -11.8938      2.00000
     37      -4.9060      2.00000
     38      -4.6617      2.00000
     39      -4.3628      2.00000
     40      -4.0641      2.00000
     41      -4.0024      2.00000
     42      -3.6387      2.00000
     43      -2.3858      2.00000
     44      -1.8974      2.00000
     45      -1.3696      2.00000
     46      -1.3435      2.00000
     47      -0.8116      2.00000
     48      -0.7006      2.00000
     49      -0.6215      2.00000
     50      -0.5303      2.00000
     51      -0.4387      2.00000
     52      -0.3889      2.00000
     53      -0.3641      2.00000
     54      -0.3282      2.00000
     55      -0.1182      2.00000
     56      -0.0430      2.00000
     57       0.0043      2.00000
     58       0.0556      2.00000
     59       0.0923      2.00000
     60       0.1443      2.00000
     61       0.1852      2.00000
     62       0.2223      2.00000
     63       0.2428      2.00000
     64       0.2452      2.00000
     65       0.2904      2.00000
     66       0.3275      2.00000
     67       0.3382      2.00000
     68       0.3829      2.00000
     69       0.4208      2.00000
     70       0.5125      2.00000
     71       0.5685      2.00000
     72       0.6146      2.00000
     73       2.0567      2.00000
     74       2.3126      2.00000
     75       2.4765      2.00000
     76       2.5398      2.00000
     77       2.7317      2.00000
     78       2.9076      2.00000
     79       4.4621      0.00000
     80       4.6219      0.00000
     81       4.7159      0.00000
     82       4.7231      0.00000
     83       4.7746      0.00000
     84       4.7987      0.00000
     85       4.8567      0.00000
     86       4.8911      0.00000
     87       4.9276      0.00000
     88       4.9559      0.00000
     89       5.0208      0.00000
     90       5.0485      0.00000
     91       5.1169      0.00000
     92       5.1283      0.00000
     93       5.1454      0.00000
     94       5.1553      0.00000
     95       5.1971      0.00000
     96       5.2130      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4893      2.00000
      2     -59.3830      2.00000
      3     -59.2923      2.00000
      4     -59.2002      2.00000
      5     -59.1850      2.00000
      6     -59.1120      2.00000
      7     -28.4055      2.00000
      8     -28.3031      2.00000
      9     -28.2119      2.00000
     10     -28.1475      2.00000
     11     -28.1200      2.00000
     12     -28.1074      2.00000
     13     -28.0982      2.00000
     14     -28.0443      2.00000
     15     -28.0292      2.00000
     16     -28.0041      2.00000
     17     -27.9530      2.00000
     18     -27.9128      2.00000
     19     -27.8612      2.00000
     20     -27.8435      2.00000
     21     -27.8209      2.00000
     22     -27.8035      2.00000
     23     -27.7736      2.00000
     24     -27.7334      2.00000
     25     -13.0949      2.00000
     26     -12.9673      2.00000
     27     -12.8718      2.00000
     28     -12.7706      2.00000
     29     -12.6811      2.00000
     30     -12.6203      2.00000
     31     -12.3470      2.00000
     32     -12.1902      2.00000
     33     -12.0743      2.00000
     34     -11.9594      2.00000
     35     -11.9291      2.00000
     36     -11.8149      2.00000
     37      -4.7194      2.00000
     38      -4.4804      2.00000
     39      -4.1900      2.00000
     40      -3.8810      2.00000
     41      -3.8361      2.00000
     42      -3.4720      2.00000
     43      -2.4004      2.00000
     44      -1.9301      2.00000
     45      -1.4408      2.00000
     46      -1.4313      2.00000
     47      -1.3179      2.00000
     48      -1.2331      2.00000
     49      -1.1436      2.00000
     50      -1.0650      2.00000
     51      -0.9773      2.00000
     52      -0.9637      2.00000
     53      -0.9401      2.00000
     54      -0.6982      2.00000
     55      -0.4755      2.00000
     56      -0.3772      2.00000
     57      -0.2786      2.00000
     58      -0.1876      2.00000
     59      -0.1554      2.00000
     60      -0.1487      2.00000
     61      -0.0984      2.00000
     62      -0.0609      2.00000
     63       0.0073      2.00000
     64       0.0339      2.00000
     65       0.0977      2.00000
     66       0.1247      2.00000
     67       0.1938      2.00000
     68       0.1987      2.00000
     69       0.2366      2.00000
     70       0.2913      2.00000
     71       0.3233      2.00000
     72       0.3783      2.00000
     73       2.1099      2.00000
     74       2.3200      2.00000
     75       2.4726      2.00000
     76       2.4919      2.00000
     77       2.6018      2.00000
     78       2.7473      2.00000
     79       4.1409      0.00000
     80       4.3301      0.00000
     81       4.4171      0.00000
     82       4.4570      0.00000
     83       4.5885      0.00000
     84       4.7538      0.00000
     85       4.7653      0.00000
     86       4.8536      0.00000
     87       4.9456      0.00000
     88       4.9934      0.00000
     89       5.0432      0.00000
     90       5.0896      0.00000
     91       5.1169      0.00000
     92       5.1299      0.00000
     93       5.1452      0.00000
     94       5.1725      0.00000
     95       5.2234      0.00000
     96       5.3118      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4879      2.00000
      2     -59.3815      2.00000
      3     -59.2909      2.00000
      4     -59.1987      2.00000
      5     -59.1836      2.00000
      6     -59.1105      2.00000
      7     -28.3953      2.00000
      8     -28.2929      2.00000
      9     -28.2016      2.00000
     10     -28.1858      2.00000
     11     -28.1167      2.00000
     12     -28.1098      2.00000
     13     -28.0880      2.00000
     14     -28.0828      2.00000
     15     -28.0189      2.00000
     16     -28.0134      2.00000
     17     -27.9915      2.00000
     18     -27.9221      2.00000
     19     -27.8997      2.00000
     20     -27.8819      2.00000
     21     -27.8303      2.00000
     22     -27.8128      2.00000
     23     -27.8121      2.00000
     24     -27.7428      2.00000
     25     -12.8801      2.00000
     26     -12.7543      2.00000
     27     -12.6599      2.00000
     28     -12.5604      2.00000
     29     -12.4687      2.00000
     30     -12.4120      2.00000
     31     -12.2151      2.00000
     32     -12.0647      2.00000
     33     -11.9544      2.00000
     34     -11.8434      2.00000
     35     -11.8101      2.00000
     36     -11.7034      2.00000
     37      -4.4598      2.00000
     38      -4.2300      2.00000
     39      -3.9550      2.00000
     40      -3.6287      2.00000
     41      -3.6149      2.00000
     42      -3.2550      2.00000
     43      -2.4559      2.00000
     44      -2.0804      2.00000
     45      -2.0357      2.00000
     46      -1.9353      2.00000
     47      -1.8664      2.00000
     48      -1.7881      2.00000
     49      -1.6998      2.00000
     50      -1.6598      2.00000
     51      -1.6245      2.00000
     52      -1.6184      2.00000
     53      -1.4263      2.00000
     54      -1.2491      2.00000
     55      -0.9819      2.00000
     56      -0.8344      2.00000
     57      -0.7117      2.00000
     58      -0.6581      2.00000
     59      -0.6047      2.00000
     60      -0.4424      2.00000
     61      -0.3091      2.00000
     62      -0.2221      2.00000
     63      -0.1779      2.00000
     64      -0.1140      2.00000
     65      -0.0797      2.00000
     66      -0.0246      2.00000
     67       0.0107      2.00000
     68       0.0323      2.00000
     69       0.0717      2.00000
     70       0.1373      2.00000
     71       0.1486      2.00000
     72       0.2030      2.00000
     73       2.0933      2.00000
     74       2.2309      2.00000
     75       2.3257      2.00000
     76       2.4214      2.00000
     77       2.4272      2.00000
     78       2.5338      2.00000
     79       3.8998      0.00000
     80       4.1074      0.00000
     81       4.2447      0.00000
     82       4.2880      0.00000
     83       4.4937      0.00000
     84       4.7025      0.00000
     85       4.8387      0.00000
     86       4.9216      0.00000
     87       5.0149      0.00000
     88       5.0922      0.00000
     89       5.1464      0.00000
     90       5.1906      0.00000
     91       5.2001      0.00000
     92       5.2048      0.00000
     93       5.2383      0.00000
     94       5.2777      0.00000
     95       5.3605      0.00000
     96       5.4612      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4862      2.00000
      2     -59.3798      2.00000
      3     -59.2892      2.00000
      4     -59.1971      2.00000
      5     -59.1819      2.00000
      6     -59.1089      2.00000
      7     -28.3837      2.00000
      8     -28.2812      2.00000
      9     -28.2290      2.00000
     10     -28.1900      2.00000
     11     -28.1273      2.00000
     12     -28.1262      2.00000
     13     -28.0981      2.00000
     14     -28.0765      2.00000
     15     -28.0348      2.00000
     16     -28.0240      2.00000
     17     -28.0073      2.00000
     18     -27.9430      2.00000
     19     -27.9328      2.00000
     20     -27.9250      2.00000
     21     -27.8555      2.00000
     22     -27.8409      2.00000
     23     -27.8234      2.00000
     24     -27.7534      2.00000
     25     -12.6163      2.00000
     26     -12.4935      2.00000
     27     -12.4010      2.00000
     28     -12.3043      2.00000
     29     -12.2091      2.00000
     30     -12.1608      2.00000
     31     -12.0516      2.00000
     32     -11.9121      2.00000
     33     -11.8088      2.00000
     34     -11.7025      2.00000
     35     -11.6654      2.00000
     36     -11.5687      2.00000
     37      -4.1608      2.00000
     38      -3.9461      2.00000
     39      -3.6997      2.00000
     40      -3.3960      2.00000
     41      -3.3454      2.00000
     42      -3.0826      2.00000
     43      -2.7954      2.00000
     44      -2.6935      2.00000
     45      -2.6415      2.00000
     46      -2.5732      2.00000
     47      -2.4880      2.00000
     48      -2.4273      2.00000
     49      -2.3820      2.00000
     50      -2.2656      2.00000
     51      -2.1346      2.00000
     52      -2.0366      2.00000
     53      -2.0154      2.00000
     54      -1.8737      2.00000
     55      -1.3812      2.00000
     56      -1.1823      2.00000
     57      -1.0064      2.00000
     58      -0.9516      2.00000
     59      -0.8321      2.00000
     60      -0.6530      2.00000
     61      -0.5800      2.00000
     62      -0.4746      2.00000
     63      -0.3837      2.00000
     64      -0.2872      2.00000
     65      -0.2637      2.00000
     66      -0.2569      2.00000
     67      -0.2005      2.00000
     68      -0.1611      2.00000
     69      -0.0703      2.00000
     70       0.0232      2.00000
     71       0.0682      2.00000
     72       0.1306      2.00000
     73       1.9413      2.00000
     74       2.0368      2.00000
     75       2.1302      2.00000
     76       2.2218      2.00000
     77       2.2640      2.00000
     78       2.3260      2.00000
     79       3.8851      0.00000
     80       4.1013      0.00000
     81       4.2960      0.00000
     82       4.3103      0.00000
     83       4.5385      0.00000
     84       4.7648      0.00000
     85       4.9935      0.00000
     86       5.0841      0.00000
     87       5.1820      0.00000
     88       5.2506      0.00000
     89       5.3127      0.00000
     90       5.3316      0.00000
     91       5.3554      0.00000
     92       5.4114      0.00000
     93       5.4207      0.00000
     94       5.4583      0.00000
     95       5.5472      0.00000
     96       5.6470      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4845      2.00000
      2     -59.3781      2.00000
      3     -59.2875      2.00000
      4     -59.1954      2.00000
      5     -59.1802      2.00000
      6     -59.1072      2.00000
      7     -28.3721      2.00000
      8     -28.2718      2.00000
      9     -28.2695      2.00000
     10     -28.1783      2.00000
     11     -28.1691      2.00000
     12     -28.1379      2.00000
     13     -28.0864      2.00000
     14     -28.0777      2.00000
     15     -28.0648      2.00000
     16     -28.0346      2.00000
     17     -27.9956      2.00000
     18     -27.9859      2.00000
     19     -27.9678      2.00000
     20     -27.9434      2.00000
     21     -27.8984      2.00000
     22     -27.8515      2.00000
     23     -27.8340      2.00000
     24     -27.7640      2.00000
     25     -12.3256      2.00000
     26     -12.2076      2.00000
     27     -12.1178      2.00000
     28     -12.0258      2.00000
     29     -11.9254      2.00000
     30     -11.9033      2.00000
     31     -11.8585      2.00000
     32     -11.7462      2.00000
     33     -11.6509      2.00000
     34     -11.5501      2.00000
     35     -11.5089      2.00000
     36     -11.4244      2.00000
     37      -3.9300      2.00000
     38      -3.7561      2.00000
     39      -3.6353      2.00000
     40      -3.5378      2.00000
     41      -3.3570      2.00000
     42      -3.3306      2.00000
     43      -3.2954      2.00000
     44      -3.2192      2.00000
     45      -3.1337      2.00000
     46      -3.0105      2.00000
     47      -2.9998      2.00000
     48      -2.8685      2.00000
     49      -2.7327      2.00000
     50      -2.6556      2.00000
     51      -2.6019      2.00000
     52      -2.5813      2.00000
     53      -2.5031      2.00000
     54      -2.4063      2.00000
     55      -1.5774      2.00000
     56      -1.3374      2.00000
     57      -1.1358      2.00000
     58      -1.0549      2.00000
     59      -0.9965      2.00000
     60      -0.8359      2.00000
     61      -0.8219      2.00000
     62      -0.7116      2.00000
     63      -0.6109      2.00000
     64      -0.5141      2.00000
     65      -0.5073      2.00000
     66      -0.4088      2.00000
     67      -0.3909      2.00000
     68      -0.2711      2.00000
     69      -0.1765      2.00000
     70      -0.0770      2.00000
     71      -0.0299      2.00000
     72       0.0427      2.00000
     73       1.7550      2.00000
     74       1.8495      2.00000
     75       1.9427      2.00000
     76       2.0343      2.00000
     77       2.0808      2.00000
     78       2.1408      2.00000
     79       4.0921      0.00000
     80       4.2961      0.00000
     81       4.4890      0.00000
     82       4.5306      0.00000
     83       4.6957      0.00000
     84       4.9110      0.00000
     85       5.1375      0.00000
     86       5.3077      0.00000
     87       5.4011      0.00000
     88       5.4573      0.00000
     89       5.4775      0.00000
     90       5.5204      0.00000
     91       5.5819      0.00000
     92       5.6246      0.00000
     93       5.6872      0.00000
     94       5.7410      0.00000
     95       5.7757      0.00000
     96       5.8559      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4831      2.00000
      2     -59.3767      2.00000
      3     -59.2860      2.00000
      4     -59.1939      2.00000
      5     -59.1787      2.00000
      6     -59.1057      2.00000
      7     -28.3619      2.00000
      8     -28.3090      2.00000
      9     -28.2592      2.00000
     10     -28.2065      2.00000
     11     -28.1680      2.00000
     12     -28.1472      2.00000
     13     -28.1151      2.00000
     14     -28.0761      2.00000
     15     -28.0546      2.00000
     16     -28.0440      2.00000
     17     -28.0233      2.00000
     18     -28.0050      2.00000
     19     -27.9853      2.00000
     20     -27.9527      2.00000
     21     -27.9357      2.00000
     22     -27.8608      2.00000
     23     -27.8433      2.00000
     24     -27.7733      2.00000
     25     -12.0398      2.00000
     26     -11.9287      2.00000
     27     -11.8432      2.00000
     28     -11.7622      2.00000
     29     -11.7036      2.00000
     30     -11.6499      2.00000
     31     -11.6310      2.00000
     32     -11.5785      2.00000
     33     -11.4977      2.00000
     34     -11.4045      2.00000
     35     -11.3595      2.00000
     36     -11.2888      2.00000
     37      -4.2203      2.00000
     38      -4.1499      2.00000
     39      -4.0598      2.00000
     40      -3.9655      2.00000
     41      -3.8186      2.00000
     42      -3.8161      2.00000
     43      -3.5813      2.00000
     44      -3.5176      2.00000
     45      -3.4216      2.00000
     46      -3.3326      2.00000
     47      -3.1615      2.00000
     48      -3.0867      2.00000
     49      -3.0831      2.00000
     50      -2.9197      2.00000
     51      -2.7526      2.00000
     52      -2.6713      2.00000
     53      -2.5849      2.00000
     54      -2.3771      2.00000
     55      -1.6162      2.00000
     56      -1.3786      2.00000
     57      -1.2412      2.00000
     58      -1.1209      2.00000
     59      -1.0863      2.00000
     60      -1.0302      2.00000
     61      -0.9708      2.00000
     62      -0.9015      2.00000
     63      -0.7908      2.00000
     64      -0.7184      2.00000
     65      -0.6981      2.00000
     66      -0.5658      2.00000
     67      -0.5037      2.00000
     68      -0.3729      2.00000
     69      -0.2742      2.00000
     70      -0.1707      2.00000
     71      -0.1251      2.00000
     72      -0.0425      2.00000
     73       1.6330      2.00000
     74       1.7293      2.00000
     75       1.8225      2.00000
     76       1.9139      2.00000
     77       1.9585      2.00000
     78       2.0206      2.00000
     79       4.3930      0.00000
     80       4.5715      0.00000
     81       4.7268      0.00000
     82       4.8351      0.00000
     83       4.8835      0.00000
     84       5.0754      0.00000
     85       5.2305      0.00000
     86       5.4059      0.00000
     87       5.5298      0.00000
     88       5.5818      0.00000
     89       5.6400      0.00000
     90       5.7679      0.00000
     91       5.7795      0.00000
     92       5.8756      0.00000
     93       5.9571      0.00000
     94       6.0368      0.00000
     95       6.1176      0.00000
     96       6.1269      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4820      2.00000
      2     -59.3756      2.00000
      3     -59.2849      2.00000
      4     -59.1928      2.00000
      5     -59.1777      2.00000
      6     -59.1046      2.00000
      7     -28.3543      2.00000
      8     -28.3364      2.00000
      9     -28.2515      2.00000
     10     -28.2340      2.00000
     11     -28.1603      2.00000
     12     -28.1541      2.00000
     13     -28.1425      2.00000
     14     -28.0684      2.00000
     15     -28.0509      2.00000
     16     -28.0508      2.00000
     17     -28.0470      2.00000
     18     -28.0323      2.00000
     19     -27.9776      2.00000
     20     -27.9631      2.00000
     21     -27.9596      2.00000
     22     -27.8677      2.00000
     23     -27.8501      2.00000
     24     -27.7802      2.00000
     25     -11.8018      2.00000
     26     -11.6994      2.00000
     27     -11.6235      2.00000
     28     -11.5768      2.00000
     29     -11.5221      2.00000
     30     -11.4800      2.00000
     31     -11.4249      2.00000
     32     -11.4159      2.00000
     33     -11.3608      2.00000
     34     -11.2866      2.00000
     35     -11.2400      2.00000
     36     -11.1826      2.00000
     37      -4.6568      2.00000
     38      -4.5700      2.00000
     39      -4.4823      2.00000
     40      -4.3870      2.00000
     41      -4.2608      2.00000
     42      -4.2412      2.00000
     43      -3.8968      2.00000
     44      -3.8124      2.00000
     45      -3.7271      2.00000
     46      -3.6279      2.00000
     47      -3.4640      2.00000
     48      -3.4442      2.00000
     49      -2.9828      2.00000
     50      -2.8067      2.00000
     51      -2.6515      2.00000
     52      -2.4806      2.00000
     53      -2.4750      2.00000
     54      -2.2637      2.00000
     55      -1.5882      2.00000
     56      -1.4038      2.00000
     57      -1.3202      2.00000
     58      -1.2125      2.00000
     59      -1.1655      2.00000
     60      -1.0958      2.00000
     61      -1.0633      2.00000
     62      -1.0372      2.00000
     63      -0.9189      2.00000
     64      -0.8562      2.00000
     65      -0.8314      2.00000
     66      -0.6770      2.00000
     67      -0.5888      2.00000
     68      -0.4510      2.00000
     69      -0.3485      2.00000
     70      -0.2416      2.00000
     71      -0.1973      2.00000
     72      -0.1072      2.00000
     73       1.5873      2.00000
     74       1.6857      2.00000
     75       1.7788      2.00000
     76       1.8707      2.00000
     77       1.9180      2.00000
     78       1.9816      2.00000
     79       4.5972      0.00000
     80       4.7422      0.00000
     81       4.8602      0.00000
     82       4.9936      0.00000
     83       5.0653      0.00000
     84       5.2220      0.00000
     85       5.2793      0.00000
     86       5.4821      0.00000
     87       5.5945      0.00000
     88       5.6592      0.00000
     89       5.7048      0.00000
     90       5.8287      0.00000
     91       5.9886      0.00000
     92       6.0863      0.00000
     93       6.1516      0.00000
     94       6.2326      0.00000
     95       6.3585      0.00000
     96       6.4029      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3750      2.00000
      3     -59.2844      2.00000
      4     -59.1922      2.00000
      5     -59.1771      2.00000
      6     -59.1040      2.00000
      7     -28.3509      2.00000
      8     -28.3502      2.00000
      9     -28.2485      2.00000
     10     -28.2474      2.00000
     11     -28.1577      2.00000
     12     -28.1571      2.00000
     13     -28.1563      2.00000
     14     -28.0653      2.00000
     15     -28.0643      2.00000
     16     -28.0545      2.00000
     17     -28.0468      2.00000
     18     -28.0430      2.00000
     19     -27.9777      2.00000
     20     -27.9735      2.00000
     21     -27.9632      2.00000
     22     -27.8714      2.00000
     23     -27.8538      2.00000
     24     -27.7839      2.00000
     25     -11.6618      2.00000
     26     -11.5673      2.00000
     27     -11.5141      2.00000
     28     -11.4710      2.00000
     29     -11.4292      2.00000
     30     -11.3803      2.00000
     31     -11.3349      2.00000
     32     -11.2961      2.00000
     33     -11.2696      2.00000
     34     -11.2155      2.00000
     35     -11.1730      2.00000
     36     -11.1239      2.00000
     37      -4.8963      2.00000
     38      -4.8078      2.00000
     39      -4.7201      2.00000
     40      -4.6248      2.00000
     41      -4.5026      2.00000
     42      -4.4801      2.00000
     43      -4.0870      2.00000
     44      -3.9969      2.00000
     45      -3.9100      2.00000
     46      -3.8086      2.00000
     47      -3.6648      2.00000
     48      -3.6367      2.00000
     49      -2.8421      2.00000
     50      -2.6904      2.00000
     51      -2.5632      2.00000
     52      -2.4181      2.00000
     53      -2.3702      2.00000
     54      -2.2111      2.00000
     55      -1.5516      2.00000
     56      -1.4405      2.00000
     57      -1.3387      2.00000
     58      -1.2736      2.00000
     59      -1.2308      2.00000
     60      -1.1195      2.00000
     61      -1.1011      2.00000
     62      -1.0914      2.00000
     63      -0.9923      2.00000
     64      -0.9222      2.00000
     65      -0.9004      2.00000
     66      -0.7367      2.00000
     67      -0.6341      2.00000
     68      -0.4927      2.00000
     69      -0.3879      2.00000
     70      -0.2791      2.00000
     71      -0.2350      2.00000
     72      -0.1414      2.00000
     73       1.5883      2.00000
     74       1.6834      2.00000
     75       1.7766      2.00000
     76       1.8686      2.00000
     77       1.9229      2.00000
     78       1.9831      2.00000
     79       4.6063      0.00000
     80       4.7515      0.00000
     81       4.8728      0.00000
     82       5.0138      0.00000
     83       5.1349      0.00000
     84       5.2990      0.00000
     85       5.3117      0.00000
     86       5.5944      0.00000
     87       5.6827      0.00000
     88       5.6900      0.00000
     89       5.7773      0.00000
     90       5.9033      0.00000
     91       5.9998      0.00000
     92       6.1873      0.00000
     93       6.2949      0.00000
     94       6.3355      0.00000
     95       6.4254      0.00000
     96       6.4729      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4881      2.00000
      2     -59.3817      2.00000
      3     -59.2911      2.00000
      4     -59.1990      2.00000
      5     -59.1838      2.00000
      6     -59.1108      2.00000
      7     -28.3969      2.00000
      8     -28.2945      2.00000
      9     -28.2032      2.00000
     10     -28.1784      2.00000
     11     -28.1166      2.00000
     12     -28.1113      2.00000
     13     -28.0896      2.00000
     14     -28.0754      2.00000
     15     -28.0205      2.00000
     16     -28.0133      2.00000
     17     -27.9841      2.00000
     18     -27.9220      2.00000
     19     -27.8923      2.00000
     20     -27.8745      2.00000
     21     -27.8302      2.00000
     22     -27.8127      2.00000
     23     -27.8047      2.00000
     24     -27.7427      2.00000
     25     -12.9147      2.00000
     26     -12.7886      2.00000
     27     -12.6940      2.00000
     28     -12.5942      2.00000
     29     -12.5029      2.00000
     30     -12.4454      2.00000
     31     -12.2364      2.00000
     32     -12.0848      2.00000
     33     -11.9736      2.00000
     34     -11.8620      2.00000
     35     -11.8292      2.00000
     36     -11.7212      2.00000
     37      -4.4998      2.00000
     38      -4.2682      2.00000
     39      -3.9900      2.00000
     40      -3.6667      2.00000
     41      -3.6465      2.00000
     42      -3.2842      2.00000
     43      -2.4315      2.00000
     44      -2.0058      2.00000
     45      -1.9035      2.00000
     46      -1.8076      2.00000
     47      -1.7336      2.00000
     48      -1.6517      2.00000
     49      -1.5630      2.00000
     50      -1.5518      2.00000
     51      -1.5332      2.00000
     52      -1.5113      2.00000
     53      -1.2729      2.00000
     54      -1.0913      2.00000
     55      -0.9543      2.00000
     56      -0.8419      2.00000
     57      -0.7371      2.00000
     58      -0.6465      2.00000
     59      -0.6369      2.00000
     60      -0.5377      2.00000
     61      -0.2753      2.00000
     62      -0.2159      2.00000
     63      -0.1829      2.00000
     64      -0.1053      2.00000
     65      -0.0843      2.00000
     66      -0.0116      2.00000
     67       0.0090      2.00000
     68       0.0815      2.00000
     69       0.0908      2.00000
     70       0.0943      2.00000
     71       0.1325      2.00000
     72       0.1816      2.00000
     73       2.1455      2.00000
     74       2.2953      2.00000
     75       2.3929      2.00000
     76       2.4845      2.00000
     77       2.4906      2.00000
     78       2.6062      2.00000
     79       3.8910      0.00000
     80       4.0951      0.00000
     81       4.2265      0.00000
     82       4.2624      0.00000
     83       4.4434      0.00000
     84       4.6308      0.00000
     85       4.8122      0.00000
     86       4.8921      0.00000
     87       4.9790      0.00000
     88       5.0617      0.00000
     89       5.1588      0.00000
     90       5.1606      0.00000
     91       5.1637      0.00000
     92       5.1724      0.00000
     93       5.2215      0.00000
     94       5.2478      0.00000
     95       5.3384      0.00000
     96       5.4367      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4866      2.00000
      2     -59.3802      2.00000
      3     -59.2896      2.00000
      4     -59.1974      2.00000
      5     -59.1823      2.00000
      6     -59.1092      2.00000
      7     -28.3864      2.00000
      8     -28.2838      2.00000
      9     -28.2157      2.00000
     10     -28.1926      2.00000
     11     -28.1286      2.00000
     12     -28.1128      2.00000
     13     -28.1007      2.00000
     14     -28.0791      2.00000
     15     -28.0253      2.00000
     16     -28.0214      2.00000
     17     -28.0099      2.00000
     18     -27.9340      2.00000
     19     -27.9296      2.00000
     20     -27.9117      2.00000
     21     -27.8422      2.00000
     22     -27.8421      2.00000
     23     -27.8247      2.00000
     24     -27.7546      2.00000
     25     -12.6789      2.00000
     26     -12.5553      2.00000
     27     -12.4623      2.00000
     28     -12.3648      2.00000
     29     -12.2705      2.00000
     30     -12.2197      2.00000
     31     -12.0904      2.00000
     32     -11.9478      2.00000
     33     -11.8428      2.00000
     34     -11.7353      2.00000
     35     -11.6993      2.00000
     36     -11.6000      2.00000
     37      -4.2225      2.00000
     38      -4.0025      2.00000
     39      -3.7451      2.00000
     40      -3.4229      2.00000
     41      -3.3976      2.00000
     42      -3.0748      2.00000
     43      -2.5751      2.00000
     44      -2.5037      2.00000
     45      -2.4685      2.00000
     46      -2.3781      2.00000
     47      -2.2826      2.00000
     48      -2.2024      2.00000
     49      -2.1692      2.00000
     50      -2.1079      2.00000
     51      -1.8996      2.00000
     52      -1.8294      2.00000
     53      -1.7832      2.00000
     54      -1.6317      2.00000
     55      -1.4024      2.00000
     56      -1.2479      2.00000
     57      -1.1240      2.00000
     58      -1.0578      2.00000
     59      -0.9993      2.00000
     60      -0.8283      2.00000
     61      -0.4968      2.00000
     62      -0.4667      2.00000
     63      -0.3896      2.00000
     64      -0.3230      2.00000
     65      -0.2911      2.00000
     66      -0.2233      2.00000
     67      -0.1949      2.00000
     68      -0.1668      2.00000
     69      -0.1206      2.00000
     70      -0.0933      2.00000
     71      -0.0511      2.00000
     72       0.0006      2.00000
     73       2.1106      2.00000
     74       2.2004      2.00000
     75       2.2939      2.00000
     76       2.3852      2.00000
     77       2.4276      2.00000
     78       2.4845      2.00000
     79       3.7401      0.00000
     80       3.9598      0.00000
     81       4.1502      0.00000
     82       4.1691      0.00000
     83       4.3906      0.00000
     84       4.6027      0.00000
     85       4.9315      0.00000
     86       5.0393      0.00000
     87       5.1187      0.00000
     88       5.1898      0.00000
     89       5.2681      0.00000
     90       5.2873      0.00000
     91       5.3465      0.00000
     92       5.3627      0.00000
     93       5.3778      0.00000
     94       5.4545      0.00000
     95       5.5455      0.00000
     96       5.6382      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4850      2.00000
      2     -59.3786      2.00000
      3     -59.2879      2.00000
      4     -59.1958      2.00000
      5     -59.1806      2.00000
      6     -59.1076      2.00000
      7     -28.3751      2.00000
      8     -28.2725      2.00000
      9     -28.2546      2.00000
     10     -28.1813      2.00000
     11     -28.1519      2.00000
     12     -28.1414      2.00000
     13     -28.0894      2.00000
     14     -28.0678      2.00000
     15     -28.0605      2.00000
     16     -28.0382      2.00000
     17     -27.9986      2.00000
     18     -27.9687      2.00000
     19     -27.9506      2.00000
     20     -27.9469      2.00000
     21     -27.8812      2.00000
     22     -27.8550      2.00000
     23     -27.8375      2.00000
     24     -27.7675      2.00000
     25     -12.4056      2.00000
     26     -12.2859      2.00000
     27     -12.1953      2.00000
     28     -12.1017      2.00000
     29     -12.0030      2.00000
     30     -11.9690      2.00000
     31     -11.9148      2.00000
     32     -11.7907      2.00000
     33     -11.6930      2.00000
     34     -11.5906      2.00000
     35     -11.5507      2.00000
     36     -11.4625      2.00000
     37      -3.9411      2.00000
     38      -3.7410      2.00000
     39      -3.5263      2.00000
     40      -3.3138      2.00000
     41      -3.1672      2.00000
     42      -3.1461      2.00000
     43      -3.1173      2.00000
     44      -3.0316      2.00000
     45      -2.9336      2.00000
     46      -2.8644      2.00000
     47      -2.8030      2.00000
     48      -2.7861      2.00000
     49      -2.6142      2.00000
     50      -2.5012      2.00000
     51      -2.4121      2.00000
     52      -2.3123      2.00000
     53      -2.3111      2.00000
     54      -2.1922      2.00000
     55      -1.6913      2.00000
     56      -1.4942      2.00000
     57      -1.3360      2.00000
     58      -1.2476      2.00000
     59      -1.1952      2.00000
     60      -1.0310      2.00000
     61      -0.7603      2.00000
     62      -0.7024      2.00000
     63      -0.6286      2.00000
     64      -0.5538      2.00000
     65      -0.5167      2.00000
     66      -0.4478      2.00000
     67      -0.4124      2.00000
     68      -0.4098      2.00000
     69      -0.3329      2.00000
     70      -0.3064      2.00000
     71      -0.2642      2.00000
     72      -0.1819      2.00000
     73       1.9956      2.00000
     74       2.0864      2.00000
     75       2.1793      2.00000
     76       2.2711      2.00000
     77       2.3230      2.00000
     78       2.3780      2.00000
     79       3.8047      0.00000
     80       4.0251      0.00000
     81       4.2450      0.00000
     82       4.2667      0.00000
     83       4.4835      0.00000
     84       4.7176      0.00000
     85       5.0698      0.00000
     86       5.2260      0.00000
     87       5.3267      0.00000
     88       5.3986      0.00000
     89       5.4237      0.00000
     90       5.4814      0.00000
     91       5.5408      0.00000
     92       5.6533      0.00000
     93       5.7090      0.00000
     94       5.7342      0.00000
     95       5.8176      0.00000
     96       5.9015      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4834      2.00000
      2     -59.3771      2.00000
      3     -59.2864      2.00000
      4     -59.1943      2.00000
      5     -59.1791      2.00000
      6     -59.1061      2.00000
      7     -28.3645      2.00000
      8     -28.2909      2.00000
      9     -28.2618      2.00000
     10     -28.1884      2.00000
     11     -28.1706      2.00000
     12     -28.1535      2.00000
     13     -28.0969      2.00000
     14     -28.0787      2.00000
     15     -28.0573      2.00000
     16     -28.0503      2.00000
     17     -28.0052      2.00000
     18     -27.9879      2.00000
     19     -27.9869      2.00000
     20     -27.9591      2.00000
     21     -27.9176      2.00000
     22     -27.8672      2.00000
     23     -27.8496      2.00000
     24     -27.7797      2.00000
     25     -12.1212      2.00000
     26     -12.0075      2.00000
     27     -11.9204      2.00000
     28     -11.8346      2.00000
     29     -11.7574      2.00000
     30     -11.7274      2.00000
     31     -11.6932      2.00000
     32     -11.6266      2.00000
     33     -11.5393      2.00000
     34     -11.4433      2.00000
     35     -11.3996      2.00000
     36     -11.3244      2.00000
     37      -3.9317      2.00000
     38      -3.8629      2.00000
     39      -3.7762      2.00000
     40      -3.6802      2.00000
     41      -3.5267      2.00000
     42      -3.5025      2.00000
     43      -3.4485      2.00000
     44      -3.3600      2.00000
     45      -3.2560      2.00000
     46      -3.1661      2.00000
     47      -3.1126      2.00000
     48      -2.9147      2.00000
     49      -2.8323      2.00000
     50      -2.8082      2.00000
     51      -2.7539      2.00000
     52      -2.7050      2.00000
     53      -2.5849      2.00000
     54      -2.4211      2.00000
     55      -1.7925      2.00000
     56      -1.5854      2.00000
     57      -1.4516      2.00000
     58      -1.3309      2.00000
     59      -1.3201      2.00000
     60      -1.1787      2.00000
     61      -0.9967      2.00000
     62      -0.9190      2.00000
     63      -0.8466      2.00000
     64      -0.7678      2.00000
     65      -0.7212      2.00000
     66      -0.6544      2.00000
     67      -0.6248      2.00000
     68      -0.6057      2.00000
     69      -0.5295      2.00000
     70      -0.5099      2.00000
     71      -0.4630      2.00000
     72      -0.3585      2.00000
     73       1.9013      2.00000
     74       1.9945      2.00000
     75       2.0876      2.00000
     76       2.1792      2.00000
     77       2.2278      2.00000
     78       2.2862      2.00000
     79       4.0722      0.00000
     80       4.2758      0.00000
     81       4.4775      0.00000
     82       4.5511      0.00000
     83       4.7025      0.00000
     84       4.9415      0.00000
     85       5.2017      0.00000
     86       5.3765      0.00000
     87       5.4843      0.00000
     88       5.5386      0.00000
     89       5.5869      0.00000
     90       5.7181      0.00000
     91       5.8301      0.00000
     92       5.9264      0.00000
     93       6.0272      0.00000
     94       6.1198      0.00000
     95       6.1340      0.00000
     96       6.2226      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4822      2.00000
      2     -59.3758      2.00000
      3     -59.2852      2.00000
      4     -59.1930      2.00000
      5     -59.1779      2.00000
      6     -59.1048      2.00000
      7     -28.3559      2.00000
      8     -28.3202      2.00000
      9     -28.2531      2.00000
     10     -28.2177      2.00000
     11     -28.1635      2.00000
     12     -28.1620      2.00000
     13     -28.1263      2.00000
     14     -28.0701      2.00000
     15     -28.0603      2.00000
     16     -28.0487      2.00000
     17     -28.0345      2.00000
     18     -28.0161      2.00000
     19     -27.9792      2.00000
     20     -27.9690      2.00000
     21     -27.9469      2.00000
     22     -27.8772      2.00000
     23     -27.8595      2.00000
     24     -27.7896      2.00000
     25     -11.8620      2.00000
     26     -11.7564      2.00000
     27     -11.6762      2.00000
     28     -11.6185      2.00000
     29     -11.5684      2.00000
     30     -11.5129      2.00000
     31     -11.4802      2.00000
     32     -11.4532      2.00000
     33     -11.3945      2.00000
     34     -11.3125      2.00000
     35     -11.2665      2.00000
     36     -11.2048      2.00000
     37      -4.3772      2.00000
     38      -4.2991      2.00000
     39      -4.2100      2.00000
     40      -4.1159      2.00000
     41      -3.9832      2.00000
     42      -3.9707      2.00000
     43      -3.7060      2.00000
     44      -3.6321      2.00000
     45      -3.5487      2.00000
     46      -3.4532      2.00000
     47      -3.2644      2.00000
     48      -3.2644      2.00000
     49      -3.0324      2.00000
     50      -2.8467      2.00000
     51      -2.6857      2.00000
     52      -2.5256      2.00000
     53      -2.5125      2.00000
     54      -2.2950      2.00000
     55      -1.7919      2.00000
     56      -1.6304      2.00000
     57      -1.5300      2.00000
     58      -1.4205      2.00000
     59      -1.3494      2.00000
     60      -1.2770      2.00000
     61      -1.1841      2.00000
     62      -1.0929      2.00000
     63      -1.0130      2.00000
     64      -0.9364      2.00000
     65      -0.8783      2.00000
     66      -0.8216      2.00000
     67      -0.7878      2.00000
     68      -0.7556      2.00000
     69      -0.6904      2.00000
     70      -0.6696      2.00000
     71      -0.6174      2.00000
     72      -0.5107      2.00000
     73       1.8619      2.00000
     74       1.9595      2.00000
     75       2.0526      2.00000
     76       2.1442      2.00000
     77       2.1897      2.00000
     78       2.2531      2.00000
     79       4.4383      0.00000
     80       4.6182      0.00000
     81       4.7872      0.00000
     82       4.9238      0.00000
     83       4.9740      0.00000
     84       5.1782      0.00000
     85       5.3371      0.00000
     86       5.4712      0.00000
     87       5.5756      0.00000
     88       5.6748      0.00000
     89       5.6831      0.00000
     90       5.8404      0.00000
     91       5.9135      0.00000
     92       6.0329      0.00000
     93       6.1327      0.00000
     94       6.1641      0.00000
     95       6.2268      0.00000
     96       6.4289      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3750      2.00000
      3     -59.2844      2.00000
      4     -59.1922      2.00000
      5     -59.1771      2.00000
      6     -59.1040      2.00000
      7     -28.3503      2.00000
      8     -28.3391      2.00000
      9     -28.2475      2.00000
     10     -28.2367      2.00000
     11     -28.1699      2.00000
     12     -28.1563      2.00000
     13     -28.1452      2.00000
     14     -28.0667      2.00000
     15     -28.0644      2.00000
     16     -28.0535      2.00000
     17     -28.0430      2.00000
     18     -28.0350      2.00000
     19     -27.9754      2.00000
     20     -27.9736      2.00000
     21     -27.9659      2.00000
     22     -27.8836      2.00000
     23     -27.8660      2.00000
     24     -27.7961      2.00000
     25     -11.6737      2.00000
     26     -11.5770      2.00000
     27     -11.5201      2.00000
     28     -11.4775      2.00000
     29     -11.4319      2.00000
     30     -11.3867      2.00000
     31     -11.3371      2.00000
     32     -11.3050      2.00000
     33     -11.2725      2.00000
     34     -11.2161      2.00000
     35     -11.1739      2.00000
     36     -11.1233      2.00000
     37      -4.7022      2.00000
     38      -4.6157      2.00000
     39      -4.5278      2.00000
     40      -4.4329      2.00000
     41      -4.3084      2.00000
     42      -4.2881      2.00000
     43      -3.9646      2.00000
     44      -3.8812      2.00000
     45      -3.7961      2.00000
     46      -3.6964      2.00000
     47      -3.5468      2.00000
     48      -3.5268      2.00000
     49      -2.8603      2.00000
     50      -2.7040      2.00000
     51      -2.5708      2.00000
     52      -2.4193      2.00000
     53      -2.3749      2.00000
     54      -2.2100      2.00000
     55      -1.7628      2.00000
     56      -1.6698      2.00000
     57      -1.5685      2.00000
     58      -1.4687      2.00000
     59      -1.3596      2.00000
     60      -1.3311      2.00000
     61      -1.3070      2.00000
     62      -1.2089      2.00000
     63      -1.1097      2.00000
     64      -1.0530      2.00000
     65      -0.9643      2.00000
     66      -0.9363      2.00000
     67      -0.8904      2.00000
     68      -0.8469      2.00000
     69      -0.7947      2.00000
     70      -0.7671      2.00000
     71      -0.7085      2.00000
     72      -0.6222      2.00000
     73       1.8654      2.00000
     74       1.9688      2.00000
     75       2.0621      2.00000
     76       2.1548      2.00000
     77       2.2023      2.00000
     78       2.2710      2.00000
     79       4.7436      0.00000
     80       4.8906      0.00000
     81       5.0202      0.00000
     82       5.1698      0.00000
     83       5.2540      0.00000
     84       5.3365      0.00000
     85       5.4705      0.00000
     86       5.5386      0.00000
     87       5.6284      0.00000
     88       5.7241      0.00000
     89       5.8085      0.00000
     90       5.8775      0.00000
     91       5.9025      0.00000
     92       6.0320      0.00000
     93       6.1410      0.00000
     94       6.1686      0.00000
     95       6.2482      0.00000
     96       6.3055      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4811      2.00000
      2     -59.3747      2.00000
      3     -59.2841      2.00000
      4     -59.1919      2.00000
      5     -59.1768      2.00000
      6     -59.1037      2.00000
      7     -28.3483      2.00000
      8     -28.3456      2.00000
      9     -28.2455      2.00000
     10     -28.2433      2.00000
     11     -28.1721      2.00000
     12     -28.1543      2.00000
     13     -28.1518      2.00000
     14     -28.0690      2.00000
     15     -28.0624      2.00000
     16     -28.0601      2.00000
     17     -28.0416      2.00000
     18     -28.0411      2.00000
     19     -27.9777      2.00000
     20     -27.9725      2.00000
     21     -27.9716      2.00000
     22     -27.8859      2.00000
     23     -27.8682      2.00000
     24     -27.7983      2.00000
     25     -11.6030      2.00000
     26     -11.5114      2.00000
     27     -11.4721      2.00000
     28     -11.4225      2.00000
     29     -11.3908      2.00000
     30     -11.3308      2.00000
     31     -11.2975      2.00000
     32     -11.2411      2.00000
     33     -11.2291      2.00000
     34     -11.1769      2.00000
     35     -11.1405      2.00000
     36     -11.0938      2.00000
     37      -4.8171      2.00000
     38      -4.7292      2.00000
     39      -4.6414      2.00000
     40      -4.5464      2.00000
     41      -4.4235      2.00000
     42      -4.4017      2.00000
     43      -4.0589      2.00000
     44      -3.9727      2.00000
     45      -3.8866      2.00000
     46      -3.7861      2.00000
     47      -3.6450      2.00000
     48      -3.6207      2.00000
     49      -2.7870      2.00000
     50      -2.6436      2.00000
     51      -2.5238      2.00000
     52      -2.3868      2.00000
     53      -2.3237      2.00000
     54      -2.1840      2.00000
     55      -1.7495      2.00000
     56      -1.6817      2.00000
     57      -1.5810      2.00000
     58      -1.4825      2.00000
     59      -1.3618      2.00000
     60      -1.3528      2.00000
     61      -1.3458      2.00000
     62      -1.2524      2.00000
     63      -1.1359      2.00000
     64      -1.0994      2.00000
     65      -0.9975      2.00000
     66      -0.9670      2.00000
     67      -0.9255      2.00000
     68      -0.8848      2.00000
     69      -0.8263      2.00000
     70      -0.7991      2.00000
     71      -0.7348      2.00000
     72      -0.6677      2.00000
     73       1.8753      2.00000
     74       1.9798      2.00000
     75       2.0733      2.00000
     76       2.1666      2.00000
     77       2.2167      2.00000
     78       2.2863      2.00000
     79       4.8313      0.00000
     80       4.9605      0.00000
     81       5.0813      0.00000
     82       5.2342      0.00000
     83       5.3777      0.00000
     84       5.4194      0.00000
     85       5.5376      0.00000
     86       5.5844      0.00000
     87       5.6588      0.00000
     88       5.7647      0.00000
     89       5.8581      0.00000
     90       5.8927      0.00000
     91       5.9502      0.00000
     92       6.0773      0.00000
     93       6.1864      0.00000
     94       6.1982      0.00000
     95       6.2555      0.00000
     96       6.3338      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4851      2.00000
      2     -59.3787      2.00000
      3     -59.2881      2.00000
      4     -59.1960      2.00000
      5     -59.1808      2.00000
      6     -59.1078      2.00000
      7     -28.3762      2.00000
      8     -28.2736      2.00000
      9     -28.2475      2.00000
     10     -28.1823      2.00000
     11     -28.1448      2.00000
     12     -28.1437      2.00000
     13     -28.0905      2.00000
     14     -28.0689      2.00000
     15     -28.0534      2.00000
     16     -28.0405      2.00000
     17     -27.9996      2.00000
     18     -27.9616      2.00000
     19     -27.9492      2.00000
     20     -27.9435      2.00000
     21     -27.8740      2.00000
     22     -27.8574      2.00000
     23     -27.8398      2.00000
     24     -27.7698      2.00000
     25     -12.4330      2.00000
     26     -12.3128      2.00000
     27     -12.2219      2.00000
     28     -12.1278      2.00000
     29     -12.0296      2.00000
     30     -11.9928      2.00000
     31     -11.9330      2.00000
     32     -11.8060      2.00000
     33     -11.7075      2.00000
     34     -11.6045      2.00000
     35     -11.5651      2.00000
     36     -11.4755      2.00000
     37      -3.9527      2.00000
     38      -3.7469      2.00000
     39      -3.5167      2.00000
     40      -3.2318      2.00000
     41      -3.1285      2.00000
     42      -3.0892      2.00000
     43      -3.0005      2.00000
     44      -2.9208      2.00000
     45      -2.8495      2.00000
     46      -2.7987      2.00000
     47      -2.7200      2.00000
     48      -2.6809      2.00000
     49      -2.5900      2.00000
     50      -2.3803      2.00000
     51      -2.3026      2.00000
     52      -2.1922      2.00000
     53      -2.1743      2.00000
     54      -2.0713      2.00000
     55      -1.7650      2.00000
     56      -1.5905      2.00000
     57      -1.4510      2.00000
     58      -1.3659      2.00000
     59      -1.3126      2.00000
     60      -1.1497      2.00000
     61      -0.8252      2.00000
     62      -0.7373      2.00000
     63      -0.6944      2.00000
     64      -0.6415      2.00000
     65      -0.5467      2.00000
     66      -0.5319      2.00000
     67      -0.4418      2.00000
     68      -0.4280      2.00000
     69      -0.3926      2.00000
     70      -0.3742      2.00000
     71      -0.3155      2.00000
     72      -0.1633      2.00000
     73       2.1027      2.00000
     74       2.1943      2.00000
     75       2.2864      2.00000
     76       2.3785      2.00000
     77       2.4333      2.00000
     78       2.4869      2.00000
     79       3.6688      0.00000
     80       3.8988      0.00000
     81       4.1333      0.00000
     82       4.1475      0.00000
     83       4.3860      0.00000
     84       4.6277      0.00000
     85       5.0385      0.00000
     86       5.1868      0.00000
     87       5.2888      0.00000
     88       5.3663      0.00000
     89       5.3878      0.00000
     90       5.4633      0.00000
     91       5.4982      0.00000
     92       5.6619      0.00000
     93       5.7007      0.00000
     94       5.7512      0.00000
     95       5.8291      0.00000
     96       5.9201      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4836      2.00000
      2     -59.3773      2.00000
      3     -59.2866      2.00000
      4     -59.1945      2.00000
      5     -59.1793      2.00000
      6     -59.1063      2.00000
      7     -28.3659      2.00000
      8     -28.2782      2.00000
      9     -28.2633      2.00000
     10     -28.1756      2.00000
     11     -28.1721      2.00000
     12     -28.1600      2.00000
     13     -28.0842      2.00000
     14     -28.0802      2.00000
     15     -28.0587      2.00000
     16     -28.0568      2.00000
     17     -27.9924      2.00000
     18     -27.9894      2.00000
     19     -27.9742      2.00000
     20     -27.9655      2.00000
     21     -27.9048      2.00000
     22     -27.8737      2.00000
     23     -27.8561      2.00000
     24     -27.7862      2.00000
     25     -12.1641      2.00000
     26     -12.0492      2.00000
     27     -11.9613      2.00000
     28     -11.8737      2.00000
     29     -11.7855      2.00000
     30     -11.7684      2.00000
     31     -11.7275      2.00000
     32     -11.6505      2.00000
     33     -11.5608      2.00000
     34     -11.4636      2.00000
     35     -11.4207      2.00000
     36     -11.3430      2.00000
     37      -3.7843      2.00000
     38      -3.6260      2.00000
     39      -3.5726      2.00000
     40      -3.4618      2.00000
     41      -3.3685      2.00000
     42      -3.3254      2.00000
     43      -3.2557      2.00000
     44      -3.2443      2.00000
     45      -3.1624      2.00000
     46      -3.0629      2.00000
     47      -3.0019      2.00000
     48      -2.8261      2.00000
     49      -2.7773      2.00000
     50      -2.6665      2.00000
     51      -2.6422      2.00000
     52      -2.6234      2.00000
     53      -2.5362      2.00000
     54      -2.4251      2.00000
     55      -1.9584      2.00000
     56      -1.7752      2.00000
     57      -1.6457      2.00000
     58      -1.5343      2.00000
     59      -1.5269      2.00000
     60      -1.3787      2.00000
     61      -1.1928      2.00000
     62      -1.0966      2.00000
     63      -1.0042      2.00000
     64      -0.9114      2.00000
     65      -0.8995      2.00000
     66      -0.8050      2.00000
     67      -0.7639      2.00000
     68      -0.7400      2.00000
     69      -0.6204      2.00000
     70      -0.5715      2.00000
     71      -0.5086      2.00000
     72      -0.3459      2.00000
     73       2.0889      2.00000
     74       2.1866      2.00000
     75       2.2790      2.00000
     76       2.3719      2.00000
     77       2.4231      2.00000
     78       2.4831      2.00000
     79       3.8057      0.00000
     80       4.0290      0.00000
     81       4.2643      0.00000
     82       4.3248      0.00000
     83       4.5298      0.00000
     84       4.8026      0.00000
     85       5.1290      0.00000
     86       5.2918      0.00000
     87       5.3852      0.00000
     88       5.4585      0.00000
     89       5.4796      0.00000
     90       5.5996      0.00000
     91       5.8849      0.00000
     92       6.0260      0.00000
     93       6.1149      0.00000
     94       6.1581      0.00000
     95       6.2011      0.00000
     96       6.2668      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4823      2.00000
      2     -59.3760      2.00000
      3     -59.2853      2.00000
      4     -59.1932      2.00000
      5     -59.1780      2.00000
      6     -59.1050      2.00000
      7     -28.3569      2.00000
      8     -28.3043      2.00000
      9     -28.2542      2.00000
     10     -28.2017      2.00000
     11     -28.1749      2.00000
     12     -28.1630      2.00000
     13     -28.1103      2.00000
     14     -28.0718      2.00000
     15     -28.0711      2.00000
     16     -28.0497      2.00000
     17     -28.0185      2.00000
     18     -28.0002      2.00000
     19     -27.9805      2.00000
     20     -27.9803      2.00000
     21     -27.9309      2.00000
     22     -27.8887      2.00000
     23     -27.8710      2.00000
     24     -27.8011      2.00000
     25     -11.9023      2.00000
     26     -11.7947      2.00000
     27     -11.7126      2.00000
     28     -11.6474      2.00000
     29     -11.5987      2.00000
     30     -11.5345      2.00000
     31     -11.5174      2.00000
     32     -11.4790      2.00000
     33     -11.4149      2.00000
     34     -11.3290      2.00000
     35     -11.2837      2.00000
     36     -11.2191      2.00000
     37      -4.0767      2.00000
     38      -4.0166      2.00000
     39      -3.9234      2.00000
     40      -3.8315      2.00000
     41      -3.6912      2.00000
     42      -3.6892      2.00000
     43      -3.5198      2.00000
     44      -3.4531      2.00000
     45      -3.3678      2.00000
     46      -3.2839      2.00000
     47      -3.1238      2.00000
     48      -3.0535      2.00000
     49      -3.0276      2.00000
     50      -2.8554      2.00000
     51      -2.7084      2.00000
     52      -2.5756      2.00000
     53      -2.5564      2.00000
     54      -2.3616      2.00000
     55      -2.0140      2.00000
     56      -1.8670      2.00000
     57      -1.7691      2.00000
     58      -1.6660      2.00000
     59      -1.6225      2.00000
     60      -1.5319      2.00000
     61      -1.5106      2.00000
     62      -1.4033      2.00000
     63      -1.3071      2.00000
     64      -1.1999      2.00000
     65      -1.1136      2.00000
     66      -1.0836      2.00000
     67      -1.0595      2.00000
     68      -0.9182      2.00000
     69      -0.7996      2.00000
     70      -0.7385      2.00000
     71      -0.6865      2.00000
     72      -0.5258      2.00000
     73       2.1050      2.00000
     74       2.1993      2.00000
     75       2.2924      2.00000
     76       2.3839      2.00000
     77       2.4299      2.00000
     78       2.4899      2.00000
     79       4.1406      0.00000
     80       4.3397      0.00000
     81       4.5448      0.00000
     82       4.6698      0.00000
     83       4.7865      0.00000
     84       5.0485      0.00000
     85       5.2064      0.00000
     86       5.3296      0.00000
     87       5.4309      0.00000
     88       5.5237      0.00000
     89       5.5279      0.00000
     90       5.6744      0.00000
     91       6.1458      0.00000
     92       6.2741      0.00000
     93       6.3516      0.00000
     94       6.4426      0.00000
     95       6.5036      0.00000
     96       6.5872      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3750      2.00000
      3     -59.2844      2.00000
      4     -59.1922      2.00000
      5     -59.1771      2.00000
      6     -59.1040      2.00000
      7     -28.3503      2.00000
      8     -28.3232      2.00000
      9     -28.2475      2.00000
     10     -28.2208      2.00000
     11     -28.1863      2.00000
     12     -28.1563      2.00000
     13     -28.1293      2.00000
     14     -28.0832      2.00000
     15     -28.0644      2.00000
     16     -28.0430      2.00000
     17     -28.0376      2.00000
     18     -28.0191      2.00000
     19     -27.9918      2.00000
     20     -27.9736      2.00000
     21     -27.9500      2.00000
     22     -27.9000      2.00000
     23     -27.8823      2.00000
     24     -27.8125      2.00000
     25     -11.6868      2.00000
     26     -11.5880      2.00000
     27     -11.5273      2.00000
     28     -11.4849      2.00000
     29     -11.4351      2.00000
     30     -11.3937      2.00000
     31     -11.3395      2.00000
     32     -11.3149      2.00000
     33     -11.2757      2.00000
     34     -11.2169      2.00000
     35     -11.1749      2.00000
     36     -11.1224      2.00000
     37      -4.4223      2.00000
     38      -4.3440      2.00000
     39      -4.2550      2.00000
     40      -4.1616      2.00000
     41      -4.0326      2.00000
     42      -4.0193      2.00000
     43      -3.7905      2.00000
     44      -3.7195      2.00000
     45      -3.6377      2.00000
     46      -3.5407      2.00000
     47      -3.3805      2.00000
     48      -3.3775      2.00000
     49      -2.8872      2.00000
     50      -2.7316      2.00000
     51      -2.5998      2.00000
     52      -2.4530      2.00000
     53      -2.3889      2.00000
     54      -2.2573      2.00000
     55      -2.0311      2.00000
     56      -1.9411      2.00000
     57      -1.8474      2.00000
     58      -1.7557      2.00000
     59      -1.7329      2.00000
     60      -1.6679      2.00000
     61      -1.6370      2.00000
     62      -1.6035      2.00000
     63      -1.4985      2.00000
     64      -1.3884      2.00000
     65      -1.3280      2.00000
     66      -1.2536      2.00000
     67      -1.2127      2.00000
     68      -1.0498      2.00000
     69      -0.9346      2.00000
     70      -0.8596      2.00000
     71      -0.8268      2.00000
     72      -0.6772      2.00000
     73       2.1453      2.00000
     74       2.2474      2.00000
     75       2.3407      2.00000
     76       2.4327      2.00000
     77       2.4765      2.00000
     78       2.5449      2.00000
     79       4.5765      0.00000
     80       4.7376      0.00000
     81       4.8910      0.00000
     82       5.0554      0.00000
     83       5.1130      0.00000
     84       5.1545      0.00000
     85       5.3104      0.00000
     86       5.4198      0.00000
     87       5.4723      0.00000
     88       5.5612      0.00000
     89       5.5621      0.00000
     90       5.7265      0.00000
     91       6.0070      0.00000
     92       6.1542      0.00000
     93       6.2857      0.00000
     94       6.4256      0.00000
     95       6.5149      0.00000
     96       6.6241      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4809      2.00000
      2     -59.3745      2.00000
      3     -59.2838      2.00000
      4     -59.1917      2.00000
      5     -59.1766      2.00000
      6     -59.1035      2.00000
      7     -28.3467      2.00000
      8     -28.3331      2.00000
      9     -28.2439      2.00000
     10     -28.2307      2.00000
     11     -28.1923      2.00000
     12     -28.1527      2.00000
     13     -28.1393      2.00000
     14     -28.0892      2.00000
     15     -28.0608      2.00000
     16     -28.0475      2.00000
     17     -28.0395      2.00000
     18     -28.0290      2.00000
     19     -27.9979      2.00000
     20     -27.9700      2.00000
     21     -27.9599      2.00000
     22     -27.9061      2.00000
     23     -27.8883      2.00000
     24     -27.8185      2.00000
     25     -11.5609      2.00000
     26     -11.4708      2.00000
     27     -11.4405      2.00000
     28     -11.3883      2.00000
     29     -11.3580      2.00000
     30     -11.2955      2.00000
     31     -11.2655      2.00000
     32     -11.2004      2.00000
     33     -11.1986      2.00000
     34     -11.1438      2.00000
     35     -11.1142      2.00000
     36     -11.0684      2.00000
     37      -4.6147      2.00000
     38      -4.5288      2.00000
     39      -4.4409      2.00000
     40      -4.3466      2.00000
     41      -4.2211      2.00000
     42      -4.2022      2.00000
     43      -3.9566      2.00000
     44      -3.8806      2.00000
     45      -3.7959      2.00000
     46      -3.6973      2.00000
     47      -3.5560      2.00000
     48      -3.5412      2.00000
     49      -2.7667      2.00000
     50      -2.6280      2.00000
     51      -2.5130      2.00000
     52      -2.3841      2.00000
     53      -2.2932      2.00000
     54      -2.1937      2.00000
     55      -2.0612      2.00000
     56      -1.9819      2.00000
     57      -1.9142      2.00000
     58      -1.8439      2.00000
     59      -1.7841      2.00000
     60      -1.7346      2.00000
     61      -1.6870      2.00000
     62      -1.6603      2.00000
     63      -1.5714      2.00000
     64      -1.4714      2.00000
     65      -1.4340      2.00000
     66      -1.3392      2.00000
     67      -1.2868      2.00000
     68      -1.1191      2.00000
     69      -1.0075      2.00000
     70      -0.9233      2.00000
     71      -0.9028      2.00000
     72      -0.7707      2.00000
     73       2.1845      2.00000
     74       2.2949      2.00000
     75       2.3893      2.00000
     76       2.4834      2.00000
     77       2.5285      2.00000
     78       2.6056      2.00000
     79       4.8899      0.00000
     80       5.0282      0.00000
     81       5.1299      0.00000
     82       5.2078      0.00000
     83       5.2664      0.00000
     84       5.3739      0.00000
     85       5.4831      0.00000
     86       5.5204      0.00000
     87       5.5756      0.00000
     88       5.5792      0.00000
     89       5.6221      0.00000
     90       5.7903      0.00000
     91       5.9933      0.00000
     92       6.0933      0.00000
     93       6.1872      0.00000
     94       6.2664      0.00000
     95       6.3331      0.00000
     96       6.4406      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4824      2.00000
      2     -59.3760      2.00000
      3     -59.2854      2.00000
      4     -59.1932      2.00000
      5     -59.1781      2.00000
      6     -59.1050      2.00000
      7     -28.3573      2.00000
      8     -28.2972      2.00000
      9     -28.2546      2.00000
     10     -28.1946      2.00000
     11     -28.1804      2.00000
     12     -28.1634      2.00000
     13     -28.1032      2.00000
     14     -28.0773      2.00000
     15     -28.0715      2.00000
     16     -28.0501      2.00000
     17     -28.0114      2.00000
     18     -27.9931      2.00000
     19     -27.9860      2.00000
     20     -27.9807      2.00000
     21     -27.9238      2.00000
     22     -27.8942      2.00000
     23     -27.8765      2.00000
     24     -27.8066      2.00000
     25     -11.9165      2.00000
     26     -11.8082      2.00000
     27     -11.7255      2.00000
     28     -11.6579      2.00000
     29     -11.6091      2.00000
     30     -11.5423      2.00000
     31     -11.5305      2.00000
     32     -11.4879      2.00000
     33     -11.4218      2.00000
     34     -11.3347      2.00000
     35     -11.2897      2.00000
     36     -11.2240      2.00000
     37      -3.9308      2.00000
     38      -3.8763      2.00000
     39      -3.7850      2.00000
     40      -3.6923      2.00000
     41      -3.5594      2.00000
     42      -3.5449      2.00000
     43      -3.4426      2.00000
     44      -3.3644      2.00000
     45      -3.2776      2.00000
     46      -3.2215      2.00000
     47      -3.1088      2.00000
     48      -2.9785      2.00000
     49      -2.9486      2.00000
     50      -2.8411      2.00000
     51      -2.7195      2.00000
     52      -2.6051      2.00000
     53      -2.5881      2.00000
     54      -2.4303      2.00000
     55      -2.0971      2.00000
     56      -1.9664      2.00000
     57      -1.8778      2.00000
     58      -1.7777      2.00000
     59      -1.7534      2.00000
     60      -1.6769      2.00000
     61      -1.6506      2.00000
     62      -1.5778      2.00000
     63      -1.4885      2.00000
     64      -1.3899      2.00000
     65      -1.3019      2.00000
     66      -1.2596      2.00000
     67      -1.0733      2.00000
     68      -0.9094      2.00000
     69      -0.7903      2.00000
     70      -0.7202      2.00000
     71      -0.6730      2.00000
     72      -0.5128      2.00000
     73       2.2050      2.00000
     74       2.2997      2.00000
     75       2.3926      2.00000
     76       2.4846      2.00000
     77       2.5304      2.00000
     78       2.5899      2.00000
     79       3.9961      0.00000
     80       4.2051      0.00000
     81       4.4274      0.00000
     82       4.5490      0.00000
     83       4.6898      0.00000
     84       4.9768      0.00000
     85       5.1288      0.00000
     86       5.2535      0.00000
     87       5.3600      0.00000
     88       5.4522      0.00000
     89       5.4549      0.00000
     90       5.5913      0.00000
     91       6.3195      0.00000
     92       6.3865      0.00000
     93       6.4699      0.00000
     94       6.5527      0.00000
     95       6.6084      0.00000
     96       6.6602      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3750      2.00000
      3     -59.2844      2.00000
      4     -59.1922      2.00000
      5     -59.1771      2.00000
      6     -59.1040      2.00000
      7     -28.3503      2.00000
      8     -28.3103      2.00000
      9     -28.2475      2.00000
     10     -28.2078      2.00000
     11     -28.1993      2.00000
     12     -28.1563      2.00000
     13     -28.1164      2.00000
     14     -28.0962      2.00000
     15     -28.0644      2.00000
     16     -28.0430      2.00000
     17     -28.0246      2.00000
     18     -28.0062      2.00000
     19     -28.0049      2.00000
     20     -27.9736      2.00000
     21     -27.9370      2.00000
     22     -27.9131      2.00000
     23     -27.8953      2.00000
     24     -27.8255      2.00000
     25     -11.6951      2.00000
     26     -11.5951      2.00000
     27     -11.5321      2.00000
     28     -11.4897      2.00000
     29     -11.4374      2.00000
     30     -11.3979      2.00000
     31     -11.3411      2.00000
     32     -11.3214      2.00000
     33     -11.2778      2.00000
     34     -11.2174      2.00000
     35     -11.1756      2.00000
     36     -11.1219      2.00000
     37      -4.1693      2.00000
     38      -4.1095      2.00000
     39      -4.0176      2.00000
     40      -3.9258      2.00000
     41      -3.7925      2.00000
     42      -3.7919      2.00000
     43      -3.6387      2.00000
     44      -3.5793      2.00000
     45      -3.5052      2.00000
     46      -3.4107      2.00000
     47      -3.2627      2.00000
     48      -3.2383      2.00000
     49      -2.9249      2.00000
     50      -2.7762      2.00000
     51      -2.6564      2.00000
     52      -2.5456      2.00000
     53      -2.4172      2.00000
     54      -2.4136      2.00000
     55      -2.1732      2.00000
     56      -2.1260      2.00000
     57      -2.0529      2.00000
     58      -2.0170      2.00000
     59      -1.9633      2.00000
     60      -1.9307      2.00000
     61      -1.8963      2.00000
     62      -1.8649      2.00000
     63      -1.8271      2.00000
     64      -1.7509      2.00000
     65      -1.7056      2.00000
     66      -1.6441      2.00000
     67      -1.1978      2.00000
     68      -1.0431      2.00000
     69      -0.9299      2.00000
     70      -0.8398      2.00000
     71      -0.8196      2.00000
     72      -0.6696      2.00000
     73       2.3398      2.00000
     74       2.4333      2.00000
     75       2.5262      2.00000
     76       2.6173      2.00000
     77       2.6599      2.00000
     78       2.7196      2.00000
     79       4.3587      0.00000
     80       4.5259      0.00000
     81       4.6917      0.00000
     82       4.8828      0.00000
     83       4.9132      0.00000
     84       4.9972      0.00000
     85       5.1582      0.00000
     86       5.2217      0.00000
     87       5.3171      0.00000
     88       5.3956      0.00000
     89       5.4377      0.00000
     90       5.5901      0.00000
     91       6.3386      0.00000
     92       6.4613      0.00000
     93       6.5354      0.00000
     94       6.6357      0.00000
     95       6.6839      0.00000
     96       6.7903      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4807      2.00000
      2     -59.3743      2.00000
      3     -59.2837      2.00000
      4     -59.1916      2.00000
      5     -59.1764      2.00000
      6     -59.1034      2.00000
      7     -28.3457      2.00000
      8     -28.3177      2.00000
      9     -28.2428      2.00000
     10     -28.2153      2.00000
     11     -28.2128      2.00000
     12     -28.1517      2.00000
     13     -28.1238      2.00000
     14     -28.1098      2.00000
     15     -28.0598      2.00000
     16     -28.0385      2.00000
     17     -28.0321      2.00000
     18     -28.0184      2.00000
     19     -28.0137      2.00000
     20     -27.9690      2.00000
     21     -27.9445      2.00000
     22     -27.9266      2.00000
     23     -27.9088      2.00000
     24     -27.8391      2.00000
     25     -11.5367      2.00000
     26     -11.4469      2.00000
     27     -11.4208      2.00000
     28     -11.3681      2.00000
     29     -11.3365      2.00000
     30     -11.2748      2.00000
     31     -11.2444      2.00000
     32     -11.1796      2.00000
     33     -11.1760      2.00000
     34     -11.1218      2.00000
     35     -11.0970      2.00000
     36     -11.0515      2.00000
     37      -4.3437      2.00000
     38      -4.2663      2.00000
     39      -4.1783      2.00000
     40      -4.0857      2.00000
     41      -3.9549      2.00000
     42      -3.9463      2.00000
     43      -3.8166      2.00000
     44      -3.7609      2.00000
     45      -3.6762      2.00000
     46      -3.5802      2.00000
     47      -3.4396      2.00000
     48      -3.4376      2.00000
     49      -2.8077      2.00000
     50      -2.6851      2.00000
     51      -2.5939      2.00000
     52      -2.5119      2.00000
     53      -2.3965      2.00000
     54      -2.3828      2.00000
     55      -2.3097      2.00000
     56      -2.2930      2.00000
     57      -2.2288      2.00000
     58      -2.1725      2.00000
     59      -2.1180      2.00000
     60      -2.0564      2.00000
     61      -1.9857      2.00000
     62      -1.9753      2.00000
     63      -1.9507      2.00000
     64      -1.9425      2.00000
     65      -1.8784      2.00000
     66      -1.8127      2.00000
     67      -1.2754      2.00000
     68      -1.1279      2.00000
     69      -1.0240      2.00000
     70      -0.9222      2.00000
     71      -0.9164      2.00000
     72      -0.7871      2.00000
     73       2.4604      2.00000
     74       2.5665      2.00000
     75       2.6598      2.00000
     76       2.7524      2.00000
     77       2.7956      2.00000
     78       2.8679      2.00000
     79       4.7356      0.00000
     80       4.8297      0.00000
     81       4.9190      0.00000
     82       4.9605      0.00000
     83       5.0393      0.00000
     84       5.1719      0.00000
     85       5.3028      0.00000
     86       5.3326      0.00000
     87       5.3400      0.00000
     88       5.3922      0.00000
     89       5.4720      0.00000
     90       5.6100      0.00000
     91       6.0560      0.00000
     92       6.1467      0.00000
     93       6.2670      0.00000
     94       6.3760      0.00000
     95       6.4670      0.00000
     96       6.4805      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4805      2.00000
      2     -59.3741      2.00000
      3     -59.2835      2.00000
      4     -59.1913      2.00000
      5     -59.1762      2.00000
      6     -59.1031      2.00000
      7     -28.3441      2.00000
      8     -28.3200      2.00000
      9     -28.2412      2.00000
     10     -28.2177      2.00000
     11     -28.2176      2.00000
     12     -28.1501      2.00000
     13     -28.1262      2.00000
     14     -28.1147      2.00000
     15     -28.0582      2.00000
     16     -28.0369      2.00000
     17     -28.0344      2.00000
     18     -28.0234      2.00000
     19     -28.0160      2.00000
     20     -27.9674      2.00000
     21     -27.9468      2.00000
     22     -27.9316      2.00000
     23     -27.9137      2.00000
     24     -27.8440      2.00000
     25     -11.4774      2.00000
     26     -11.3975      2.00000
     27     -11.3795      2.00000
     28     -11.3365      2.00000
     29     -11.2880      2.00000
     30     -11.2416      2.00000
     31     -11.1969      2.00000
     32     -11.1496      2.00000
     33     -11.1237      2.00000
     34     -11.0854      2.00000
     35     -11.0688      2.00000
     36     -11.0246      2.00000
     37      -4.4073      2.00000
     38      -4.3226      2.00000
     39      -4.2356      2.00000
     40      -4.1425      2.00000
     41      -4.0123      2.00000
     42      -3.9999      2.00000
     43      -3.8837      2.00000
     44      -3.8260      2.00000
     45      -3.7389      2.00000
     46      -3.6426      2.00000
     47      -3.5085      2.00000
     48      -3.5042      2.00000
     49      -2.7819      2.00000
     50      -2.6333      2.00000
     51      -2.5762      2.00000
     52      -2.5177      2.00000
     53      -2.4802      2.00000
     54      -2.3953      2.00000
     55      -2.3361      2.00000
     56      -2.3139      2.00000
     57      -2.2876      2.00000
     58      -2.2233      2.00000
     59      -2.1980      2.00000
     60      -2.0793      2.00000
     61      -2.0210      2.00000
     62      -1.9993      2.00000
     63      -1.9987      2.00000
     64      -1.9749      2.00000
     65      -1.8975      2.00000
     66      -1.8415      2.00000
     67      -1.3026      2.00000
     68      -1.1559      2.00000
     69      -1.0576      2.00000
     70      -0.9584      2.00000
     71      -0.9427      2.00000
     72      -0.8329      2.00000
     73       2.5141      2.00000
     74       2.6257      2.00000
     75       2.7204      2.00000
     76       2.8147      2.00000
     77       2.8592      2.00000
     78       2.9386      2.00000
     79       4.7756      0.00000
     80       4.8851      0.00000
     81       4.9613      0.00000
     82       5.0626      0.00000
     83       5.2748      0.00000
     84       5.2936      0.00000
     85       5.3129      0.00000
     86       5.3527      0.00000
     87       5.4455      0.00000
     88       5.5626      0.00000
     89       5.5876      0.00000
     90       5.6307      0.00000
     91       5.8420      0.00000
     92       5.9011      0.00000
     93       6.0561      0.00000
     94       6.1493      0.00000
     95       6.3031      0.00000
     96       6.3163      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4807      2.00000
      2     -59.3743      2.00000
      3     -59.2836      2.00000
      4     -59.1915      2.00000
      5     -59.1764      2.00000
      6     -59.1033      2.00000
      7     -28.3453      2.00000
      8     -28.3096      2.00000
      9     -28.2425      2.00000
     10     -28.2227      2.00000
     11     -28.2072      2.00000
     12     -28.1513      2.00000
     13     -28.1197      2.00000
     14     -28.1157      2.00000
     15     -28.0594      2.00000
     16     -28.0381      2.00000
     17     -28.0283      2.00000
     18     -28.0239      2.00000
     19     -28.0056      2.00000
     20     -27.9686      2.00000
     21     -27.9365      2.00000
     22     -27.9363      2.00000
     23     -27.9187      2.00000
     24     -27.8490      2.00000
     25     -11.5290      2.00000
     26     -11.4392      2.00000
     27     -11.4141      2.00000
     28     -11.3613      2.00000
     29     -11.3292      2.00000
     30     -11.2678      2.00000
     31     -11.2372      2.00000
     32     -11.1731      2.00000
     33     -11.1680      2.00000
     34     -11.1141      2.00000
     35     -11.0910      2.00000
     36     -11.0456      2.00000
     37      -4.1834      2.00000
     38      -4.1199      2.00000
     39      -4.0328      2.00000
     40      -3.9401      2.00000
     41      -3.8095      2.00000
     42      -3.8044      2.00000
     43      -3.7371      2.00000
     44      -3.6976      2.00000
     45      -3.6142      2.00000
     46      -3.5181      2.00000
     47      -3.3921      2.00000
     48      -3.3761      2.00000
     49      -2.8794      2.00000
     50      -2.7948      2.00000
     51      -2.6906      2.00000
     52      -2.6662      2.00000
     53      -2.5612      2.00000
     54      -2.5290      2.00000
     55      -2.4078      2.00000
     56      -2.3934      2.00000
     57      -2.3627      2.00000
     58      -2.3004      2.00000
     59      -2.2280      2.00000
     60      -2.1693      2.00000
     61      -2.1110      2.00000
     62      -2.0999      2.00000
     63      -2.0972      2.00000
     64      -2.0298      2.00000
     65      -1.9912      2.00000
     66      -1.9565      2.00000
     67      -1.2638      2.00000
     68      -1.1289      2.00000
     69      -1.0266      2.00000
     70      -0.9270      2.00000
     71      -0.9129      2.00000
     72      -0.7924      2.00000
     73       2.5858      2.00000
     74       2.6853      2.00000
     75       2.7774      2.00000
     76       2.8691      2.00000
     77       2.9116      2.00000
     78       2.9753      2.00000
     79       4.6511      0.00000
     80       4.7084      0.00000
     81       4.8214      0.00000
     82       4.8441      0.00000
     83       4.9354      0.00000
     84       5.0631      0.00000
     85       5.1962      0.00000
     86       5.2015      0.00000
     87       5.2523      0.00000
     88       5.2735      0.00000
     89       5.3519      0.00000
     90       5.5051      0.00000
     91       6.1048      0.00000
     92       6.2615      0.00000
     93       6.3755      0.00000
     94       6.4579      0.00000
     95       6.4669      0.00000
     96       6.5353      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4803      2.00000
      2     -59.3739      2.00000
      3     -59.2833      2.00000
      4     -59.1911      2.00000
      5     -59.1760      2.00000
      6     -59.1029      2.00000
      7     -28.3427      2.00000
      8     -28.3057      2.00000
      9     -28.2398      2.00000
     10     -28.2386      2.00000
     11     -28.2033      2.00000
     12     -28.1487      2.00000
     13     -28.1356      2.00000
     14     -28.1118      2.00000
     15     -28.0568      2.00000
     16     -28.0443      2.00000
     17     -28.0355      2.00000
     18     -28.0201      2.00000
     19     -28.0017      2.00000
     20     -27.9660      2.00000
     21     -27.9525      2.00000
     22     -27.9346      2.00000
     23     -27.9325      2.00000
     24     -27.8649      2.00000
     25     -11.4330      2.00000
     26     -11.3640      2.00000
     27     -11.3436      2.00000
     28     -11.3103      2.00000
     29     -11.2488      2.00000
     30     -11.2153      2.00000
     31     -11.1578      2.00000
     32     -11.1240      2.00000
     33     -11.0834      2.00000
     34     -11.0552      2.00000
     35     -11.0443      2.00000
     36     -10.9993      2.00000
     37      -4.1576      2.00000
     38      -4.0848      2.00000
     39      -4.0028      2.00000
     40      -3.9116      2.00000
     41      -3.7912      2.00000
     42      -3.7782      2.00000
     43      -3.7667      2.00000
     44      -3.7596      2.00000
     45      -3.6657      2.00000
     46      -3.5697      2.00000
     47      -3.4611      2.00000
     48      -3.4513      2.00000
     49      -3.0081      2.00000
     50      -2.9766      2.00000
     51      -2.8926      2.00000
     52      -2.8037      2.00000
     53      -2.7067      2.00000
     54      -2.6706      2.00000
     55      -2.6103      2.00000
     56      -2.6040      2.00000
     57      -2.5022      2.00000
     58      -2.4332      2.00000
     59      -2.3866      2.00000
     60      -2.2023      2.00000
     61      -2.2011      2.00000
     62      -2.1620      2.00000
     63      -2.1398      2.00000
     64      -2.1070      2.00000
     65      -2.0231      2.00000
     66      -1.9649      2.00000
     67      -1.2910      2.00000
     68      -1.1725      2.00000
     69      -1.0801      2.00000
     70      -0.9860      2.00000
     71      -0.9506      2.00000
     72      -0.8675      2.00000
     73       2.7720      2.00000
     74       2.8770      2.00000
     75       2.9698      2.00000
     76       3.0623      2.00000
     77       3.1088      2.00000
     78       3.1790      2.00000
     79       4.6710      0.00000
     80       4.7260      0.00000
     81       4.8047      0.00000
     82       4.8998      0.00000
     83       5.0603      0.00000
     84       5.1049      0.00000
     85       5.1417      0.00000
     86       5.1657      0.00000
     87       5.2392      0.00000
     88       5.3491      0.00000
     89       5.3659      0.00000
     90       5.3915      0.00000
     91       5.7840      0.00000
     92       5.9916      0.00000
     93       6.0753      0.00000
     94       6.2879      0.00000
     95       6.3145      0.00000
     96       6.3391      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4801      2.00000
      2     -59.3737      2.00000
      3     -59.2831      2.00000
      4     -59.1910      2.00000
      5     -59.1758      2.00000
      6     -59.1028      2.00000
      7     -28.3416      2.00000
      8     -28.2968      2.00000
      9     -28.2523      2.00000
     10     -28.2388      2.00000
     11     -28.1944      2.00000
     12     -28.1493      2.00000
     13     -28.1476      2.00000
     14     -28.1029      2.00000
     15     -28.0580      2.00000
     16     -28.0557      2.00000
     17     -28.0344      2.00000
     18     -28.0112      2.00000
     19     -27.9927      2.00000
     20     -27.9662      2.00000
     21     -27.9649      2.00000
     22     -27.9483      2.00000
     23     -27.9236      2.00000
     24     -27.8786      2.00000
     25     -11.3947      2.00000
     26     -11.3391      2.00000
     27     -11.3186      2.00000
     28     -11.2852      2.00000
     29     -11.2215      2.00000
     30     -11.1910      2.00000
     31     -11.1301      2.00000
     32     -11.1004      2.00000
     33     -11.0511      2.00000
     34     -11.0354      2.00000
     35     -11.0255      2.00000
     36     -10.9781      2.00000
     37      -3.9888      2.00000
     38      -3.9767      2.00000
     39      -3.8863      2.00000
     40      -3.7926      2.00000
     41      -3.7488      2.00000
     42      -3.7299      2.00000
     43      -3.6734      2.00000
     44      -3.6316      2.00000
     45      -3.6162      2.00000
     46      -3.5175      2.00000
     47      -3.4720      2.00000
     48      -3.4500      2.00000
     49      -3.2333      2.00000
     50      -3.2230      2.00000
     51      -3.1362      2.00000
     52      -3.0340      2.00000
     53      -2.9173      2.00000
     54      -2.8762      2.00000
     55      -2.7930      2.00000
     56      -2.6898      2.00000
     57      -2.5996      2.00000
     58      -2.5186      2.00000
     59      -2.3980      2.00000
     60      -2.2879      2.00000
     61      -2.2383      2.00000
     62      -2.2136      2.00000
     63      -2.1283      2.00000
     64      -2.1258      2.00000
     65      -2.0370      2.00000
     66      -1.9721      2.00000
     67      -1.2893      2.00000
     68      -1.1895      2.00000
     69      -1.0997      2.00000
     70      -1.0080      2.00000
     71      -0.9617      2.00000
     72      -0.8985      2.00000
     73       2.9296      2.00000
     74       3.0272      2.00000
     75       3.1193      2.00000
     76       3.2104      2.00000
     77       3.2618      2.00000
     78       3.3245      2.00000
     79       4.6060      0.00000
     80       4.6753      0.00000
     81       4.7597      0.00000
     82       4.8547      0.00000
     83       4.9202      0.00000
     84       5.0230      0.00000
     85       5.0905      0.00000
     86       5.1042      0.00000
     87       5.1288      0.00000
     88       5.2013      0.00000
     89       5.2318      0.00000
     90       5.2963      0.00000
     91       5.8914      0.00000
     92       6.0086      0.00000
     93       6.0362      0.00000
     94       6.1861      0.00000
     95       6.2473      0.00000
     96       6.4510      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
 65.817  69.439  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.439  73.266  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.006   0.000  -0.000  22.665   0.000  -0.000
  0.081   0.086   0.000  17.006  -0.000   0.000  22.665  -0.000
  0.000   0.000  -0.000  -0.000  17.006  -0.000  -0.000  22.665
 -0.000  -0.000  22.665   0.000  -0.000  30.216   0.000  -0.000
  0.109   0.115   0.000  22.665  -0.000   0.000  30.216  -0.000
  0.000   0.000  -0.000  -0.000  22.665  -0.000  -0.000  30.216
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.856  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910  -0.000  -0.000  -0.942   0.000   0.000  -0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.933   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246   0.000  -0.000  -1.267   0.000  -0.000   0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145  -0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.856  -0.942   0.000  -1.267   0.000   0.000   0.489   0.000   0.000   0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000   0.000   0.171   0.000   0.000  -0.045   0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.509   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.535 111.167
 
    CHARGE:  cpu time    0.6591: real time    0.6604
    FORLOC:  cpu time    0.0117: real time    0.0117
    FORNL :  cpu time    6.4004: real time    6.4123
    STRESS:  cpu time   14.4565: real time   14.4816
    FORCOR:  cpu time    0.0650: real time    0.0650
    FORHAR:  cpu time    0.0211: real time    0.0211
    MIXING:  cpu time    0.0038: real time    0.0038
    OFIELD:  cpu time    0.0000: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.12477

 E6    (eV) :    -2.0206
 E8    (eV) :    -3.1042
 % E8        : 60.57
    FORVDW:  cpu time    0.0545: real time    0.0545

  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  273362.62696273362.62696************    -0.00000     0.00000    -0.00000
  Hartree276016.28415276016.28415************     0.00000    -0.00000     0.00000
  E(xc)    -663.64973  -663.64973  -665.31537    -0.00000     0.00000    -0.00000
  Local  ************************552348.59373    -0.00013     0.00000    -0.00000
  n-local  1360.40146  1369.27776  1381.59496   -25.96700     0.19881    -0.02339
  augment  -408.20567  -408.20551  -408.97261     0.00014    -0.00000     0.00000
  Kinetic  2334.33623  2385.00294  2319.79422   -73.44104    -0.57015    -1.94901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.66795    -4.66795    -4.31569    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.15213    42.15213    45.77655     0.00000    -0.00000    -0.00000
  in kB      75.74722    75.74722    82.26030     0.00000    -0.00000    -0.00000
  external pressure =       77.92 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
 -----------------------------------------------------------------------------------------------
   0.146E-06 -.753E-07 0.420E+04   0.757E-07 -.422E-07 -.420E+04   -.347E-17 0.140E-16 0.810E+00   0.876E-08 -.506E-08 -.416E-01
   0.123E-06 -.294E-07 0.288E+04   0.794E-07 -.443E-07 -.288E+04   -.208E-16 -.236E-18 -.116E+01   0.687E-08 -.396E-08 0.368E-01
   -.750E-06 0.402E-06 0.269E+04   -.151E-06 0.889E-07 -.270E+04   -.434E-18 0.152E-17 0.110E+01   0.737E-08 -.425E-08 -.386E-01
   -.722E-06 0.423E-06 0.137E+04   -.154E-06 0.904E-07 -.137E+04   0.208E-16 -.141E-16 -.113E+01   0.780E-08 -.450E-08 0.390E-01
   0.894E-06 -.583E-06 0.119E+04   0.818E-07 -.458E-07 -.119E+04   -.217E-18 0.325E-17 0.108E+01   0.752E-08 -.434E-08 -.403E-01
   0.975E-06 -.585E-06 -.131E+03   0.795E-07 -.443E-07 0.133E+03   0.416E-16 -.280E-16 -.115E+01   0.791E-08 -.457E-08 0.390E-01
   0.215E-07 -.859E-07 -.314E+03   0.737E-07 -.411E-07 0.311E+03   -.434E-18 0.201E-17 0.108E+01   0.786E-08 -.454E-08 -.430E-01
   0.106E-06 -.827E-07 -.163E+04   0.792E-07 -.442E-07 0.164E+04   0.208E-16 -.280E-16 -.113E+01   0.784E-08 -.453E-08 0.399E-01
   -.763E-06 0.384E-06 -.182E+04   -.151E-06 0.886E-07 0.181E+04   0.434E-18 0.652E-18 0.108E+01   0.787E-08 -.454E-08 -.431E-01
   -.749E-06 0.435E-06 -.314E+04   -.148E-06 0.872E-07 0.314E+04   0.694E-17 -.709E-17 -.730E+00   0.114E-07 -.657E-08 0.499E-01
   0.912E-06 -.545E-06 -.200E+04   0.765E-07 -.426E-07 0.199E+04   0.243E-16 -.679E-17 0.750E+00   0.106E-07 -.612E-08 -.481E-01
   0.912E-06 -.486E-06 -.331E+04   0.757E-07 -.422E-07 0.331E+04   -.347E-17 -.140E-16 -.806E+00   0.113E-07 -.654E-08 0.467E-01
   -.286E-05 0.162E-05 0.607E+04   -.152E-06 0.849E-07 -.607E+04   -.694E-17 0.589E-21 0.290E-02   -.953E-08 0.550E-08 -.986E-02
   0.285E-05 -.167E-05 0.349E+04   0.297E-06 -.175E-06 -.349E+04   0.000E+00 0.139E-16 -.310E-01   -.777E-08 0.449E-08 0.106E-03
   -.486E-07 0.106E-07 0.907E+03   -.153E-06 0.852E-07 -.907E+03   -.139E-16 -.518E-20 -.256E-01   -.810E-08 0.468E-08 -.476E-06
   -.287E-05 0.165E-05 -.167E+04   -.153E-06 0.855E-07 0.167E+04   -.694E-17 0.139E-16 -.281E-01   -.566E-08 0.327E-08 -.755E-03
   0.290E-05 -.166E-05 -.425E+04   0.297E-06 -.174E-06 0.425E+04   0.000E+00 -.685E-20 -.338E-01   -.288E-08 0.166E-08 0.117E-01
   -.456E-07 0.461E-07 -.455E+04   -.152E-06 0.849E-07 0.455E+04   0.000E+00 0.694E-17 0.109E-01   -.109E-07 0.628E-08 -.177E-02
 -----------------------------------------------------------------------------------------------
   0.103E-05 -.842E-06 0.308E+00   0.730E-13 -.272E-12 0.000E+00   0.583E-16 -.421E-16 -.329E+00   0.583E-07 -.336E-07 -.399E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.943311
      0.00000      0.00000      8.78745        -0.000000      0.000000      1.751803
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.719355
      1.76964      1.02170     15.67418        -0.000000      0.000000      1.750736
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.740936
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.737064
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.742789
      0.00000      0.00000     29.50328        -0.000000      0.000000      1.747127
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.765006
      1.76964      1.02170     36.41728         0.000000      0.000000      2.021895
     -0.00000      2.04340     45.66285         0.000000     -0.000000     -2.038826
     -0.00000      2.04340     49.32253         0.000000      0.000000      1.964603
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.041290
     -0.00000      2.04340     13.84784        -0.000000      0.000000      0.002335
      0.00000      0.00000     20.76013        -0.000000     -0.000000     -0.000061
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.007759
     -0.00000      2.04340     34.59107        -0.000000     -0.000000     -0.039216
      0.00000      0.00000     47.49002         0.000000      0.000000      0.062985
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.025059


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.56258845 eV

  energy  without entropy=     -107.56258844  energy(sigma->0) =     -107.56258845
 


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


    POTLOK:  cpu time    0.2513: real time    0.2516


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


     LOOP+:  cpu time  687.1176: real time  688.5576
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


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

 total amount of memory used by VASP MPI-rank0   112996. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4667. 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):      697.639
                            User time (sec):      675.954
                          System time (sec):       21.685
                         Elapsed time (sec):      699.620
  
                   Maximum memory used (kb):      238392.
                   Average memory used (kb):           0.
  
                          Minor page faults:        85815
                          Major page faults:            0
                 Voluntary context switches:          666
