 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:30:09
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.195     5.470    0.12E-04    0.19E-05    0.78E-08
   0      9    10.195     5.281    0.47E-04    0.29E-04    0.60E-07
   1      9    10.195     3.359    0.37E-04    0.30E-04    0.58E-07
   1      9    10.195     5.307    0.22E-03    0.98E-04    0.21E-06
   2      9    10.195     9.057    0.12E-03    0.41E-04    0.13E-06
   2      9    10.195     6.147    0.11E-03    0.44E-04    0.12E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_sv 10Jan2008 GW suitable   :
 energy of atom  2       EATOM=-1349.7602
 kinetic energy error for atom=    0.0157 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_d17             
  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  0.689-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.734-  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  0.712-  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_d17             

 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  0.68943546
   0.33333333  0.66666667  0.73396395
   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  0.71166722
 
 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 56.66285025
  -0.00000000  2.04339972 60.32252757
   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 58.49001938
 


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


 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   :       9913.92 KBytes
  max/ min on nodes  :       2520.56       2434.77


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


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

   base      :      30000. kBytes
   nonlr-proj:       4673. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ =269
  (NGX  = 48   NGY  = 48   NGZ  =***)
  gives a total of  32549 points

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


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


 Maximum index for non-local projection operator         1296
 Maximum index for augmentation-charges         1211 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0022: real time    0.0022


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


    POTLOK:  cpu time    0.0910: real time    0.0911
    SETDIJ:  cpu time    0.2082: real time    0.2094
     EDDAV:  cpu time   27.4896: real time   27.5470
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   27.7905: real time   27.8491

 eigenvalue-minimisations  :  8536
 total energy-change (2. order) : 0.1225243E+04  (-0.6617688E+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  =    199595.16841047
  -Hartree energ DENC   =   -210090.14062640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933741
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00909760
  eigenvalues    EBANDS =      -875.29623881
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1225.24310715 eV

  energy without entropy =     1225.25220475  energy(sigma->0) =     1225.24765595


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




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


     EDDAV:  cpu time   28.4434: real time   28.5051
       DOS:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   28.4448: real time   28.5065

 eigenvalue-minimisations  :  9088
 total energy-change (2. order) :-0.1223323E+04  (-0.1194214E+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  =    199595.16841047
  -Hartree energ DENC   =   -210090.14062640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933741
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00144834
  eigenvalues    EBANDS =     -2098.62728195
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.91971326 eV

  energy without entropy =        1.92116160  energy(sigma->0) =        1.92043743


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




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


     EDDAV:  cpu time   26.2752: real time   26.3300
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.2759: real time   26.3308

 eigenvalue-minimisations  :  8400
 total energy-change (2. order) :-0.1050009E+03  (-0.1041355E+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  =    199595.16841047
  -Hartree energ DENC   =   -210090.14062640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933741
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.62959576
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.08115220 eV

  energy without entropy =     -103.08115220  energy(sigma->0) =     -103.08115220


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




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


     EDDAV:  cpu time   29.1739: real time   29.2355
       DOS:  cpu time    0.0008: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   29.1746: real time   29.2363

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) :-0.4280634E+01  (-0.4261616E+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  =    199595.16841047
  -Hartree energ DENC   =   -210090.14062640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933741
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.91022972
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.36178617 eV

  energy without entropy =     -107.36178617  energy(sigma->0) =     -107.36178617


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




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


     EDDAV:  cpu time   29.2797: real time   29.3412
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7117: real time    0.7129
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   29.9954: real time   30.0583

 eigenvalue-minimisations  :  9952
 total energy-change (2. order) :-0.1268512E+00  (-0.1266582E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8328017 magnetization 

 Broyden mixing:
  rms(total) = 0.23310E+01    rms(broyden)= 0.23310E+01
  rms(prec ) = 0.23350E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210090.14062640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68933741
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.03708088
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48863733 eV

  energy without entropy =     -107.48863733  energy(sigma->0) =     -107.48863733


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




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


    POTLOK:  cpu time    0.0977: real time    0.0980
    SETDIJ:  cpu time    0.2239: real time    0.2241
     EDDAV:  cpu time   25.4384: real time   25.4912
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.8008: real time    0.8024
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   26.5656: real time   26.6203

 eigenvalue-minimisations  :  8328
 total energy-change (2. order) : 0.1859018E+01  (-0.1140760E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7742164 magnetization 

 Broyden mixing:
  rms(total) = 0.18670E+01    rms(broyden)= 0.18670E+01
  rms(prec ) = 0.18702E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4137
  4.4137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210125.70490843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33137964
  PAW double counting   =      9722.99188061    -9266.90797592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2169.21790533
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62961929 eV

  energy without entropy =     -105.62961929  energy(sigma->0) =     -105.62961929


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




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


    POTLOK:  cpu time    0.0951: real time    0.0953
    SETDIJ:  cpu time    0.2244: real time    0.2246
     EDDAV:  cpu time   24.8314: real time   24.8838
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    0.7338: real time    0.7352
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   25.8923: real time   25.9466

 eigenvalue-minimisations  :  8112
 total energy-change (2. order) : 0.2918964E+01  (-0.1172175E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4593108 magnetization 

 Broyden mixing:
  rms(total) = 0.72005E+00    rms(broyden)= 0.72005E+00
  rms(prec ) = 0.72161E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9580
  1.3585  6.5574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210210.27296143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07195364
  PAW double counting   =     10748.05815703   -10295.89646244
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2076.54925227
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71065545 eV

  energy without entropy =     -102.71065533  energy(sigma->0) =     -102.71065539


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




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


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.2232: real time    0.2235
     EDDAV:  cpu time   26.4111: real time   26.4670
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.6911: real time    0.6924
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   27.4265: real time   27.4842

 eigenvalue-minimisations  :  8744
 total energy-change (2. order) : 0.3340753E-01  (-0.3301009E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2177584 magnetization 

 Broyden mixing:
  rms(total) = 0.49154E+00    rms(broyden)= 0.49153E+00
  rms(prec ) = 0.49286E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5215
  8.1276  1.2184  1.2184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210193.54085415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49189123
  PAW double counting   =     11408.20179347   -10957.86761214
  entropy T*S    EENTRO =        -0.00001104
  eigenvalues    EBANDS =     -2090.84036543
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67724792 eV

  energy without entropy =     -102.67723687  energy(sigma->0) =     -102.67724239


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




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


    POTLOK:  cpu time    0.0974: real time    0.0976
    SETDIJ:  cpu time    0.2245: real time    0.2248
     EDDAV:  cpu time   28.8843: real time   28.9454
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.6204: real time    0.6214
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   29.8322: real time   29.8947

 eigenvalue-minimisations  :  9744
 total energy-change (2. order) :-0.1514309E+00  (-0.4678846E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0889141 magnetization 

 Broyden mixing:
  rms(total) = 0.36036E+00    rms(broyden)= 0.36036E+00
  rms(prec ) = 0.36221E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4465
  9.1080  1.0471  1.8154  1.8154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210186.49648800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32976055
  PAW double counting   =     11850.92922468   -11401.27716971
  entropy T*S    EENTRO =        -0.00001209
  eigenvalues    EBANDS =     -2097.19190442
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.82867885 eV

  energy without entropy =     -102.82866677  energy(sigma->0) =     -102.82867281


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




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


    POTLOK:  cpu time    0.1126: real time    0.1128
    SETDIJ:  cpu time    0.2251: real time    0.2253
     EDDAV:  cpu time   25.3757: real time   25.4286
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    1.4335: real time    1.4359
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   27.1536: real time   27.2093

 eigenvalue-minimisations  :  8232
 total energy-change (2. order) : 0.1723576E+00  (-0.1498019E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1232150 magnetization 

 Broyden mixing:
  rms(total) = 0.24828E+00    rms(broyden)= 0.24828E+00
  rms(prec ) = 0.24970E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6867
  9.8608  4.5836  2.0112  0.9890  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210174.63192980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56360180
  PAW double counting   =     12185.94043581   -11735.81969281
  entropy T*S    EENTRO =        -0.00000067
  eigenvalues    EBANDS =     -2109.58664570
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65632124 eV

  energy without entropy =     -102.65632057  energy(sigma->0) =     -102.65632090


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




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


    POTLOK:  cpu time    0.1204: real time    0.1206
    SETDIJ:  cpu time    0.2916: real time    0.2918
     EDDAV:  cpu time   25.2497: real time   25.3018
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7372: real time    0.7386
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   26.4038: real time   26.4579

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.2234245E+00  (-0.8823269E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3251199 magnetization 

 Broyden mixing:
  rms(total) = 0.14989E+00    rms(broyden)= 0.14989E+00
  rms(prec ) = 0.14993E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1102
  9.8693  4.5762  2.0596  0.9810  0.9810  0.1938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210167.14850452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19534203
  PAW double counting   =     12480.12075589   -12028.48546625
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.99293407
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43289678 eV

  energy without entropy =     -102.43289677  energy(sigma->0) =     -102.43289678


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




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


    POTLOK:  cpu time    0.0951: real time    0.0953
    SETDIJ:  cpu time    0.2246: real time    0.2248
     EDDAV:  cpu time   26.8923: real time   26.9493
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7284: real time    0.7299
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   27.9456: real time   28.0045

 eigenvalue-minimisations  :  8856
 total energy-change (2. order) :-0.9140439E-02  (-0.8928969E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3372190 magnetization 

 Broyden mixing:
  rms(total) = 0.49067E-01    rms(broyden)= 0.49066E-01
  rms(prec ) = 0.49298E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6926
  9.3850  4.6926  1.9845  0.9595  0.9595  0.4336  0.4336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210168.02198142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20439943
  PAW double counting   =     12485.39554024   -12033.74805618
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.14984942
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44203722 eV

  energy without entropy =     -102.44203721  energy(sigma->0) =     -102.44203721


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




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


    POTLOK:  cpu time    0.0983: real time    0.0984
    SETDIJ:  cpu time    0.2253: real time    0.2256
     EDDAV:  cpu time   26.1961: real time   26.2511
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7482: real time    0.7497
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   27.2739: real time   27.3308

 eigenvalue-minimisations  :  8504
 total energy-change (2. order) : 0.3651024E-02  (-0.7661015E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3366984 magnetization 

 Broyden mixing:
  rms(total) = 0.68829E-01    rms(broyden)= 0.68829E-01
  rms(prec ) = 0.68870E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6182
  9.4153  4.4669  2.2000  1.3554  1.3554  0.9287  0.9287  0.2952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.03138092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19238098
  PAW double counting   =     12422.87829835   -11971.21244991
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2121.14314484
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43838620 eV

  energy without entropy =     -102.43838619  energy(sigma->0) =     -102.43838619


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




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


    POTLOK:  cpu time    0.1080: real time    0.1082
    SETDIJ:  cpu time    0.2247: real time    0.2250
     EDDAV:  cpu time   26.4721: real time   26.5271
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7513: real time    0.7527
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   27.5618: real time   27.6187

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) :-0.7804756E-04  (-0.1862874E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3261862 magnetization 

 Broyden mixing:
  rms(total) = 0.49117E-01    rms(broyden)= 0.49117E-01
  rms(prec ) = 0.49165E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9650
 10.0430  5.9346  4.2840  1.5980  1.5980  1.0955  0.9712  0.8582  0.3022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.77718732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18696873
  PAW double counting   =     12420.54973494   -11968.92671532
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.34917540
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43846424 eV

  energy without entropy =     -102.43846423  energy(sigma->0) =     -102.43846424


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.2248: real time    0.2251
     EDDAV:  cpu time   25.3894: real time   25.4403
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.0868: real time    1.0884
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   26.8021: real time   26.8551

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.8131412E-03  (-0.6575249E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3261295 magnetization 

 Broyden mixing:
  rms(total) = 0.42638E-01    rms(broyden)= 0.42638E-01
  rms(prec ) = 0.42647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0095
  9.9302  7.7800  4.7221  1.8743  1.3346  1.3346  1.0439  0.8872  0.8872  0.3015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.84070950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25434998
  PAW double counting   =     12450.58691433   -11998.88275069
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.43336536
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43765110 eV

  energy without entropy =     -102.43765110  energy(sigma->0) =     -102.43765110


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




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


    POTLOK:  cpu time    0.1042: real time    0.1044
    SETDIJ:  cpu time    0.2318: real time    0.2320
     EDDAV:  cpu time   27.0763: real time   27.1322
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7398: real time    0.7413
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   28.1579: real time   28.2158

 eigenvalue-minimisations  :  8976
 total energy-change (2. order) :-0.1723829E-03  (-0.1419996E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3160330 magnetization 

 Broyden mixing:
  rms(total) = 0.41075E-01    rms(broyden)= 0.41075E-01
  rms(prec ) = 0.41092E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7894
  9.9846  7.8011  4.8060  1.8625  1.3336  1.3336  1.1159  0.8950  0.8950  0.3019
  0.3541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210166.11823035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25009626
  PAW double counting   =     12435.51974984   -11983.84545025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.12189912
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782349 eV

  energy without entropy =     -102.43782348  energy(sigma->0) =     -102.43782348


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




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


    POTLOK:  cpu time    0.0976: real time    0.0978
    SETDIJ:  cpu time    0.2254: real time    0.2257
     EDDAV:  cpu time   26.4412: real time   26.4965
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7184: real time    0.7197
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   27.4887: real time   27.5459

 eigenvalue-minimisations  :  8752
 total energy-change (2. order) :-0.5891559E-05  (-0.1188776E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3145685 magnetization 

 Broyden mixing:
  rms(total) = 0.40971E-01    rms(broyden)= 0.40971E-01
  rms(prec ) = 0.40988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6189
  9.9143  7.8049  4.7894  1.8983  1.3530  1.3530  1.0879  0.8929  0.8929  0.3015
  0.5691  0.5691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210166.17342258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24763414
  PAW double counting   =     12436.39442982   -11984.72810342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.05627749
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782938 eV

  energy without entropy =     -102.43782937  energy(sigma->0) =     -102.43782937


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




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


    POTLOK:  cpu time    0.0972: real time    0.0974
    SETDIJ:  cpu time    0.2242: real time    0.2245
     EDDAV:  cpu time   24.2845: real time   24.3355
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7386: real time    0.7399
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   25.3528: real time   25.4056

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.1590453E-04  (-0.1712220E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3150370 magnetization 

 Broyden mixing:
  rms(total) = 0.41987E-01    rms(broyden)= 0.41987E-01
  rms(prec ) = 0.42004E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8720
  9.6087  9.0691  5.0914  3.3532  2.0938  2.0938  1.1283  1.1283  1.0623  0.8864
  0.8864  0.3016  0.6326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.98551704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24730326
  PAW double counting   =     12436.82930500   -11985.16173157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.24508326
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43781347 eV

  energy without entropy =     -102.43781347  energy(sigma->0) =     -102.43781347


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




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


    POTLOK:  cpu time    0.0956: real time    0.0957
    SETDIJ:  cpu time    0.2239: real time    0.2240
     EDDAV:  cpu time   25.5704: real time   25.6248
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7207: real time    0.7221
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   26.6168: real time   26.6729

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.1763881E-03  (-0.2411791E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3178937 magnetization 

 Broyden mixing:
  rms(total) = 0.34312E-01    rms(broyden)= 0.34312E-01
  rms(prec ) = 0.34320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8248
  9.9964  9.0624  5.1912  3.9090  2.4026  1.9689  1.1860  1.1860  0.3016  1.0969
  0.9098  0.9098  0.7132  0.7132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.63710743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24714565
  PAW double counting   =     12449.07460795   -11997.41255905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.58763435
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43763708 eV

  energy without entropy =     -102.43763708  energy(sigma->0) =     -102.43763708


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




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


    POTLOK:  cpu time    0.0950: real time    0.0952
    SETDIJ:  cpu time    0.2251: real time    0.2254
     EDDAV:  cpu time   26.3864: real time   26.4411
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7268: real time    0.7281
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   27.4394: real time   27.4959

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) : 0.3260882E-04  (-0.1116213E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3205310 magnetization 

 Broyden mixing:
  rms(total) = 0.32091E-01    rms(broyden)= 0.32091E-01
  rms(prec ) = 0.32097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6780
 10.2481  8.7160  5.3954  4.1730  2.0642  2.0642  1.1697  1.1697  1.1049  0.9146
  0.9146  0.3016  0.7158  0.7158  0.5022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.58996479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24953097
  PAW double counting   =     12454.54343821   -12002.87815011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.64036889
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43760448 eV

  energy without entropy =     -102.43760447  energy(sigma->0) =     -102.43760447


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




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


    POTLOK:  cpu time    0.0996: real time    0.0999
    SETDIJ:  cpu time    0.2245: real time    0.2246
     EDDAV:  cpu time   25.6163: real time   25.6700
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7232: real time    0.7246
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   26.6709: real time   26.7264

 eigenvalue-minimisations  :  8472
 total energy-change (2. order) : 0.8751418E-05  (-0.6345445E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3209597 magnetization 

 Broyden mixing:
  rms(total) = 0.30820E-01    rms(broyden)= 0.30820E-01
  rms(prec ) = 0.30825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5629
 10.1953  8.4839  5.6599  4.3258  1.9764  1.9764  1.1493  1.1013  1.1013  0.7858
  0.7858  0.9144  0.9144  0.3016  0.6673  0.6673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.61333868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24983863
  PAW double counting   =     12456.65302945   -12004.98737856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.61765670
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43759572 eV

  energy without entropy =     -102.43759572  energy(sigma->0) =     -102.43759572


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




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


    POTLOK:  cpu time    0.0980: real time    0.0983
    SETDIJ:  cpu time    0.2245: real time    0.2247
     EDDAV:  cpu time   19.7462: real time   19.7872
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7166: real time    0.7181
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   20.7922: real time   20.8351

 eigenvalue-minimisations  :  5816
 total energy-change (2. order) : 0.3946774E-05  (-0.1691429E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3212484 magnetization 

 Broyden mixing:
  rms(total) = 0.30482E-01    rms(broyden)= 0.30482E-01
  rms(prec ) = 0.30487E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6772
 10.3024  8.3255  6.1369  4.4398  2.7948  2.7948  1.6324  1.3549  1.3549  0.3016
  1.0692  1.0692  0.8909  0.8909  0.7399  0.7399  0.6740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.59741371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24939848
  PAW double counting   =     12457.46398701   -12005.79839914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.63307455
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43759178 eV

  energy without entropy =     -102.43759177  energy(sigma->0) =     -102.43759177


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




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


    POTLOK:  cpu time    0.0968: real time    0.0970
    SETDIJ:  cpu time    0.2237: real time    0.2240
     EDDAV:  cpu time   23.1506: real time   23.1984
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    1.5257: real time    1.5282
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   25.0063: real time   25.0572

 eigenvalue-minimisations  :  7312
 total energy-change (2. order) : 0.1631960E-04  (-0.5671134E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3215790 magnetization 

 Broyden mixing:
  rms(total) = 0.27442E-01    rms(broyden)= 0.27442E-01
  rms(prec ) = 0.27445E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7205
 10.3880  8.8789  6.4602  4.8002  3.4247  3.4247  1.6040  1.6040  0.3016  1.1584
  1.1584  0.9584  0.9584  0.9423  0.8009  0.8009  0.6530  0.6530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.74378444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24922939
  PAW double counting   =     12460.65711885   -12008.99132195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.48672744
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43757546 eV

  energy without entropy =     -102.43757545  energy(sigma->0) =     -102.43757546


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




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


    POTLOK:  cpu time    0.1215: real time    0.1217
    SETDIJ:  cpu time    0.2917: real time    0.2921
     EDDAV:  cpu time   24.2234: real time   24.2745
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7245: real time    0.7258
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   25.3684: real time   25.4215

 eigenvalue-minimisations  :  7864
 total energy-change (2. order) : 0.8697745E-05  (-0.7153543E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3219935 magnetization 

 Broyden mixing:
  rms(total) = 0.25348E-01    rms(broyden)= 0.25348E-01
  rms(prec ) = 0.25351E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6169
 10.4253  8.9636  6.1913  4.5526  3.4229  3.4229  1.6997  1.6997  0.3016  1.1356
  1.1356  1.0550  1.0550  0.9360  0.8621  0.8621  0.6913  0.6913  0.6182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.79522334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24934557
  PAW double counting   =     12462.96007846   -12011.29345404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.43622355
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43756676 eV

  energy without entropy =     -102.43756676  energy(sigma->0) =     -102.43756676


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




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


    POTLOK:  cpu time    0.0992: real time    0.0994
    SETDIJ:  cpu time    0.2242: real time    0.2244
     EDDAV:  cpu time   15.7926: real time   15.8240
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   16.1170: real time   16.1488

 eigenvalue-minimisations  :  4576
 total energy-change (2. order) : 0.8989609E-06  (-0.7728744E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3219935 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    199595.16841047
  -Hartree energ DENC   =   -210165.78887403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24946845
  PAW double counting   =     12463.30071490   -12011.63423534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.44254998
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43756586 eV

  energy without entropy =     -102.43756586  energy(sigma->0) =     -102.43756586


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8652       2 -94.8905       3 -94.8083       4 -94.7885       5 -94.7128
       6 -94.6954       7 -94.6208       8 -94.6045       9 -94.5293      10 -94.4967
      11 -94.6582      12 -94.6535      13 -68.1575      14 -68.0490      15 -67.9587
      16 -67.8664      17 -67.7784      18 -67.9505
 
 
 
 E-fermi :   3.4997     XC(G=0):  -5.5864     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4851      2.00000
      2     -59.3787      2.00000
      3     -59.2880      2.00000
      4     -59.2778      2.00000
      5     -59.1959      2.00000
      6     -59.1077      2.00000
      7     -28.4129      2.00000
      8     -28.3105      2.00000
      9     -28.2192      2.00000
     10     -28.2025      2.00000
     11     -28.1274      2.00000
     12     -28.0887      2.00000
     13     -28.0887      2.00000
     14     -28.0365      2.00000
     15     -27.9852      2.00000
     16     -27.9852      2.00000
     17     -27.8940      2.00000
     18     -27.8940      2.00000
     19     -27.8818      2.00000
     20     -27.8818      2.00000
     21     -27.8021      2.00000
     22     -27.8021      2.00000
     23     -27.7146      2.00000
     24     -27.7146      2.00000
     25     -13.3554      2.00000
     26     -13.2262      2.00000
     27     -13.1297      2.00000
     28     -13.0369      2.00000
     29     -13.0270      2.00000
     30     -12.8755      2.00000
     31     -12.5033      2.00000
     32     -12.3400      2.00000
     33     -12.2172      2.00000
     34     -12.1679      2.00000
     35     -12.0975      2.00000
     36     -11.9479      2.00000
     37      -5.0452      2.00000
     38      -4.7972      2.00000
     39      -4.4927      2.00000
     40      -4.2984      2.00000
     41      -4.1287      2.00000
     42      -3.7662      2.00000
     43      -2.3744      2.00000
     44      -1.8768      2.00000
     45      -1.4199      2.00000
     46      -1.2971      2.00000
     47      -0.7166      2.00000
     48      -0.2308      2.00000
     49      -0.1015      2.00000
     50      -0.1015      2.00000
     51      -0.0235      2.00000
     52      -0.0235      2.00000
     53       0.0696      2.00000
     54       0.0696      2.00000
     55       0.1335      2.00000
     56       0.1335      2.00000
     57       0.1602      2.00000
     58       0.1602      2.00000
     59       0.2661      2.00000
     60       0.2661      2.00000
     61       0.4662      2.00000
     62       0.4662      2.00000
     63       0.5493      2.00000
     64       0.5493      2.00000
     65       0.6416      2.00000
     66       0.6416      2.00000
     67       0.7060      2.00000
     68       0.7060      2.00000
     69       0.7345      2.00000
     70       0.7345      2.00000
     71       0.8455      2.00000
     72       0.8455      2.00000
     73       1.9931      2.00000
     74       2.2810      2.00000
     75       2.3370      2.00000
     76       2.5646      2.00000
     77       2.8110      2.00000
     78       3.0136      2.00000
     79       4.8114      0.00000
     80       4.8114      0.00000
     81       4.9125      0.00000
     82       4.9125      0.00000
     83       4.9300      0.00000
     84       4.9300      0.00000
     85       5.0044      0.00000
     86       5.0047      0.00000
     87       5.0400      0.00000
     88       5.0418      0.00000
     89       5.0776      0.00000
     90       5.0812      0.00000
     91       5.0986      0.00000
     92       5.1035      0.00000
     93       5.1340      0.00000
     94       5.1512      0.00000
     95       5.1683      0.00000
     96       5.1872      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4848      2.00000
      2     -59.3784      2.00000
      3     -59.2877      2.00000
      4     -59.2775      2.00000
      5     -59.1956      2.00000
      6     -59.1074      2.00000
      7     -28.4108      2.00000
      8     -28.3084      2.00000
      9     -28.2172      2.00000
     10     -28.2004      2.00000
     11     -28.1253      2.00000
     12     -28.0969      2.00000
     13     -28.0906      2.00000
     14     -28.0345      2.00000
     15     -27.9935      2.00000
     16     -27.9871      2.00000
     17     -27.9022      2.00000
     18     -27.8958      2.00000
     19     -27.8900      2.00000
     20     -27.8836      2.00000
     21     -27.8104      2.00000
     22     -27.8040      2.00000
     23     -27.7229      2.00000
     24     -27.7165      2.00000
     25     -13.3160      2.00000
     26     -13.1870      2.00000
     27     -13.0906      2.00000
     28     -12.9977      2.00000
     29     -12.9881      2.00000
     30     -12.8368      2.00000
     31     -12.4793      2.00000
     32     -12.3168      2.00000
     33     -12.1951      2.00000
     34     -12.1460      2.00000
     35     -12.0761      2.00000
     36     -11.9271      2.00000
     37      -4.9958      2.00000
     38      -4.7490      2.00000
     39      -4.4463      2.00000
     40      -4.2496      2.00000
     41      -4.0834      2.00000
     42      -3.7204      2.00000
     43      -2.3751      2.00000
     44      -1.8804      2.00000
     45      -1.4320      2.00000
     46      -1.3086      2.00000
     47      -0.7424      2.00000
     48      -0.3196      2.00000
     49      -0.2780      2.00000
     50      -0.2373      2.00000
     51      -0.1460      2.00000
     52      -0.1019      2.00000
     53      -0.0808      2.00000
     54      -0.0553      2.00000
     55      -0.0212      2.00000
     56       0.0526      2.00000
     57       0.0707      2.00000
     58       0.1365      2.00000
     59       0.1615      2.00000
     60       0.2691      2.00000
     61       0.3042      2.00000
     62       0.3835      2.00000
     63       0.3921      2.00000
     64       0.4692      2.00000
     65       0.4839      2.00000
     66       0.5450      2.00000
     67       0.5613      2.00000
     68       0.5763      2.00000
     69       0.6245      2.00000
     70       0.6546      2.00000
     71       0.6880      2.00000
     72       0.7660      2.00000
     73       2.0196      2.00000
     74       2.2972      2.00000
     75       2.3577      2.00000
     76       2.5629      2.00000
     77       2.7921      2.00000
     78       2.9861      2.00000
     79       4.6908      0.00000
     80       4.7981      0.00000
     81       4.8160      0.00000
     82       4.8801      0.00000
     83       4.8966      0.00000
     84       4.9059      0.00000
     85       4.9158      0.00000
     86       4.9965      0.00000
     87       4.9973      0.00000
     88       5.0091      0.00000
     89       5.0239      0.00000
     90       5.0654      0.00000
     91       5.0725      0.00000
     92       5.0957      0.00000
     93       5.1036      0.00000
     94       5.1128      0.00000
     95       5.1429      0.00000
     96       5.2216      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4840      2.00000
      2     -59.3775      2.00000
      3     -59.2869      2.00000
      4     -59.2766      2.00000
      5     -59.1947      2.00000
      6     -59.1065      2.00000
      7     -28.4049      2.00000
      8     -28.3024      2.00000
      9     -28.2112      2.00000
     10     -28.1945      2.00000
     11     -28.1202      2.00000
     12     -28.1193      2.00000
     13     -28.0957      2.00000
     14     -28.0285      2.00000
     15     -28.0168      2.00000
     16     -27.9922      2.00000
     17     -27.9255      2.00000
     18     -27.9132      2.00000
     19     -27.9010      2.00000
     20     -27.8887      2.00000
     21     -27.8337      2.00000
     22     -27.8091      2.00000
     23     -27.7462      2.00000
     24     -27.7216      2.00000
     25     -13.2001      2.00000
     26     -13.0717      2.00000
     27     -12.9758      2.00000
     28     -12.8825      2.00000
     29     -12.8738      2.00000
     30     -12.7229      2.00000
     31     -12.4085      2.00000
     32     -12.2488      2.00000
     33     -12.1299      2.00000
     34     -12.0814      2.00000
     35     -12.0130      2.00000
     36     -11.8663      2.00000
     37      -4.8512      2.00000
     38      -4.6082      2.00000
     39      -4.3114      2.00000
     40      -4.1073      2.00000
     41      -3.9525      2.00000
     42      -3.5886      2.00000
     43      -2.3815      2.00000
     44      -1.8972      2.00000
     45      -1.4763      2.00000
     46      -1.3549      2.00000
     47      -0.8843      2.00000
     48      -0.8407      2.00000
     49      -0.7871      2.00000
     50      -0.6990      2.00000
     51      -0.6304      2.00000
     52      -0.6060      2.00000
     53      -0.4959      2.00000
     54      -0.4608      2.00000
     55      -0.1124      2.00000
     56      -0.1102      2.00000
     57      -0.0209      2.00000
     58      -0.0080      2.00000
     59       0.0656      2.00000
     60       0.0857      2.00000
     61       0.1196      2.00000
     62       0.1413      2.00000
     63       0.1511      2.00000
     64       0.1745      2.00000
     65       0.1765      2.00000
     66       0.2538      2.00000
     67       0.2750      2.00000
     68       0.2761      2.00000
     69       0.3550      2.00000
     70       0.4083      2.00000
     71       0.4469      2.00000
     72       0.5551      2.00000
     73       2.0782      2.00000
     74       2.3224      2.00000
     75       2.3918      2.00000
     76       2.5292      2.00000
     77       2.7023      2.00000
     78       2.8695      2.00000
     79       4.3694      0.00000
     80       4.5285      0.00000
     81       4.5442      0.00000
     82       4.6552      0.00000
     83       4.7416      0.00000
     84       4.7754      0.00000
     85       4.8699      0.00000
     86       4.8913      0.00000
     87       4.9028      0.00000
     88       4.9859      0.00000
     89       5.0114      0.00000
     90       5.0444      0.00000
     91       5.0461      0.00000
     92       5.0838      0.00000
     93       5.1033      0.00000
     94       5.1870      0.00000
     95       5.2184      0.00000
     96       5.2581      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4827      2.00000
      2     -59.3762      2.00000
      3     -59.2855      2.00000
      4     -59.2753      2.00000
      5     -59.1934      2.00000
      6     -59.1052      2.00000
      7     -28.3958      2.00000
      8     -28.2932      2.00000
      9     -28.2020      2.00000
     10     -28.1854      2.00000
     11     -28.1555      2.00000
     12     -28.1101      2.00000
     13     -28.1035      2.00000
     14     -28.0522      2.00000
     15     -28.0193      2.00000
     16     -28.0000      2.00000
     17     -27.9609      2.00000
     18     -27.9485      2.00000
     19     -27.9088      2.00000
     20     -27.8965      2.00000
     21     -27.8691      2.00000
     22     -27.8169      2.00000
     23     -27.7816      2.00000
     24     -27.7294      2.00000
     25     -13.0145      2.00000
     26     -12.8873      2.00000
     27     -12.7922      2.00000
     28     -12.6985      2.00000
     29     -12.6915      2.00000
     30     -12.5418      2.00000
     31     -12.2948      2.00000
     32     -12.1400      2.00000
     33     -12.0260      2.00000
     34     -11.9782      2.00000
     35     -11.9124      2.00000
     36     -11.7694      2.00000
     37      -4.6233      2.00000
     38      -4.3874      2.00000
     39      -4.1019      2.00000
     40      -3.8845      2.00000
     41      -3.7522      2.00000
     42      -3.3891      2.00000
     43      -2.4109      2.00000
     44      -1.9584      2.00000
     45      -1.6157      2.00000
     46      -1.5925      2.00000
     47      -1.5283      2.00000
     48      -1.4822      2.00000
     49      -1.4076      2.00000
     50      -1.3515      2.00000
     51      -1.3320      2.00000
     52      -1.2122      2.00000
     53      -1.1347      2.00000
     54      -0.9228      2.00000
     55      -0.6359      2.00000
     56      -0.4936      2.00000
     57      -0.4150      2.00000
     58      -0.3776      2.00000
     59      -0.2694      2.00000
     60      -0.1894      2.00000
     61      -0.1258      2.00000
     62      -0.0847      2.00000
     63      -0.0739      2.00000
     64       0.0095      2.00000
     65       0.0169      2.00000
     66       0.0996      2.00000
     67       0.1118      2.00000
     68       0.1145      2.00000
     69       0.1407      2.00000
     70       0.2033      2.00000
     71       0.2741      2.00000
     72       0.2971      2.00000
     73       2.1029      2.00000
     74       2.2873      2.00000
     75       2.3681      2.00000
     76       2.4093      2.00000
     77       2.5196      2.00000
     78       2.6523      2.00000
     79       4.0492      0.00000
     80       4.2472      0.00000
     81       4.2499      0.00000
     82       4.3976      0.00000
     83       4.5816      0.00000
     84       4.7941      0.00000
     85       4.8011      0.00000
     86       4.9201      0.00000
     87       4.9421      0.00000
     88       5.0156      0.00000
     89       5.0605      0.00000
     90       5.0713      0.00000
     91       5.0968      0.00000
     92       5.1143      0.00000
     93       5.1857      0.00000
     94       5.2481      0.00000
     95       5.2655      0.00000
     96       5.3642      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4810      2.00000
      2     -59.3745      2.00000
      3     -59.2839      2.00000
      4     -59.2737      2.00000
      5     -59.1918      2.00000
      6     -59.1036      2.00000
      7     -28.3845      2.00000
      8     -28.2819      2.00000
      9     -28.1983      2.00000
     10     -28.1907      2.00000
     11     -28.1742      2.00000
     12     -28.1130      2.00000
     13     -28.0988      2.00000
     14     -28.0952      2.00000
     15     -28.0095      2.00000
     16     -28.0080      2.00000
     17     -28.0039      2.00000
     18     -27.9913      2.00000
     19     -27.9183      2.00000
     20     -27.9121      2.00000
     21     -27.9060      2.00000
     22     -27.8264      2.00000
     23     -27.8245      2.00000
     24     -27.7389      2.00000
     25     -12.7710      2.00000
     26     -12.6462      2.00000
     27     -12.5525      2.00000
     28     -12.4581      2.00000
     29     -12.4540      2.00000
     30     -12.3070      2.00000
     31     -12.1450      2.00000
     32     -11.9984      2.00000
     33     -11.8907      2.00000
     34     -11.8439      2.00000
     35     -11.7815      2.00000
     36     -11.6438      2.00000
     37      -4.3356      2.00000
     38      -4.1114      2.00000
     39      -3.8465      2.00000
     40      -3.6077      2.00000
     41      -3.5180      2.00000
     42      -3.1677      2.00000
     43      -2.5252      2.00000
     44      -2.3793      2.00000
     45      -2.3054      2.00000
     46      -2.2126      2.00000
     47      -2.1209      2.00000
     48      -2.1081      2.00000
     49      -2.0858      2.00000
     50      -1.9758      2.00000
     51      -1.8903      2.00000
     52      -1.8411      2.00000
     53      -1.7040      2.00000
     54      -1.5415      2.00000
     55      -1.1179      2.00000
     56      -0.9304      2.00000
     57      -0.8303      2.00000
     58      -0.7666      2.00000
     59      -0.5543      2.00000
     60      -0.4704      2.00000
     61      -0.3640      2.00000
     62      -0.3001      2.00000
     63      -0.2781      2.00000
     64      -0.1932      2.00000
     65      -0.1909      2.00000
     66      -0.1267      2.00000
     67      -0.0645      2.00000
     68      -0.0175      2.00000
     69       0.0694      2.00000
     70       0.1171      2.00000
     71       0.1628      2.00000
     72       0.2746      2.00000
     73       1.9928      2.00000
     74       2.1070      2.00000
     75       2.2001      2.00000
     76       2.2220      2.00000
     77       2.2930      2.00000
     78       2.4000      2.00000
     79       3.9216      0.00000
     80       4.1350      0.00000
     81       4.1987      0.00000
     82       4.3356      0.00000
     83       4.5738      0.00000
     84       4.8250      0.00000
     85       4.9255      0.00000
     86       5.0221      0.00000
     87       5.0421      0.00000
     88       5.1368      0.00000
     89       5.1539      0.00000
     90       5.1912      0.00000
     91       5.2160      0.00000
     92       5.2342      0.00000
     93       5.3167      0.00000
     94       5.3656      0.00000
     95       5.4078      0.00000
     96       5.5256      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4793      2.00000
      2     -59.3728      2.00000
      3     -59.2822      2.00000
      4     -59.2719      2.00000
      5     -59.1901      2.00000
      6     -59.1018      2.00000
      7     -28.3725      2.00000
      8     -28.2698      2.00000
      9     -28.2434      2.00000
     10     -28.1786      2.00000
     11     -28.1622      2.00000
     12     -28.1406      2.00000
     13     -28.1231      2.00000
     14     -28.0868      2.00000
     15     -28.0492      2.00000
     16     -28.0364      2.00000
     17     -28.0197      2.00000
     18     -27.9959      2.00000
     19     -27.9574      2.00000
     20     -27.9284      2.00000
     21     -27.9161      2.00000
     22     -27.8698      2.00000
     23     -27.8366      2.00000
     24     -27.7490      2.00000
     25     -12.4881      2.00000
     26     -12.3670      2.00000
     27     -12.2756      2.00000
     28     -12.1806      2.00000
     29     -12.1806      2.00000
     30     -12.0417      2.00000
     31     -11.9678      2.00000
     32     -11.8358      2.00000
     33     -11.7357      2.00000
     34     -11.6899      2.00000
     35     -11.6316      2.00000
     36     -11.5011      2.00000
     37      -4.0421      2.00000
     38      -3.8396      2.00000
     39      -3.6214      2.00000
     40      -3.3865      2.00000
     41      -3.3561      2.00000
     42      -3.1865      2.00000
     43      -3.0761      2.00000
     44      -2.9645      2.00000
     45      -2.8892      2.00000
     46      -2.8304      2.00000
     47      -2.8144      2.00000
     48      -2.7212      2.00000
     49      -2.5941      2.00000
     50      -2.4828      2.00000
     51      -2.3985      2.00000
     52      -2.3916      2.00000
     53      -2.2863      2.00000
     54      -2.1593      2.00000
     55      -1.4251      2.00000
     56      -1.1880      2.00000
     57      -1.0077      2.00000
     58      -0.9415      2.00000
     59      -0.7591      2.00000
     60      -0.6753      2.00000
     61      -0.6509      2.00000
     62      -0.5625      2.00000
     63      -0.4828      2.00000
     64      -0.4686      2.00000
     65      -0.4273      2.00000
     66      -0.3391      2.00000
     67      -0.1929      2.00000
     68      -0.0757      2.00000
     69       0.0177      2.00000
     70       0.0758      2.00000
     71       0.1174      2.00000
     72       0.2411      2.00000
     73       1.7707      2.00000
     74       1.8685      2.00000
     75       1.9618      2.00000
     76       1.9997      2.00000
     77       2.0535      2.00000
     78       2.1603      2.00000
     79       4.0526      0.00000
     80       4.2629      0.00000
     81       4.3761      0.00000
     82       4.4644      0.00000
     83       4.6888      0.00000
     84       4.9244      0.00000
     85       5.1156      0.00000
     86       5.1675      0.00000
     87       5.2778      0.00000
     88       5.2887      0.00000
     89       5.3218      0.00000
     90       5.3708      0.00000
     91       5.4248      0.00000
     92       5.4353      0.00000
     93       5.4657      0.00000
     94       5.5345      0.00000
     95       5.5922      0.00000
     96       5.6602      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4777      2.00000
      2     -59.3712      2.00000
      3     -59.2806      2.00000
      4     -59.2703      2.00000
      5     -59.1884      2.00000
      6     -59.1002      2.00000
      7     -28.3613      2.00000
      8     -28.2854      2.00000
      9     -28.2585      2.00000
     10     -28.1827      2.00000
     11     -28.1673      2.00000
     12     -28.1510      2.00000
     13     -28.1325      2.00000
     14     -28.0913      2.00000
     15     -28.0784      2.00000
     16     -28.0754      2.00000
     17     -28.0292      2.00000
     18     -27.9996      2.00000
     19     -27.9846      2.00000
     20     -27.9379      2.00000
     21     -27.9256      2.00000
     22     -27.9120      2.00000
     23     -27.8461      2.00000
     24     -27.7585      2.00000
     25     -12.1925      2.00000
     26     -12.0772      2.00000
     27     -11.9890      2.00000
     28     -11.9003      2.00000
     29     -11.8935      2.00000
     30     -11.8047      2.00000
     31     -11.7516      2.00000
     32     -11.6678      2.00000
     33     -11.5767      2.00000
     34     -11.5328      2.00000
     35     -11.4787      2.00000
     36     -11.3572      2.00000
     37      -4.0057      2.00000
     38      -3.9275      2.00000
     39      -3.8453      2.00000
     40      -3.7464      2.00000
     41      -3.6581      2.00000
     42      -3.5868      2.00000
     43      -3.4732      2.00000
     44      -3.3774      2.00000
     45      -3.2801      2.00000
     46      -3.1848      2.00000
     47      -3.1283      2.00000
     48      -2.9433      2.00000
     49      -2.9200      2.00000
     50      -2.8882      2.00000
     51      -2.8221      2.00000
     52      -2.7167      2.00000
     53      -2.5961      2.00000
     54      -2.4411      2.00000
     55      -1.5344      2.00000
     56      -1.2684      2.00000
     57      -1.0574      2.00000
     58      -1.0062      2.00000
     59      -1.0044      2.00000
     60      -0.8947      2.00000
     61      -0.8056      2.00000
     62      -0.7614      2.00000
     63      -0.7272      2.00000
     64      -0.7105      2.00000
     65      -0.5797      2.00000
     66      -0.5391      2.00000
     67      -0.2630      2.00000
     68      -0.1356      2.00000
     69      -0.0389      2.00000
     70       0.0222      2.00000
     71       0.0644      2.00000
     72       0.1955      2.00000
     73       1.5805      2.00000
     74       1.6781      2.00000
     75       1.7712      2.00000
     76       1.8091      2.00000
     77       1.8627      2.00000
     78       1.9693      2.00000
     79       4.3304      0.00000
     80       4.5172      0.00000
     81       4.6625      0.00000
     82       4.6809      0.00000
     83       4.8439      0.00000
     84       5.0362      0.00000
     85       5.1866      0.00000
     86       5.3750      0.00000
     87       5.4112      0.00000
     88       5.4942      0.00000
     89       5.5107      0.00000
     90       5.5975      0.00000
     91       5.6124      0.00000
     92       5.7038      0.00000
     93       5.7174      0.00000
     94       5.7585      0.00000
     95       5.7958      0.00000
     96       5.9155      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3699      2.00000
      3     -59.2792      2.00000
      4     -59.2690      2.00000
      5     -59.1871      2.00000
      6     -59.0989      2.00000
      7     -28.3521      2.00000
      8     -28.3193      2.00000
      9     -28.2492      2.00000
     10     -28.2167      2.00000
     11     -28.1580      2.00000
     12     -28.1418      2.00000
     13     -28.1402      2.00000
     14     -28.1253      2.00000
     15     -28.1122      2.00000
     16     -28.0662      2.00000
     17     -28.0368      2.00000
     18     -28.0335      2.00000
     19     -27.9753      2.00000
     20     -27.9459      2.00000
     21     -27.9456      2.00000
     22     -27.9332      2.00000
     23     -27.8538      2.00000
     24     -27.7662      2.00000
     25     -11.9217      2.00000
     26     -11.8143      2.00000
     27     -11.7316      2.00000
     28     -11.6633      2.00000
     29     -11.6345      2.00000
     30     -11.6166      2.00000
     31     -11.5494      2.00000
     32     -11.4966      2.00000
     33     -11.4307      2.00000
     34     -11.3940      2.00000
     35     -11.3432      2.00000
     36     -11.2324      2.00000
     37      -4.4799      2.00000
     38      -4.3965      2.00000
     39      -4.3087      2.00000
     40      -4.2134      2.00000
     41      -4.1784      2.00000
     42      -4.0662      2.00000
     43      -3.7517      2.00000
     44      -3.6734      2.00000
     45      -3.5874      2.00000
     46      -3.4910      2.00000
     47      -3.3967      2.00000
     48      -3.2889      2.00000
     49      -3.0827      2.00000
     50      -2.8881      2.00000
     51      -2.7159      2.00000
     52      -2.6672      2.00000
     53      -2.5342      2.00000
     54      -2.3152      2.00000
     55      -1.5354      2.00000
     56      -1.2782      2.00000
     57      -1.1889      2.00000
     58      -1.0781      2.00000
     59      -1.0627      2.00000
     60      -1.0424      2.00000
     61      -0.9887      2.00000
     62      -0.9108      2.00000
     63      -0.8930      2.00000
     64      -0.8350      2.00000
     65      -0.7616      2.00000
     66      -0.6363      2.00000
     67      -0.3268      2.00000
     68      -0.1927      2.00000
     69      -0.0927      2.00000
     70      -0.0303      2.00000
     71       0.0134      2.00000
     72       0.1494      2.00000
     73       1.4777      2.00000
     74       1.5767      2.00000
     75       1.6697      2.00000
     76       1.7085      2.00000
     77       1.7615      2.00000
     78       1.8698      2.00000
     79       4.5490      0.00000
     80       4.6967      0.00000
     81       4.8107      0.00000
     82       4.8947      0.00000
     83       4.9354      0.00000
     84       5.1462      0.00000
     85       5.2127      0.00000
     86       5.4172      0.00000
     87       5.4739      0.00000
     88       5.5213      0.00000
     89       5.6262      0.00000
     90       5.7390      0.00000
     91       5.8991      0.00000
     92       5.9920      0.00000
     93       6.0805      0.00000
     94       6.1401      0.00000
     95       6.1669      0.00000
     96       6.2511      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4755      2.00000
      2     -59.3690      2.00000
      3     -59.2784      2.00000
      4     -59.2681      2.00000
      5     -59.1862      2.00000
      6     -59.0980      2.00000
      7     -28.3461      2.00000
      8     -28.3412      2.00000
      9     -28.2431      2.00000
     10     -28.2387      2.00000
     11     -28.1520      2.00000
     12     -28.1473      2.00000
     13     -28.1453      2.00000
     14     -28.1358      2.00000
     15     -28.1341      2.00000
     16     -28.0601      2.00000
     17     -28.0555      2.00000
     18     -28.0419      2.00000
     19     -27.9693      2.00000
     20     -27.9679      2.00000
     21     -27.9506      2.00000
     22     -27.9383      2.00000
     23     -27.8588      2.00000
     24     -27.7713      2.00000
     25     -11.7240      2.00000
     26     -11.6255      2.00000
     27     -11.5583      2.00000
     28     -11.5186      2.00000
     29     -11.4648      2.00000
     30     -11.4499      2.00000
     31     -11.4275      2.00000
     32     -11.3675      2.00000
     33     -11.3090      2.00000
     34     -11.2972      2.00000
     35     -11.2458      2.00000
     36     -11.1472      2.00000
     37      -4.8327      2.00000
     38      -4.7439      2.00000
     39      -4.6563      2.00000
     40      -4.5608      2.00000
     41      -4.5349      2.00000
     42      -4.4157      2.00000
     43      -4.0239      2.00000
     44      -3.9344      2.00000
     45      -3.8476      2.00000
     46      -3.7466      2.00000
     47      -3.6933      2.00000
     48      -3.5691      2.00000
     49      -2.9063      2.00000
     50      -2.7424      2.00000
     51      -2.6017      2.00000
     52      -2.5124      2.00000
     53      -2.4436      2.00000
     54      -2.2316      2.00000
     55      -1.5048      2.00000
     56      -1.3029      2.00000
     57      -1.2703      2.00000
     58      -1.1916      2.00000
     59      -1.1020      2.00000
     60      -1.0670      2.00000
     61      -1.0561      2.00000
     62      -1.0242      2.00000
     63      -1.0059      2.00000
     64      -0.8911      2.00000
     65      -0.8742      2.00000
     66      -0.7074      2.00000
     67      -0.3712      2.00000
     68      -0.2333      2.00000
     69      -0.1310      2.00000
     70      -0.0681      2.00000
     71      -0.0232      2.00000
     72       0.1156      2.00000
     73       1.4526      2.00000
     74       1.5477      2.00000
     75       1.6409      2.00000
     76       1.6877      2.00000
     77       1.7328      2.00000
     78       1.8449      2.00000
     79       4.5447      0.00000
     80       4.6886      0.00000
     81       4.8039      0.00000
     82       4.9366      0.00000
     83       4.9581      0.00000
     84       5.2077      0.00000
     85       5.2191      0.00000
     86       5.4788      0.00000
     87       5.4989      0.00000
     88       5.5866      0.00000
     89       5.6815      0.00000
     90       5.7986      0.00000
     91       6.2032      0.00000
     92       6.2928      0.00000
     93       6.3108      0.00000
     94       6.4019      0.00000
     95       6.4732      0.00000
     96       6.5064      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4752      2.00000
      2     -59.3687      2.00000
      3     -59.2781      2.00000
      4     -59.2678      2.00000
      5     -59.1859      2.00000
      6     -59.0977      2.00000
      7     -28.3489      2.00000
      8     -28.3440      2.00000
      9     -28.2464      2.00000
     10     -28.2411      2.00000
     11     -28.1549      2.00000
     12     -28.1499      2.00000
     13     -28.1470      2.00000
     14     -28.1417      2.00000
     15     -28.1337      2.00000
     16     -28.0632      2.00000
     17     -28.0580      2.00000
     18     -28.0437      2.00000
     19     -27.9756      2.00000
     20     -27.9672      2.00000
     21     -27.9524      2.00000
     22     -27.9400      2.00000
     23     -27.8606      2.00000
     24     -27.7730      2.00000
     25     -11.6497      2.00000
     26     -11.5560      2.00000
     27     -11.5043      2.00000
     28     -11.4610      2.00000
     29     -11.4206      2.00000
     30     -11.3823      2.00000
     31     -11.3702      2.00000
     32     -11.3266      2.00000
     33     -11.2623      2.00000
     34     -11.2611      2.00000
     35     -11.2078      2.00000
     36     -11.1166      2.00000
     37      -4.9572      2.00000
     38      -4.8685      2.00000
     39      -4.7809      2.00000
     40      -4.6854      2.00000
     41      -4.6611      2.00000
     42      -4.5410      2.00000
     43      -4.1228      2.00000
     44      -4.0307      2.00000
     45      -3.9431      2.00000
     46      -3.8412      2.00000
     47      -3.7963      2.00000
     48      -3.6687      2.00000
     49      -2.8279      2.00000
     50      -2.6788      2.00000
     51      -2.5548      2.00000
     52      -2.4589      2.00000
     53      -2.4132      2.00000
     54      -2.2071      2.00000
     55      -1.4881      2.00000
     56      -1.3415      2.00000
     57      -1.2650      2.00000
     58      -1.2299      2.00000
     59      -1.1403      2.00000
     60      -1.0767      2.00000
     61      -1.0626      2.00000
     62      -1.0523      2.00000
     63      -1.0441      2.00000
     64      -0.9134      2.00000
     65      -0.9123      2.00000
     66      -0.7344      2.00000
     67      -0.3871      2.00000
     68      -0.2480      2.00000
     69      -0.1449      2.00000
     70      -0.0818      2.00000
     71      -0.0365      2.00000
     72       0.1033      2.00000
     73       1.4565      2.00000
     74       1.5459      2.00000
     75       1.6393      2.00000
     76       1.6918      2.00000
     77       1.7308      2.00000
     78       1.8440      2.00000
     79       4.5023      0.00000
     80       4.6569      0.00000
     81       4.7799      0.00000
     82       4.9150      0.00000
     83       4.9476      0.00000
     84       5.2055      0.00000
     85       5.2204      0.00000
     86       5.4718      0.00000
     87       5.5437      0.00000
     88       5.6253      0.00000
     89       5.7189      0.00000
     90       5.8325      0.00000
     91       6.2500      0.00000
     92       6.3935      0.00000
     93       6.4155      0.00000
     94       6.4970      0.00000
     95       6.5821      0.00000
     96       6.6081      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4843      2.00000
      2     -59.3778      2.00000
      3     -59.2871      2.00000
      4     -59.2769      2.00000
      5     -59.1950      2.00000
      6     -59.1068      2.00000
      7     -28.4068      2.00000
      8     -28.3044      2.00000
      9     -28.2131      2.00000
     10     -28.1964      2.00000
     11     -28.1213      2.00000
     12     -28.1124      2.00000
     13     -28.0941      2.00000
     14     -28.0304      2.00000
     15     -28.0090      2.00000
     16     -27.9906      2.00000
     17     -27.9178      2.00000
     18     -27.9055      2.00000
     19     -27.8994      2.00000
     20     -27.8872      2.00000
     21     -27.8259      2.00000
     22     -27.8076      2.00000
     23     -27.7384      2.00000
     24     -27.7200      2.00000
     25     -13.2384      2.00000
     26     -13.1097      2.00000
     27     -13.0137      2.00000
     28     -12.9205      2.00000
     29     -12.9115      2.00000
     30     -12.7605      2.00000
     31     -12.4319      2.00000
     32     -12.2712      2.00000
     33     -12.1514      2.00000
     34     -12.1027      2.00000
     35     -12.0338      2.00000
     36     -11.8864      2.00000
     37      -4.8988      2.00000
     38      -4.6545      2.00000
     39      -4.3555      2.00000
     40      -4.1540      2.00000
     41      -3.9952      2.00000
     42      -3.6316      2.00000
     43      -2.3783      2.00000
     44      -1.8900      2.00000
     45      -1.4593      2.00000
     46      -1.3361      2.00000
     47      -0.8043      2.00000
     48      -0.6934      2.00000
     49      -0.6143      2.00000
     50      -0.5230      2.00000
     51      -0.4540      2.00000
     52      -0.4315      2.00000
     53      -0.3816      2.00000
     54      -0.3210      2.00000
     55      -0.1111      2.00000
     56      -0.0358      2.00000
     57       0.0116      2.00000
     58       0.0629      2.00000
     59       0.0996      2.00000
     60       0.1324      2.00000
     61       0.1516      2.00000
     62       0.1925      2.00000
     63       0.2484      2.00000
     64       0.2501      2.00000
     65       0.2524      2.00000
     66       0.2977      2.00000
     67       0.3348      2.00000
     68       0.3903      2.00000
     69       0.4281      2.00000
     70       0.4787      2.00000
     71       0.5198      2.00000
     72       0.6219      2.00000
     73       2.0636      2.00000
     74       2.3195      2.00000
     75       2.3864      2.00000
     76       2.5467      2.00000
     77       2.7386      2.00000
     78       2.9145      2.00000
     79       4.4690      0.00000
     80       4.6289      0.00000
     81       4.6296      0.00000
     82       4.7293      0.00000
     83       4.7815      0.00000
     84       4.8058      0.00000
     85       4.8636      0.00000
     86       4.8990      0.00000
     87       4.9346      0.00000
     88       4.9629      0.00000
     89       5.0278      0.00000
     90       5.0353      0.00000
     91       5.0554      0.00000
     92       5.0571      0.00000
     93       5.1223      0.00000
     94       5.1559      0.00000
     95       5.2090      0.00000
     96       5.2344      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.2758      2.00000
      5     -59.1939      2.00000
      6     -59.1057      2.00000
      7     -28.3993      2.00000
      8     -28.2968      2.00000
      9     -28.2055      2.00000
     10     -28.1889      2.00000
     11     -28.1412      2.00000
     12     -28.1137      2.00000
     13     -28.1011      2.00000
     14     -28.0379      2.00000
     15     -28.0228      2.00000
     16     -27.9976      2.00000
     17     -27.9466      2.00000
     18     -27.9342      2.00000
     19     -27.9064      2.00000
     20     -27.8942      2.00000
     21     -27.8548      2.00000
     22     -27.8146      2.00000
     23     -27.7673      2.00000
     24     -27.7270      2.00000
     25     -13.0875      2.00000
     26     -12.9599      2.00000
     27     -12.8644      2.00000
     28     -12.7708      2.00000
     29     -12.7632      2.00000
     30     -12.6129      2.00000
     31     -12.3396      2.00000
     32     -12.1828      2.00000
     33     -12.0668      2.00000
     34     -12.0188      2.00000
     35     -11.9519      2.00000
     36     -11.8074      2.00000
     37      -4.7121      2.00000
     38      -4.4732      2.00000
     39      -4.1828      2.00000
     40      -3.9709      2.00000
     41      -3.8289      2.00000
     42      -3.4648      2.00000
     43      -2.3929      2.00000
     44      -1.9227      2.00000
     45      -1.5305      2.00000
     46      -1.4240      2.00000
     47      -1.3107      2.00000
     48      -1.2258      2.00000
     49      -1.1364      2.00000
     50      -1.0672      2.00000
     51      -1.0578      2.00000
     52      -0.9564      2.00000
     53      -0.9329      2.00000
     54      -0.6908      2.00000
     55      -0.4683      2.00000
     56      -0.3699      2.00000
     57      -0.2713      2.00000
     58      -0.2452      2.00000
     59      -0.1802      2.00000
     60      -0.1416      2.00000
     61      -0.0911      2.00000
     62      -0.0536      2.00000
     63       0.0146      2.00000
     64       0.0412      2.00000
     65       0.1050      2.00000
     66       0.1088      2.00000
     67       0.1320      2.00000
     68       0.2011      2.00000
     69       0.2335      2.00000
     70       0.2439      2.00000
     71       0.2986      2.00000
     72       0.3856      2.00000
     73       2.1168      2.00000
     74       2.3269      2.00000
     75       2.4017      2.00000
     76       2.4795      2.00000
     77       2.6087      2.00000
     78       2.7542      2.00000
     79       4.1479      0.00000
     80       4.3291      0.00000
     81       4.3371      0.00000
     82       4.4635      0.00000
     83       4.5957      0.00000
     84       4.7612      0.00000
     85       4.7722      0.00000
     86       4.8605      0.00000
     87       4.9526      0.00000
     88       5.0003      0.00000
     89       5.0270      0.00000
     90       5.0434      0.00000
     91       5.0502      0.00000
     92       5.0967      0.00000
     93       5.1514      0.00000
     94       5.1789      0.00000
     95       5.2303      0.00000
     96       5.3188      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4817      2.00000
      2     -59.3752      2.00000
      3     -59.2846      2.00000
      4     -59.2743      2.00000
      5     -59.1925      2.00000
      6     -59.1042      2.00000
      7     -28.3891      2.00000
      8     -28.2865      2.00000
      9     -28.1953      2.00000
     10     -28.1795      2.00000
     11     -28.1788      2.00000
     12     -28.1104      2.00000
     13     -28.1034      2.00000
     14     -28.0764      2.00000
     15     -28.0126      2.00000
     16     -28.0070      2.00000
     17     -27.9851      2.00000
     18     -27.9725      2.00000
     19     -27.9158      2.00000
     20     -27.9035      2.00000
     21     -27.8933      2.00000
     22     -27.8239      2.00000
     23     -27.8057      2.00000
     24     -27.7364      2.00000
     25     -12.8727      2.00000
     26     -12.7469      2.00000
     27     -12.6525      2.00000
     28     -12.5584      2.00000
     29     -12.5530      2.00000
     30     -12.4046      2.00000
     31     -12.2077      2.00000
     32     -12.0573      2.00000
     33     -11.9470      2.00000
     34     -11.8998      2.00000
     35     -11.8359      2.00000
     36     -11.6959      2.00000
     37      -4.4525      2.00000
     38      -4.2227      2.00000
     39      -3.9477      2.00000
     40      -3.7186      2.00000
     41      -3.6077      2.00000
     42      -3.2478      2.00000
     43      -2.4485      2.00000
     44      -2.0731      2.00000
     45      -2.0284      2.00000
     46      -1.9280      2.00000
     47      -1.8591      2.00000
     48      -1.7896      2.00000
     49      -1.7808      2.00000
     50      -1.7142      2.00000
     51      -1.6526      2.00000
     52      -1.6111      2.00000
     53      -1.4189      2.00000
     54      -1.2418      2.00000
     55      -0.9746      2.00000
     56      -0.8271      2.00000
     57      -0.7479      2.00000
     58      -0.7044      2.00000
     59      -0.5973      2.00000
     60      -0.4351      2.00000
     61      -0.3019      2.00000
     62      -0.2148      2.00000
     63      -0.1706      2.00000
     64      -0.1067      2.00000
     65      -0.0724      2.00000
     66      -0.0575      2.00000
     67      -0.0173      2.00000
     68       0.0180      2.00000
     69       0.0588      2.00000
     70       0.0790      2.00000
     71       0.1447      2.00000
     72       0.2102      2.00000
     73       2.1001      2.00000
     74       2.2377      2.00000
     75       2.3325      2.00000
     76       2.3370      2.00000
     77       2.4283      2.00000
     78       2.5406      2.00000
     79       3.9069      0.00000
     80       4.1145      0.00000
     81       4.1559      0.00000
     82       4.2946      0.00000
     83       4.5008      0.00000
     84       4.7098      0.00000
     85       4.8455      0.00000
     86       4.9285      0.00000
     87       5.0218      0.00000
     88       5.0991      0.00000
     89       5.1044      0.00000
     90       5.1113      0.00000
     91       5.1537      0.00000
     92       5.2095      0.00000
     93       5.2446      0.00000
     94       5.2845      0.00000
     95       5.3674      0.00000
     96       5.4682      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4800      2.00000
      2     -59.3735      2.00000
      3     -59.2829      2.00000
      4     -59.2727      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3775      2.00000
      8     -28.2748      2.00000
      9     -28.2227      2.00000
     10     -28.1836      2.00000
     11     -28.1672      2.00000
     12     -28.1210      2.00000
     13     -28.1198      2.00000
     14     -28.0918      2.00000
     15     -28.0284      2.00000
     16     -28.0176      2.00000
     17     -28.0157      2.00000
     18     -28.0009      2.00000
     19     -27.9367      2.00000
     20     -27.9264      2.00000
     21     -27.9141      2.00000
     22     -27.8491      2.00000
     23     -27.8345      2.00000
     24     -27.7470      2.00000
     25     -12.6089      2.00000
     26     -12.4861      2.00000
     27     -12.3935      2.00000
     28     -12.2988      2.00000
     29     -12.2968      2.00000
     30     -12.1533      2.00000
     31     -12.0441      2.00000
     32     -11.9047      2.00000
     33     -11.8013      2.00000
     34     -11.7551      2.00000
     35     -11.6950      2.00000
     36     -11.5612      2.00000
     37      -4.1535      2.00000
     38      -3.9388      2.00000
     39      -3.6925      2.00000
     40      -3.4352      2.00000
     41      -3.3887      2.00000
     42      -3.0754      2.00000
     43      -2.7881      2.00000
     44      -2.6862      2.00000
     45      -2.6342      2.00000
     46      -2.5659      2.00000
     47      -2.5171      2.00000
     48      -2.4807      2.00000
     49      -2.3747      2.00000
     50      -2.2583      2.00000
     51      -2.1272      2.00000
     52      -2.1263      2.00000
     53      -2.0081      2.00000
     54      -1.8664      2.00000
     55      -1.3739      2.00000
     56      -1.1750      2.00000
     57      -1.0414      2.00000
     58      -0.9991      2.00000
     59      -0.8248      2.00000
     60      -0.6458      2.00000
     61      -0.5728      2.00000
     62      -0.4673      2.00000
     63      -0.3764      2.00000
     64      -0.3467      2.00000
     65      -0.2799      2.00000
     66      -0.2564      2.00000
     67      -0.1932      2.00000
     68      -0.1538      2.00000
     69      -0.0630      2.00000
     70      -0.0216      2.00000
     71       0.0306      2.00000
     72       0.1379      2.00000
     73       1.9481      2.00000
     74       2.0437      2.00000
     75       2.1371      2.00000
     76       2.1738      2.00000
     77       2.2287      2.00000
     78       2.3328      2.00000
     79       3.8921      0.00000
     80       4.1084      0.00000
     81       4.2074      0.00000
     82       4.3164      0.00000
     83       4.5456      0.00000
     84       4.7719      0.00000
     85       5.0005      0.00000
     86       5.0909      0.00000
     87       5.1889      0.00000
     88       5.2255      0.00000
     89       5.2575      0.00000
     90       5.3223      0.00000
     91       5.3376      0.00000
     92       5.3621      0.00000
     93       5.4266      0.00000
     94       5.4652      0.00000
     95       5.5542      0.00000
     96       5.6540      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4784      2.00000
      2     -59.3718      2.00000
      3     -59.2812      2.00000
      4     -59.2710      2.00000
      5     -59.1891      2.00000
      6     -59.1009      2.00000
      7     -28.3659      2.00000
      8     -28.2655      2.00000
      9     -28.2631      2.00000
     10     -28.1719      2.00000
     11     -28.1627      2.00000
     12     -28.1556      2.00000
     13     -28.1316      2.00000
     14     -28.0801      2.00000
     15     -28.0713      2.00000
     16     -28.0584      2.00000
     17     -28.0282      2.00000
     18     -27.9892      2.00000
     19     -27.9796      2.00000
     20     -27.9370      2.00000
     21     -27.9246      2.00000
     22     -27.8920      2.00000
     23     -27.8451      2.00000
     24     -27.7576      2.00000
     25     -12.3183      2.00000
     26     -12.2001      2.00000
     27     -12.1104      2.00000
     28     -12.0184      2.00000
     29     -12.0151      2.00000
     30     -11.8958      2.00000
     31     -11.8510      2.00000
     32     -11.7388      2.00000
     33     -11.6434      2.00000
     34     -11.5986      2.00000
     35     -11.5426      2.00000
     36     -11.4170      2.00000
     37      -3.9226      2.00000
     38      -3.7488      2.00000
     39      -3.6281      2.00000
     40      -3.5305      2.00000
     41      -3.3852      2.00000
     42      -3.3498      2.00000
     43      -3.3233      2.00000
     44      -3.2119      2.00000
     45      -3.1264      2.00000
     46      -3.0032      2.00000
     47      -2.9925      2.00000
     48      -2.9584      2.00000
     49      -2.7254      2.00000
     50      -2.6710      2.00000
     51      -2.6482      2.00000
     52      -2.5946      2.00000
     53      -2.4958      2.00000
     54      -2.3990      2.00000
     55      -1.5701      2.00000
     56      -1.3301      2.00000
     57      -1.1446      2.00000
     58      -1.1285      2.00000
     59      -0.9892      2.00000
     60      -0.8286      2.00000
     61      -0.8146      2.00000
     62      -0.7043      2.00000
     63      -0.6039      2.00000
     64      -0.6036      2.00000
     65      -0.5000      2.00000
     66      -0.4015      2.00000
     67      -0.3836      2.00000
     68      -0.2638      2.00000
     69      -0.1691      2.00000
     70      -0.1197      2.00000
     71      -0.0696      2.00000
     72       0.0501      2.00000
     73       1.7619      2.00000
     74       1.8564      2.00000
     75       1.9496      2.00000
     76       1.9905      2.00000
     77       2.0411      2.00000
     78       2.1476      2.00000
     79       4.0991      0.00000
     80       4.3031      0.00000
     81       4.4407      0.00000
     82       4.4962      0.00000
     83       4.7027      0.00000
     84       4.9181      0.00000
     85       5.1445      0.00000
     86       5.3147      0.00000
     87       5.3686      0.00000
     88       5.4081      0.00000
     89       5.4841      0.00000
     90       5.5272      0.00000
     91       5.5888      0.00000
     92       5.6317      0.00000
     93       5.6508      0.00000
     94       5.6941      0.00000
     95       5.7826      0.00000
     96       5.8627      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4769      2.00000
      2     -59.3704      2.00000
      3     -59.2797      2.00000
      4     -59.2695      2.00000
      5     -59.1876      2.00000
      6     -59.0994      2.00000
      7     -28.3557      2.00000
      8     -28.3027      2.00000
      9     -28.2528      2.00000
     10     -28.2001      2.00000
     11     -28.1616      2.00000
     12     -28.1454      2.00000
     13     -28.1409      2.00000
     14     -28.1087      2.00000
     15     -28.0956      2.00000
     16     -28.0698      2.00000
     17     -28.0375      2.00000
     18     -28.0169      2.00000
     19     -27.9789      2.00000
     20     -27.9463      2.00000
     21     -27.9339      2.00000
     22     -27.9293      2.00000
     23     -27.8545      2.00000
     24     -27.7669      2.00000
     25     -12.0325      2.00000
     26     -11.9213      2.00000
     27     -11.8357      2.00000
     28     -11.7547      2.00000
     29     -11.7396      2.00000
     30     -11.6962      2.00000
     31     -11.6236      2.00000
     32     -11.5710      2.00000
     33     -11.4902      2.00000
     34     -11.4491      2.00000
     35     -11.3970      2.00000
     36     -11.2814      2.00000
     37      -4.2130      2.00000
     38      -4.1426      2.00000
     39      -4.0525      2.00000
     40      -3.9582      2.00000
     41      -3.9085      2.00000
     42      -3.8088      2.00000
     43      -3.5740      2.00000
     44      -3.5102      2.00000
     45      -3.4142      2.00000
     46      -3.3253      2.00000
     47      -3.1765      2.00000
     48      -3.1542      2.00000
     49      -3.0758      2.00000
     50      -2.9124      2.00000
     51      -2.7612      2.00000
     52      -2.7454      2.00000
     53      -2.5776      2.00000
     54      -2.3699      2.00000
     55      -1.6089      2.00000
     56      -1.3713      2.00000
     57      -1.2339      2.00000
     58      -1.1761      2.00000
     59      -1.1136      2.00000
     60      -1.0229      2.00000
     61      -0.9635      2.00000
     62      -0.8942      2.00000
     63      -0.8082      2.00000
     64      -0.7835      2.00000
     65      -0.6908      2.00000
     66      -0.5584      2.00000
     67      -0.4964      2.00000
     68      -0.3656      2.00000
     69      -0.2669      2.00000
     70      -0.2148      2.00000
     71      -0.1633      2.00000
     72      -0.0351      2.00000
     73       1.6398      2.00000
     74       1.7362      2.00000
     75       1.8294      2.00000
     76       1.8683      2.00000
     77       1.9208      2.00000
     78       2.0274      2.00000
     79       4.4000      0.00000
     80       4.5785      0.00000
     81       4.7339      0.00000
     82       4.7452      0.00000
     83       4.8905      0.00000
     84       5.0825      0.00000
     85       5.2376      0.00000
     86       5.4130      0.00000
     87       5.4923      0.00000
     88       5.5369      0.00000
     89       5.6470      0.00000
     90       5.7751      0.00000
     91       5.7862      0.00000
     92       5.8825      0.00000
     93       5.9643      0.00000
     94       6.0329      0.00000
     95       6.0464      0.00000
     96       6.1712      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4758      2.00000
      2     -59.3693      2.00000
      3     -59.2787      2.00000
      4     -59.2684      2.00000
      5     -59.1865      2.00000
      6     -59.0983      2.00000
      7     -28.3481      2.00000
      8     -28.3301      2.00000
      9     -28.2452      2.00000
     10     -28.2275      2.00000
     11     -28.1540      2.00000
     12     -28.1478      2.00000
     13     -28.1378      2.00000
     14     -28.1361      2.00000
     15     -28.1230      2.00000
     16     -28.0621      2.00000
     17     -28.0444      2.00000
     18     -28.0444      2.00000
     19     -27.9713      2.00000
     20     -27.9568      2.00000
     21     -27.9532      2.00000
     22     -27.9408      2.00000
     23     -27.8613      2.00000
     24     -27.7738      2.00000
     25     -11.7944      2.00000
     26     -11.6920      2.00000
     27     -11.6160      2.00000
     28     -11.5693      2.00000
     29     -11.5147      2.00000
     30     -11.5145      2.00000
     31     -11.4726      2.00000
     32     -11.4085      2.00000
     33     -11.3533      2.00000
     34     -11.3297      2.00000
     35     -11.2790      2.00000
     36     -11.1752      2.00000
     37      -4.6495      2.00000
     38      -4.5627      2.00000
     39      -4.4750      2.00000
     40      -4.3797      2.00000
     41      -4.3506      2.00000
     42      -4.2340      2.00000
     43      -3.8894      2.00000
     44      -3.8051      2.00000
     45      -3.7197      2.00000
     46      -3.6206      2.00000
     47      -3.5538      2.00000
     48      -3.4369      2.00000
     49      -2.9755      2.00000
     50      -2.7994      2.00000
     51      -2.6443      2.00000
     52      -2.5649      2.00000
     53      -2.4734      2.00000
     54      -2.2564      2.00000
     55      -1.5808      2.00000
     56      -1.3966      2.00000
     57      -1.3128      2.00000
     58      -1.2052      2.00000
     59      -1.1856      2.00000
     60      -1.1583      2.00000
     61      -1.0560      2.00000
     62      -1.0299      2.00000
     63      -0.9460      2.00000
     64      -0.9116      2.00000
     65      -0.8241      2.00000
     66      -0.6697      2.00000
     67      -0.5814      2.00000
     68      -0.4437      2.00000
     69      -0.3411      2.00000
     70      -0.2870      2.00000
     71      -0.2342      2.00000
     72      -0.0999      2.00000
     73       1.5942      2.00000
     74       1.6926      2.00000
     75       1.7857      2.00000
     76       1.8278      2.00000
     77       1.8776      2.00000
     78       1.9884      2.00000
     79       4.6043      0.00000
     80       4.7493      0.00000
     81       4.8673      0.00000
     82       4.9754      0.00000
     83       5.0008      0.00000
     84       5.2291      0.00000
     85       5.2864      0.00000
     86       5.4892      0.00000
     87       5.5694      0.00000
     88       5.6017      0.00000
     89       5.7119      0.00000
     90       5.8360      0.00000
     91       5.9956      0.00000
     92       6.0931      0.00000
     93       6.1580      0.00000
     94       6.2416      0.00000
     95       6.3102      0.00000
     96       6.3316      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4752      2.00000
      2     -59.3687      2.00000
      3     -59.2781      2.00000
      4     -59.2678      2.00000
      5     -59.1859      2.00000
      6     -59.0977      2.00000
      7     -28.3446      2.00000
      8     -28.3440      2.00000
      9     -28.2421      2.00000
     10     -28.2411      2.00000
     11     -28.1514      2.00000
     12     -28.1507      2.00000
     13     -28.1499      2.00000
     14     -28.1375      2.00000
     15     -28.1337      2.00000
     16     -28.0589      2.00000
     17     -28.0580      2.00000
     18     -28.0481      2.00000
     19     -27.9713      2.00000
     20     -27.9672      2.00000
     21     -27.9569      2.00000
     22     -27.9445      2.00000
     23     -27.8650      2.00000
     24     -27.7775      2.00000
     25     -11.6545      2.00000
     26     -11.5598      2.00000
     27     -11.5066      2.00000
     28     -11.4636      2.00000
     29     -11.4217      2.00000
     30     -11.3858      2.00000
     31     -11.3728      2.00000
     32     -11.3275      2.00000
     33     -11.2626      2.00000
     34     -11.2622      2.00000
     35     -11.2080      2.00000
     36     -11.1164      2.00000
     37      -4.8890      2.00000
     38      -4.8005      2.00000
     39      -4.7128      2.00000
     40      -4.6175      2.00000
     41      -4.5924      2.00000
     42      -4.4728      2.00000
     43      -4.0797      2.00000
     44      -3.9896      2.00000
     45      -3.9026      2.00000
     46      -3.8012      2.00000
     47      -3.7546      2.00000
     48      -3.6294      2.00000
     49      -2.8349      2.00000
     50      -2.6831      2.00000
     51      -2.5559      2.00000
     52      -2.4600      2.00000
     53      -2.4109      2.00000
     54      -2.2038      2.00000
     55      -1.5442      2.00000
     56      -1.4332      2.00000
     57      -1.3314      2.00000
     58      -1.2663      2.00000
     59      -1.2235      2.00000
     60      -1.1909      2.00000
     61      -1.1122      2.00000
     62      -1.0841      2.00000
     63      -1.0120      2.00000
     64      -0.9850      2.00000
     65      -0.8931      2.00000
     66      -0.7293      2.00000
     67      -0.6267      2.00000
     68      -0.4854      2.00000
     69      -0.3805      2.00000
     70      -0.3247      2.00000
     71      -0.2717      2.00000
     72      -0.1340      2.00000
     73       1.5952      2.00000
     74       1.6903      2.00000
     75       1.7835      2.00000
     76       1.8327      2.00000
     77       1.8755      2.00000
     78       1.9900      2.00000
     79       4.6135      0.00000
     80       4.7587      0.00000
     81       4.8800      0.00000
     82       5.0210      0.00000
     83       5.0450      0.00000
     84       5.3062      0.00000
     85       5.3189      0.00000
     86       5.6002      0.00000
     87       5.6015      0.00000
     88       5.6899      0.00000
     89       5.7844      0.00000
     90       5.9105      0.00000
     91       6.0068      0.00000
     92       6.1943      0.00000
     93       6.3015      0.00000
     94       6.3422      0.00000
     95       6.3900      0.00000
     96       6.4447      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3754      2.00000
      3     -59.2848      2.00000
      4     -59.2746      2.00000
      5     -59.1927      2.00000
      6     -59.1045      2.00000
      7     -28.3907      2.00000
      8     -28.2881      2.00000
      9     -28.1969      2.00000
     10     -28.1803      2.00000
     11     -28.1721      2.00000
     12     -28.1103      2.00000
     13     -28.1050      2.00000
     14     -28.0690      2.00000
     15     -28.0142      2.00000
     16     -28.0069      2.00000
     17     -27.9777      2.00000
     18     -27.9651      2.00000
     19     -27.9157      2.00000
     20     -27.9034      2.00000
     21     -27.8859      2.00000
     22     -27.8238      2.00000
     23     -27.7983      2.00000
     24     -27.7363      2.00000
     25     -12.9074      2.00000
     26     -12.7812      2.00000
     27     -12.6866      2.00000
     28     -12.5926      2.00000
     29     -12.5868      2.00000
     30     -12.4380      2.00000
     31     -12.2289      2.00000
     32     -12.0774      2.00000
     33     -11.9662      2.00000
     34     -11.9188      2.00000
     35     -11.8545      2.00000
     36     -11.7137      2.00000
     37      -4.4925      2.00000
     38      -4.2609      2.00000
     39      -3.9827      2.00000
     40      -3.7566      2.00000
     41      -3.6392      2.00000
     42      -3.2770      2.00000
     43      -2.4241      2.00000
     44      -1.9985      2.00000
     45      -1.8963      2.00000
     46      -1.8003      2.00000
     47      -1.7263      2.00000
     48      -1.6528      2.00000
     49      -1.6444      2.00000
     50      -1.6415      2.00000
     51      -1.5260      2.00000
     52      -1.5040      2.00000
     53      -1.2655      2.00000
     54      -1.0840      2.00000
     55      -0.9471      2.00000
     56      -0.8346      2.00000
     57      -0.7363      2.00000
     58      -0.7298      2.00000
     59      -0.6296      2.00000
     60      -0.5305      2.00000
     61      -0.2681      2.00000
     62      -0.2086      2.00000
     63      -0.1756      2.00000
     64      -0.0980      2.00000
     65      -0.0770      2.00000
     66      -0.0083      2.00000
     67      -0.0043      2.00000
     68       0.0046      2.00000
     69       0.0163      2.00000
     70       0.0982      2.00000
     71       0.1398      2.00000
     72       0.1890      2.00000
     73       2.1523      2.00000
     74       2.3021      2.00000
     75       2.3943      2.00000
     76       2.3997      2.00000
     77       2.4974      2.00000
     78       2.6130      2.00000
     79       3.8980      0.00000
     80       4.1022      0.00000
     81       4.1377      0.00000
     82       4.2690      0.00000
     83       4.4505      0.00000
     84       4.6380      0.00000
     85       4.8191      0.00000
     86       4.8990      0.00000
     87       4.9859      0.00000
     88       5.0687      0.00000
     89       5.0709      0.00000
     90       5.0861      0.00000
     91       5.1664      0.00000
     92       5.1706      0.00000
     93       5.2265      0.00000
     94       5.2546      0.00000
     95       5.3453      0.00000
     96       5.4436      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4804      2.00000
      2     -59.3739      2.00000
      3     -59.2833      2.00000
      4     -59.2730      2.00000
      5     -59.1912      2.00000
      6     -59.1029      2.00000
      7     -28.3801      2.00000
      8     -28.2775      2.00000
      9     -28.2094      2.00000
     10     -28.1863      2.00000
     11     -28.1698      2.00000
     12     -28.1223      2.00000
     13     -28.1064      2.00000
     14     -28.0944      2.00000
     15     -28.0189      2.00000
     16     -28.0150      2.00000
     17     -28.0036      2.00000
     18     -28.0023      2.00000
     19     -27.9276      2.00000
     20     -27.9232      2.00000
     21     -27.9153      2.00000
     22     -27.8358      2.00000
     23     -27.8357      2.00000
     24     -27.7483      2.00000
     25     -12.6715      2.00000
     26     -12.5478      2.00000
     27     -12.4548      2.00000
     28     -12.3602      2.00000
     29     -12.3573      2.00000
     30     -12.2122      2.00000
     31     -12.0830      2.00000
     32     -11.9404      2.00000
     33     -11.8353      2.00000
     34     -11.7889      2.00000
     35     -11.7279      2.00000
     36     -11.5925      2.00000
     37      -4.2152      2.00000
     38      -3.9952      2.00000
     39      -3.7378      2.00000
     40      -3.4875      2.00000
     41      -3.4157      2.00000
     42      -3.0676      2.00000
     43      -2.5679      2.00000
     44      -2.4963      2.00000
     45      -2.4612      2.00000
     46      -2.3708      2.00000
     47      -2.2922      2.00000
     48      -2.2753      2.00000
     49      -2.1620      2.00000
     50      -2.1006      2.00000
     51      -1.9191      2.00000
     52      -1.8922      2.00000
     53      -1.7758      2.00000
     54      -1.6243      2.00000
     55      -1.3951      2.00000
     56      -1.2406      2.00000
     57      -1.1476      2.00000
     58      -1.1167      2.00000
     59      -0.9920      2.00000
     60      -0.8211      2.00000
     61      -0.4896      2.00000
     62      -0.4594      2.00000
     63      -0.3823      2.00000
     64      -0.3157      2.00000
     65      -0.2837      2.00000
     66      -0.2566      2.00000
     67      -0.2160      2.00000
     68      -0.1876      2.00000
     69      -0.1831      2.00000
     70      -0.1132      2.00000
     71      -0.0437      2.00000
     72       0.0079      2.00000
     73       2.1174      2.00000
     74       2.2072      2.00000
     75       2.3008      2.00000
     76       2.3374      2.00000
     77       2.3920      2.00000
     78       2.4913      2.00000
     79       3.7472      0.00000
     80       3.9669      0.00000
     81       4.0612      0.00000
     82       4.1756      0.00000
     83       4.3977      0.00000
     84       4.6098      0.00000
     85       4.9384      0.00000
     86       5.0461      0.00000
     87       5.1256      0.00000
     88       5.1807      0.00000
     89       5.1967      0.00000
     90       5.2707      0.00000
     91       5.2939      0.00000
     92       5.3562      0.00000
     93       5.3839      0.00000
     94       5.4614      0.00000
     95       5.5525      0.00000
     96       5.6452      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4788      2.00000
      2     -59.3723      2.00000
      3     -59.2817      2.00000
      4     -59.2714      2.00000
      5     -59.1895      2.00000
      6     -59.1013      2.00000
      7     -28.3689      2.00000
      8     -28.2661      2.00000
      9     -28.2483      2.00000
     10     -28.1750      2.00000
     11     -28.1586      2.00000
     12     -28.1455      2.00000
     13     -28.1351      2.00000
     14     -28.0831      2.00000
     15     -28.0541      2.00000
     16     -28.0413      2.00000
     17     -28.0317      2.00000
     18     -27.9922      2.00000
     19     -27.9623      2.00000
     20     -27.9405      2.00000
     21     -27.9281      2.00000
     22     -27.8748      2.00000
     23     -27.8487      2.00000
     24     -27.7611      2.00000
     25     -12.3982      2.00000
     26     -12.2785      2.00000
     27     -12.1879      2.00000
     28     -12.0943      2.00000
     29     -12.0927      2.00000
     30     -11.9616      2.00000
     31     -11.9074      2.00000
     32     -11.7833      2.00000
     33     -11.6856      2.00000
     34     -11.6404      2.00000
     35     -11.5831      2.00000
     36     -11.4550      2.00000
     37      -3.9338      2.00000
     38      -3.7337      2.00000
     39      -3.5191      2.00000
     40      -3.3066      2.00000
     41      -3.2359      2.00000
     42      -3.1599      2.00000
     43      -3.1101      2.00000
     44      -3.0243      2.00000
     45      -2.9264      2.00000
     46      -2.8929      2.00000
     47      -2.8571      2.00000
     48      -2.7789      2.00000
     49      -2.6069      2.00000
     50      -2.4939      2.00000
     51      -2.4048      2.00000
     52      -2.4021      2.00000
     53      -2.3038      2.00000
     54      -2.1848      2.00000
     55      -1.6840      2.00000
     56      -1.4869      2.00000
     57      -1.3374      2.00000
     58      -1.3287      2.00000
     59      -1.1879      2.00000
     60      -1.0237      2.00000
     61      -0.7530      2.00000
     62      -0.6951      2.00000
     63      -0.6213      2.00000
     64      -0.5464      2.00000
     65      -0.5093      2.00000
     66      -0.5022      2.00000
     67      -0.4404      2.00000
     68      -0.4024      2.00000
     69      -0.3962      2.00000
     70      -0.3256      2.00000
     71      -0.2568      2.00000
     72      -0.1746      2.00000
     73       2.0024      2.00000
     74       2.0933      2.00000
     75       2.1861      2.00000
     76       2.2328      2.00000
     77       2.2779      2.00000
     78       2.3848      2.00000
     79       3.8117      0.00000
     80       4.0322      0.00000
     81       4.1767      0.00000
     82       4.2524      0.00000
     83       4.4906      0.00000
     84       4.7246      0.00000
     85       5.0767      0.00000
     86       5.2329      0.00000
     87       5.3100      0.00000
     88       5.3337      0.00000
     89       5.4303      0.00000
     90       5.4883      0.00000
     91       5.5480      0.00000
     92       5.6192      0.00000
     93       5.6602      0.00000
     94       5.7410      0.00000
     95       5.8245      0.00000
     96       5.9085      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4773      2.00000
      2     -59.3707      2.00000
      3     -59.2801      2.00000
      4     -59.2699      2.00000
      5     -59.1880      2.00000
      6     -59.0998      2.00000
      7     -28.3583      2.00000
      8     -28.2846      2.00000
      9     -28.2555      2.00000
     10     -28.1819      2.00000
     11     -28.1643      2.00000
     12     -28.1480      2.00000
     13     -28.1473      2.00000
     14     -28.0905      2.00000
     15     -28.0776      2.00000
     16     -28.0724      2.00000
     17     -28.0439      2.00000
     18     -27.9988      2.00000
     19     -27.9816      2.00000
     20     -27.9527      2.00000
     21     -27.9403      2.00000
     22     -27.9112      2.00000
     23     -27.8608      2.00000
     24     -27.7733      2.00000
     25     -12.1138      2.00000
     26     -12.0001      2.00000
     27     -11.9129      2.00000
     28     -11.8271      2.00000
     29     -11.8171      2.00000
     30     -11.7500      2.00000
     31     -11.6858      2.00000
     32     -11.6192      2.00000
     33     -11.5318      2.00000
     34     -11.4893      2.00000
     35     -11.4358      2.00000
     36     -11.3169      2.00000
     37      -3.9244      2.00000
     38      -3.8556      2.00000
     39      -3.7689      2.00000
     40      -3.6729      2.00000
     41      -3.5923      2.00000
     42      -3.5194      2.00000
     43      -3.4412      2.00000
     44      -3.3527      2.00000
     45      -3.2486      2.00000
     46      -3.1588      2.00000
     47      -3.1053      2.00000
     48      -2.9221      2.00000
     49      -2.9074      2.00000
     50      -2.8438      2.00000
     51      -2.8009      2.00000
     52      -2.6977      2.00000
     53      -2.5777      2.00000
     54      -2.4139      2.00000
     55      -1.7852      2.00000
     56      -1.5782      2.00000
     57      -1.4443      2.00000
     58      -1.4099      2.00000
     59      -1.3236      2.00000
     60      -1.1715      2.00000
     61      -0.9894      2.00000
     62      -0.9118      2.00000
     63      -0.8392      2.00000
     64      -0.7604      2.00000
     65      -0.7146      2.00000
     66      -0.7139      2.00000
     67      -0.6470      2.00000
     68      -0.5996      2.00000
     69      -0.5983      2.00000
     70      -0.5222      2.00000
     71      -0.4557      2.00000
     72      -0.3512      2.00000
     73       1.9082      2.00000
     74       2.0014      2.00000
     75       2.0945      2.00000
     76       2.1376      2.00000
     77       2.1861      2.00000
     78       2.2930      2.00000
     79       4.0791      0.00000
     80       4.2828      0.00000
     81       4.4612      0.00000
     82       4.4845      0.00000
     83       4.7095      0.00000
     84       4.9486      0.00000
     85       5.2087      0.00000
     86       5.3835      0.00000
     87       5.4491      0.00000
     88       5.4914      0.00000
     89       5.5938      0.00000
     90       5.7252      0.00000
     91       5.8368      0.00000
     92       5.9332      0.00000
     93       6.0340      0.00000
     94       6.0440      0.00000
     95       6.1271      0.00000
     96       6.2373      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4760      2.00000
      2     -59.3695      2.00000
      3     -59.2789      2.00000
      4     -59.2686      2.00000
      5     -59.1868      2.00000
      6     -59.0985      2.00000
      7     -28.3497      2.00000
      8     -28.3139      2.00000
      9     -28.2468      2.00000
     10     -28.2113      2.00000
     11     -28.1572      2.00000
     12     -28.1556      2.00000
     13     -28.1394      2.00000
     14     -28.1199      2.00000
     15     -28.1068      2.00000
     16     -28.0637      2.00000
     17     -28.0539      2.00000
     18     -28.0281      2.00000
     19     -27.9729      2.00000
     20     -27.9626      2.00000
     21     -27.9502      2.00000
     22     -27.9405      2.00000
     23     -27.8708      2.00000
     24     -27.7832      2.00000
     25     -11.8546      2.00000
     26     -11.7490      2.00000
     27     -11.6688      2.00000
     28     -11.6111      2.00000
     29     -11.5699      2.00000
     30     -11.5610      2.00000
     31     -11.5055      2.00000
     32     -11.4458      2.00000
     33     -11.3870      2.00000
     34     -11.3561      2.00000
     35     -11.3050      2.00000
     36     -11.1974      2.00000
     37      -4.3699      2.00000
     38      -4.2918      2.00000
     39      -4.2027      2.00000
     40      -4.1086      2.00000
     41      -4.0730      2.00000
     42      -3.9635      2.00000
     43      -3.6987      2.00000
     44      -3.6248      2.00000
     45      -3.5414      2.00000
     46      -3.4458      2.00000
     47      -3.3542      2.00000
     48      -3.2570      2.00000
     49      -3.0252      2.00000
     50      -2.8395      2.00000
     51      -2.6784      2.00000
     52      -2.6155      2.00000
     53      -2.5053      2.00000
     54      -2.2878      2.00000
     55      -1.7846      2.00000
     56      -1.6231      2.00000
     57      -1.5227      2.00000
     58      -1.4392      2.00000
     59      -1.4132      2.00000
     60      -1.2698      2.00000
     61      -1.1768      2.00000
     62      -1.0855      2.00000
     63      -1.0056      2.00000
     64      -0.9290      2.00000
     65      -0.8776      2.00000
     66      -0.8710      2.00000
     67      -0.8143      2.00000
     68      -0.7593      2.00000
     69      -0.7483      2.00000
     70      -0.6831      2.00000
     71      -0.6100      2.00000
     72      -0.5034      2.00000
     73       1.8687      2.00000
     74       1.9664      2.00000
     75       2.0595      2.00000
     76       2.0995      2.00000
     77       2.1511      2.00000
     78       2.2599      2.00000
     79       4.4453      0.00000
     80       4.6252      0.00000
     81       4.7942      0.00000
     82       4.8339      0.00000
     83       4.9810      0.00000
     84       5.1852      0.00000
     85       5.3441      0.00000
     86       5.4783      0.00000
     87       5.5827      0.00000
     88       5.5854      0.00000
     89       5.6898      0.00000
     90       5.8475      0.00000
     91       5.9205      0.00000
     92       6.0398      0.00000
     93       6.1398      0.00000
     94       6.1710      0.00000
     95       6.2341      0.00000
     96       6.3774      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4752      2.00000
      2     -59.3687      2.00000
      3     -59.2781      2.00000
      4     -59.2678      2.00000
      5     -59.1859      2.00000
      6     -59.0977      2.00000
      7     -28.3440      2.00000
      8     -28.3328      2.00000
      9     -28.2411      2.00000
     10     -28.2303      2.00000
     11     -28.1636      2.00000
     12     -28.1499      2.00000
     13     -28.1388      2.00000
     14     -28.1337      2.00000
     15     -28.1256      2.00000
     16     -28.0603      2.00000
     17     -28.0580      2.00000
     18     -28.0471      2.00000
     19     -27.9691      2.00000
     20     -27.9672      2.00000
     21     -27.9595      2.00000
     22     -27.9566      2.00000
     23     -27.8772      2.00000
     24     -27.7897      2.00000
     25     -11.6664      2.00000
     26     -11.5696      2.00000
     27     -11.5126      2.00000
     28     -11.4700      2.00000
     29     -11.4245      2.00000
     30     -11.3946      2.00000
     31     -11.3793      2.00000
     32     -11.3297      2.00000
     33     -11.2650      2.00000
     34     -11.2635      2.00000
     35     -11.2086      2.00000
     36     -11.1157      2.00000
     37      -4.6949      2.00000
     38      -4.6083      2.00000
     39      -4.5205      2.00000
     40      -4.4256      2.00000
     41      -4.3982      2.00000
     42      -4.2808      2.00000
     43      -3.9573      2.00000
     44      -3.8738      2.00000
     45      -3.7888      2.00000
     46      -3.6891      2.00000
     47      -3.6366      2.00000
     48      -3.5195      2.00000
     49      -2.8530      2.00000
     50      -2.6967      2.00000
     51      -2.5636      2.00000
     52      -2.4648      2.00000
     53      -2.4121      2.00000
     54      -2.2027      2.00000
     55      -1.7555      2.00000
     56      -1.6625      2.00000
     57      -1.5612      2.00000
     58      -1.4614      2.00000
     59      -1.4495      2.00000
     60      -1.3238      2.00000
     61      -1.2997      2.00000
     62      -1.2016      2.00000
     63      -1.1024      2.00000
     64      -1.0457      2.00000
     65      -0.9802      2.00000
     66      -0.9570      2.00000
     67      -0.9290      2.00000
     68      -0.8568      2.00000
     69      -0.8395      2.00000
     70      -0.7874      2.00000
     71      -0.7011      2.00000
     72      -0.6149      2.00000
     73       1.8723      2.00000
     74       1.9757      2.00000
     75       2.0690      2.00000
     76       2.1121      2.00000
     77       2.1617      2.00000
     78       2.2779      2.00000
     79       4.7507      0.00000
     80       4.8977      0.00000
     81       5.0273      0.00000
     82       5.1641      0.00000
     83       5.1769      0.00000
     84       5.3436      0.00000
     85       5.4776      0.00000
     86       5.5457      0.00000
     87       5.6355      0.00000
     88       5.7186      0.00000
     89       5.7312      0.00000
     90       5.8845      0.00000
     91       5.9096      0.00000
     92       6.0390      0.00000
     93       6.1485      0.00000
     94       6.1764      0.00000
     95       6.2136      0.00000
     96       6.2578      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4749      2.00000
      2     -59.3684      2.00000
      3     -59.2778      2.00000
      4     -59.2676      2.00000
      5     -59.1857      2.00000
      6     -59.0974      2.00000
      7     -28.3421      2.00000
      8     -28.3393      2.00000
      9     -28.2391      2.00000
     10     -28.2369      2.00000
     11     -28.1658      2.00000
     12     -28.1480      2.00000
     13     -28.1454      2.00000
     14     -28.1322      2.00000
     15     -28.1318      2.00000
     16     -28.0626      2.00000
     17     -28.0561      2.00000
     18     -28.0537      2.00000
     19     -27.9713      2.00000
     20     -27.9661      2.00000
     21     -27.9653      2.00000
     22     -27.9589      2.00000
     23     -27.8795      2.00000
     24     -27.7919      2.00000
     25     -11.5957      2.00000
     26     -11.5039      2.00000
     27     -11.4646      2.00000
     28     -11.4151      2.00000
     29     -11.3833      2.00000
     30     -11.3307      2.00000
     31     -11.3234      2.00000
     32     -11.2900      2.00000
     33     -11.2302      2.00000
     34     -11.2216      2.00000
     35     -11.1694      2.00000
     36     -11.0863      2.00000
     37      -4.8098      2.00000
     38      -4.7219      2.00000
     39      -4.6341      2.00000
     40      -4.5391      2.00000
     41      -4.5133      2.00000
     42      -4.3944      2.00000
     43      -4.0515      2.00000
     44      -3.9653      2.00000
     45      -3.8793      2.00000
     46      -3.7788      2.00000
     47      -3.7347      2.00000
     48      -3.6134      2.00000
     49      -2.7798      2.00000
     50      -2.6364      2.00000
     51      -2.5166      2.00000
     52      -2.4136      2.00000
     53      -2.3795      2.00000
     54      -2.1768      2.00000
     55      -1.7423      2.00000
     56      -1.6744      2.00000
     57      -1.5737      2.00000
     58      -1.4752      2.00000
     59      -1.4516      2.00000
     60      -1.3455      2.00000
     61      -1.3385      2.00000
     62      -1.2451      2.00000
     63      -1.1285      2.00000
     64      -1.0921      2.00000
     65      -1.0153      2.00000
     66      -0.9902      2.00000
     67      -0.9597      2.00000
     68      -0.8888      2.00000
     69      -0.8775      2.00000
     70      -0.8190      2.00000
     71      -0.7275      2.00000
     72      -0.6604      2.00000
     73       1.8822      2.00000
     74       1.9867      2.00000
     75       2.0802      2.00000
     76       2.1266      2.00000
     77       2.1735      2.00000
     78       2.2931      2.00000
     79       4.8385      0.00000
     80       4.9677      0.00000
     81       5.0885      0.00000
     82       5.2414      0.00000
     83       5.2878      0.00000
     84       5.4265      0.00000
     85       5.5447      0.00000
     86       5.5915      0.00000
     87       5.6658      0.00000
     88       5.7717      0.00000
     89       5.8028      0.00000
     90       5.8652      0.00000
     91       5.9573      0.00000
     92       6.0843      0.00000
     93       6.0963      0.00000
     94       6.2052      0.00000
     95       6.2622      0.00000
     96       6.3750      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4789      2.00000
      2     -59.3724      2.00000
      3     -59.2818      2.00000
      4     -59.2716      2.00000
      5     -59.1897      2.00000
      6     -59.1015      2.00000
      7     -28.3699      2.00000
      8     -28.2672      2.00000
      9     -28.2412      2.00000
     10     -28.1760      2.00000
     11     -28.1596      2.00000
     12     -28.1384      2.00000
     13     -28.1374      2.00000
     14     -28.0841      2.00000
     15     -28.0470      2.00000
     16     -28.0342      2.00000
     17     -28.0341      2.00000
     18     -27.9933      2.00000
     19     -27.9552      2.00000
     20     -27.9428      2.00000
     21     -27.9305      2.00000
     22     -27.8676      2.00000
     23     -27.8510      2.00000
     24     -27.7634      2.00000
     25     -12.4256      2.00000
     26     -12.3054      2.00000
     27     -12.2145      2.00000
     28     -12.1204      2.00000
     29     -12.1193      2.00000
     30     -11.9853      2.00000
     31     -11.9255      2.00000
     32     -11.7985      2.00000
     33     -11.7000      2.00000
     34     -11.6547      2.00000
     35     -11.5970      2.00000
     36     -11.4681      2.00000
     37      -3.9454      2.00000
     38      -3.7396      2.00000
     39      -3.5094      2.00000
     40      -3.2246      2.00000
     41      -3.2183      2.00000
     42      -3.0820      2.00000
     43      -2.9932      2.00000
     44      -2.9136      2.00000
     45      -2.8422      2.00000
     46      -2.8099      2.00000
     47      -2.7914      2.00000
     48      -2.6737      2.00000
     49      -2.5826      2.00000
     50      -2.3730      2.00000
     51      -2.2952      2.00000
     52      -2.2640      2.00000
     53      -2.1848      2.00000
     54      -2.0639      2.00000
     55      -1.7577      2.00000
     56      -1.5832      2.00000
     57      -1.4557      2.00000
     58      -1.4438      2.00000
     59      -1.3053      2.00000
     60      -1.1425      2.00000
     61      -0.8179      2.00000
     62      -0.7300      2.00000
     63      -0.6871      2.00000
     64      -0.6342      2.00000
     65      -0.5394      2.00000
     66      -0.5316      2.00000
     67      -0.5245      2.00000
     68      -0.4639      2.00000
     69      -0.4206      2.00000
     70      -0.3852      2.00000
     71      -0.3081      2.00000
     72      -0.1560      2.00000
     73       2.1095      2.00000
     74       2.2011      2.00000
     75       2.2932      2.00000
     76       2.3431      2.00000
     77       2.3854      2.00000
     78       2.4937      2.00000
     79       3.6758      0.00000
     80       3.9058      0.00000
     81       4.0573      0.00000
     82       4.1408      0.00000
     83       4.3931      0.00000
     84       4.6348      0.00000
     85       5.0455      0.00000
     86       5.1938      0.00000
     87       5.2776      0.00000
     88       5.2957      0.00000
     89       5.3944      0.00000
     90       5.4702      0.00000
     91       5.5054      0.00000
     92       5.6111      0.00000
     93       5.6688      0.00000
     94       5.7580      0.00000
     95       5.8360      0.00000
     96       5.9272      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4775      2.00000
      2     -59.3710      2.00000
      3     -59.2803      2.00000
      4     -59.2701      2.00000
      5     -59.1882      2.00000
      6     -59.1000      2.00000
      7     -28.3597      2.00000
      8     -28.2719      2.00000
      9     -28.2569      2.00000
     10     -28.1692      2.00000
     11     -28.1657      2.00000
     12     -28.1537      2.00000
     13     -28.1494      2.00000
     14     -28.0778      2.00000
     15     -28.0738      2.00000
     16     -28.0648      2.00000
     17     -28.0504      2.00000
     18     -27.9860      2.00000
     19     -27.9830      2.00000
     20     -27.9591      2.00000
     21     -27.9467      2.00000
     22     -27.8984      2.00000
     23     -27.8673      2.00000
     24     -27.7798      2.00000
     25     -12.1567      2.00000
     26     -12.0417      2.00000
     27     -11.9539      2.00000
     28     -11.8663      2.00000
     29     -11.8580      2.00000
     30     -11.7780      2.00000
     31     -11.7201      2.00000
     32     -11.6431      2.00000
     33     -11.5533      2.00000
     34     -11.5103      2.00000
     35     -11.4561      2.00000
     36     -11.3355      2.00000
     37      -3.7770      2.00000
     38      -3.6186      2.00000
     39      -3.5653      2.00000
     40      -3.4545      2.00000
     41      -3.3612      2.00000
     42      -3.3341      2.00000
     43      -3.3181      2.00000
     44      -3.2484      2.00000
     45      -3.1550      2.00000
     46      -3.0556      2.00000
     47      -2.9946      2.00000
     48      -2.9159      2.00000
     49      -2.7700      2.00000
     50      -2.7131      2.00000
     51      -2.6592      2.00000
     52      -2.6349      2.00000
     53      -2.5289      2.00000
     54      -2.4178      2.00000
     55      -1.9511      2.00000
     56      -1.7679      2.00000
     57      -1.6384      2.00000
     58      -1.6241      2.00000
     59      -1.5196      2.00000
     60      -1.3714      2.00000
     61      -1.1855      2.00000
     62      -1.0892      2.00000
     63      -0.9969      2.00000
     64      -0.9041      2.00000
     65      -0.8947      2.00000
     66      -0.8922      2.00000
     67      -0.7566      2.00000
     68      -0.7326      2.00000
     69      -0.6613      2.00000
     70      -0.6130      2.00000
     71      -0.5013      2.00000
     72      -0.3386      2.00000
     73       2.0957      2.00000
     74       2.1935      2.00000
     75       2.2859      2.00000
     76       2.3329      2.00000
     77       2.3787      2.00000
     78       2.4899      2.00000
     79       3.8127      0.00000
     80       4.0360      0.00000
     81       4.2348      0.00000
     82       4.2713      0.00000
     83       4.5368      0.00000
     84       4.8096      0.00000
     85       5.1359      0.00000
     86       5.2988      0.00000
     87       5.3690      0.00000
     88       5.3923      0.00000
     89       5.4865      0.00000
     90       5.6066      0.00000
     91       5.8916      0.00000
     92       6.0328      0.00000
     93       6.0685      0.00000
     94       6.1217      0.00000
     95       6.2080      0.00000
     96       6.2740      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3697      2.00000
      3     -59.2790      2.00000
      4     -59.2688      2.00000
      5     -59.1869      2.00000
      6     -59.0987      2.00000
      7     -28.3507      2.00000
      8     -28.2980      2.00000
      9     -28.2478      2.00000
     10     -28.1953      2.00000
     11     -28.1686      2.00000
     12     -28.1567      2.00000
     13     -28.1404      2.00000
     14     -28.1039      2.00000
     15     -28.0909      2.00000
     16     -28.0654      2.00000
     17     -28.0648      2.00000
     18     -28.0121      2.00000
     19     -27.9741      2.00000
     20     -27.9740      2.00000
     21     -27.9616      2.00000
     22     -27.9246      2.00000
     23     -27.8823      2.00000
     24     -27.7947      2.00000
     25     -11.8950      2.00000
     26     -11.7873      2.00000
     27     -11.7052      2.00000
     28     -11.6399      2.00000
     29     -11.6071      2.00000
     30     -11.5913      2.00000
     31     -11.5271      2.00000
     32     -11.4715      2.00000
     33     -11.4074      2.00000
     34     -11.3734      2.00000
     35     -11.3215      2.00000
     36     -11.2116      2.00000
     37      -4.0695      2.00000
     38      -4.0093      2.00000
     39      -3.9161      2.00000
     40      -3.8242      2.00000
     41      -3.7790      2.00000
     42      -3.6839      2.00000
     43      -3.5125      2.00000
     44      -3.4458      2.00000
     45      -3.3604      2.00000
     46      -3.2765      2.00000
     47      -3.1432      2.00000
     48      -3.1164      2.00000
     49      -3.0203      2.00000
     50      -2.8482      2.00000
     51      -2.7012      2.00000
     52      -2.6655      2.00000
     53      -2.5491      2.00000
     54      -2.3543      2.00000
     55      -2.0067      2.00000
     56      -1.8597      2.00000
     57      -1.7618      2.00000
     58      -1.7123      2.00000
     59      -1.6587      2.00000
     60      -1.5247      2.00000
     61      -1.5033      2.00000
     62      -1.3960      2.00000
     63      -1.2997      2.00000
     64      -1.2034      2.00000
     65      -1.1926      2.00000
     66      -1.0763      2.00000
     67      -1.0522      2.00000
     68      -0.9109      2.00000
     69      -0.8283      2.00000
     70      -0.7923      2.00000
     71      -0.6791      2.00000
     72      -0.5185      2.00000
     73       2.1118      2.00000
     74       2.2061      2.00000
     75       2.2993      2.00000
     76       2.3397      2.00000
     77       2.3908      2.00000
     78       2.4967      2.00000
     79       4.1476      0.00000
     80       4.3466      0.00000
     81       4.5518      0.00000
     82       4.5798      0.00000
     83       4.7935      0.00000
     84       5.0555      0.00000
     85       5.2134      0.00000
     86       5.3366      0.00000
     87       5.4340      0.00000
     88       5.4380      0.00000
     89       5.5346      0.00000
     90       5.6814      0.00000
     91       6.1528      0.00000
     92       6.2809      0.00000
     93       6.3585      0.00000
     94       6.4518      0.00000
     95       6.4959      0.00000
     96       6.5180      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4752      2.00000
      2     -59.3687      2.00000
      3     -59.2781      2.00000
      4     -59.2678      2.00000
      5     -59.1859      2.00000
      6     -59.0977      2.00000
      7     -28.3441      2.00000
      8     -28.3169      2.00000
      9     -28.2411      2.00000
     10     -28.2143      2.00000
     11     -28.1800      2.00000
     12     -28.1500      2.00000
     13     -28.1338      2.00000
     14     -28.1229      2.00000
     15     -28.1098      2.00000
     16     -28.0767      2.00000
     17     -28.0581      2.00000
     18     -28.0312      2.00000
     19     -27.9855      2.00000
     20     -27.9730      2.00000
     21     -27.9673      2.00000
     22     -27.9436      2.00000
     23     -27.8936      2.00000
     24     -27.8061      2.00000
     25     -11.6795      2.00000
     26     -11.5805      2.00000
     27     -11.5198      2.00000
     28     -11.4774      2.00000
     29     -11.4277      2.00000
     30     -11.4046      2.00000
     31     -11.3862      2.00000
     32     -11.3321      2.00000
     33     -11.2682      2.00000
     34     -11.2646      2.00000
     35     -11.2093      2.00000
     36     -11.1149      2.00000
     37      -4.4150      2.00000
     38      -4.3367      2.00000
     39      -4.2476      2.00000
     40      -4.1543      2.00000
     41      -4.1224      2.00000
     42      -4.0120      2.00000
     43      -3.7832      2.00000
     44      -3.7122      2.00000
     45      -3.6304      2.00000
     46      -3.5333      2.00000
     47      -3.4702      2.00000
     48      -3.3702      2.00000
     49      -2.8799      2.00000
     50      -2.7243      2.00000
     51      -2.5926      2.00000
     52      -2.4787      2.00000
     53      -2.4457      2.00000
     54      -2.2500      2.00000
     55      -2.0238      2.00000
     56      -1.9338      2.00000
     57      -1.8401      2.00000
     58      -1.7577      2.00000
     59      -1.7484      2.00000
     60      -1.7255      2.00000
     61      -1.6297      2.00000
     62      -1.5962      2.00000
     63      -1.4912      2.00000
     64      -1.4177      2.00000
     65      -1.3810      2.00000
     66      -1.2462      2.00000
     67      -1.2055      2.00000
     68      -1.0425      2.00000
     69      -0.9494      2.00000
     70      -0.9272      2.00000
     71      -0.8195      2.00000
     72      -0.6699      2.00000
     73       2.1521      2.00000
     74       2.2544      2.00000
     75       2.3476      2.00000
     76       2.3863      2.00000
     77       2.4395      2.00000
     78       2.5517      2.00000
     79       4.5835      0.00000
     80       4.7446      0.00000
     81       4.8980      0.00000
     82       5.0229      0.00000
     83       5.0624      0.00000
     84       5.1615      0.00000
     85       5.3175      0.00000
     86       5.4268      0.00000
     87       5.4716      0.00000
     88       5.4793      0.00000
     89       5.5686      0.00000
     90       5.7335      0.00000
     91       6.0141      0.00000
     92       6.1613      0.00000
     93       6.2927      0.00000
     94       6.4317      0.00000
     95       6.5205      0.00000
     96       6.5379      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4747      2.00000
      2     -59.3682      2.00000
      3     -59.2776      2.00000
      4     -59.2673      2.00000
      5     -59.1854      2.00000
      6     -59.0972      2.00000
      7     -28.3405      2.00000
      8     -28.3268      2.00000
      9     -28.2375      2.00000
     10     -28.2243      2.00000
     11     -28.1860      2.00000
     12     -28.1464      2.00000
     13     -28.1329      2.00000
     14     -28.1302      2.00000
     15     -28.1197      2.00000
     16     -28.0828      2.00000
     17     -28.0545      2.00000
     18     -28.0411      2.00000
     19     -27.9915      2.00000
     20     -27.9790      2.00000
     21     -27.9637      2.00000
     22     -27.9535      2.00000
     23     -27.8997      2.00000
     24     -27.8121      2.00000
     25     -11.5536      2.00000
     26     -11.4633      2.00000
     27     -11.4330      2.00000
     28     -11.3809      2.00000
     29     -11.3506      2.00000
     30     -11.2900      2.00000
     31     -11.2880      2.00000
     32     -11.2581      2.00000
     33     -11.2038      2.00000
     34     -11.1912      2.00000
     35     -11.1363      2.00000
     36     -11.0609      2.00000
     37      -4.6075      2.00000
     38      -4.5215      2.00000
     39      -4.4336      2.00000
     40      -4.3393      2.00000
     41      -4.3109      2.00000
     42      -4.1950      2.00000
     43      -3.9493      2.00000
     44      -3.8733      2.00000
     45      -3.7885      2.00000
     46      -3.6899      2.00000
     47      -3.6458      2.00000
     48      -3.5339      2.00000
     49      -2.7595      2.00000
     50      -2.6208      2.00000
     51      -2.5058      2.00000
     52      -2.3830      2.00000
     53      -2.3768      2.00000
     54      -2.1864      2.00000
     55      -2.0540      2.00000
     56      -1.9746      2.00000
     57      -1.9068      2.00000
     58      -1.8365      2.00000
     59      -1.7767      2.00000
     60      -1.7767      2.00000
     61      -1.7273      2.00000
     62      -1.6530      2.00000
     63      -1.5641      2.00000
     64      -1.5237      2.00000
     65      -1.4640      2.00000
     66      -1.3319      2.00000
     67      -1.2796      2.00000
     68      -1.1118      2.00000
     69      -1.0131      2.00000
     70      -1.0002      2.00000
     71      -0.8955      2.00000
     72      -0.7634      2.00000
     73       2.1914      2.00000
     74       2.3019      2.00000
     75       2.3962      2.00000
     76       2.4383      2.00000
     77       2.4903      2.00000
     78       2.6124      2.00000
     79       4.8970      0.00000
     80       5.0353      0.00000
     81       5.1370      0.00000
     82       5.2147      0.00000
     83       5.2735      0.00000
     84       5.3809      0.00000
     85       5.4304      0.00000
     86       5.4892      0.00000
     87       5.4901      0.00000
     88       5.5827      0.00000
     89       5.6290      0.00000
     90       5.7973      0.00000
     91       6.0002      0.00000
     92       6.1002      0.00000
     93       6.1939      0.00000
     94       6.2733      0.00000
     95       6.3422      0.00000
     96       6.3594      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3697      2.00000
      3     -59.2791      2.00000
      4     -59.2688      2.00000
      5     -59.1870      2.00000
      6     -59.0987      2.00000
      7     -28.3511      2.00000
      8     -28.2909      2.00000
      9     -28.2482      2.00000
     10     -28.1882      2.00000
     11     -28.1741      2.00000
     12     -28.1571      2.00000
     13     -28.1408      2.00000
     14     -28.0968      2.00000
     15     -28.0838      2.00000
     16     -28.0709      2.00000
     17     -28.0652      2.00000
     18     -28.0050      2.00000
     19     -27.9796      2.00000
     20     -27.9744      2.00000
     21     -27.9671      2.00000
     22     -27.9174      2.00000
     23     -27.8878      2.00000
     24     -27.8002      2.00000
     25     -11.9092      2.00000
     26     -11.8008      2.00000
     27     -11.7181      2.00000
     28     -11.6504      2.00000
     29     -11.6202      2.00000
     30     -11.6016      2.00000
     31     -11.5349      2.00000
     32     -11.4805      2.00000
     33     -11.4143      2.00000
     34     -11.3794      2.00000
     35     -11.3272      2.00000
     36     -11.2165      2.00000
     37      -3.9236      2.00000
     38      -3.8690      2.00000
     39      -3.7777      2.00000
     40      -3.6850      2.00000
     41      -3.6347      2.00000
     42      -3.5522      2.00000
     43      -3.4352      2.00000
     44      -3.3571      2.00000
     45      -3.2703      2.00000
     46      -3.2141      2.00000
     47      -3.1014      2.00000
     48      -3.0384      2.00000
     49      -2.9712      2.00000
     50      -2.8338      2.00000
     51      -2.7123      2.00000
     52      -2.6950      2.00000
     53      -2.5808      2.00000
     54      -2.4230      2.00000
     55      -2.0898      2.00000
     56      -1.9591      2.00000
     57      -1.8705      2.00000
     58      -1.8433      2.00000
     59      -1.7704      2.00000
     60      -1.6696      2.00000
     61      -1.6433      2.00000
     62      -1.5705      2.00000
     63      -1.4811      2.00000
     64      -1.3917      2.00000
     65      -1.3826      2.00000
     66      -1.2523      2.00000
     67      -1.0660      2.00000
     68      -0.9021      2.00000
     69      -0.8100      2.00000
     70      -0.7829      2.00000
     71      -0.6656      2.00000
     72      -0.5055      2.00000
     73       2.2118      2.00000
     74       2.3065      2.00000
     75       2.3995      2.00000
     76       2.4402      2.00000
     77       2.4915      2.00000
     78       2.5967      2.00000
     79       4.0031      0.00000
     80       4.2121      0.00000
     81       4.4344      0.00000
     82       4.4590      0.00000
     83       4.6968      0.00000
     84       4.9838      0.00000
     85       5.1357      0.00000
     86       5.2606      0.00000
     87       5.3625      0.00000
     88       5.3670      0.00000
     89       5.4617      0.00000
     90       5.5983      0.00000
     91       6.3262      0.00000
     92       6.3933      0.00000
     93       6.4772      0.00000
     94       6.5464      0.00000
     95       6.5563      0.00000
     96       6.6111      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4752      2.00000
      2     -59.3687      2.00000
      3     -59.2781      2.00000
      4     -59.2678      2.00000
      5     -59.1859      2.00000
      6     -59.0977      2.00000
      7     -28.3440      2.00000
      8     -28.3040      2.00000
      9     -28.2411      2.00000
     10     -28.2014      2.00000
     11     -28.1930      2.00000
     12     -28.1500      2.00000
     13     -28.1338      2.00000
     14     -28.1100      2.00000
     15     -28.0969      2.00000
     16     -28.0898      2.00000
     17     -28.0581      2.00000
     18     -28.0182      2.00000
     19     -27.9985      2.00000
     20     -27.9860      2.00000
     21     -27.9673      2.00000
     22     -27.9306      2.00000
     23     -27.9067      2.00000
     24     -27.8191      2.00000
     25     -11.6878      2.00000
     26     -11.5876      2.00000
     27     -11.5246      2.00000
     28     -11.4822      2.00000
     29     -11.4300      2.00000
     30     -11.4110      2.00000
     31     -11.3905      2.00000
     32     -11.3336      2.00000
     33     -11.2703      2.00000
     34     -11.2653      2.00000
     35     -11.2098      2.00000
     36     -11.1144      2.00000
     37      -4.1621      2.00000
     38      -4.1021      2.00000
     39      -4.0103      2.00000
     40      -3.9184      2.00000
     41      -3.8817      2.00000
     42      -3.7852      2.00000
     43      -3.6314      2.00000
     44      -3.5720      2.00000
     45      -3.4978      2.00000
     46      -3.4033      2.00000
     47      -3.3281      2.00000
     48      -3.2554      2.00000
     49      -2.9177      2.00000
     50      -2.7690      2.00000
     51      -2.6491      2.00000
     52      -2.5383      2.00000
     53      -2.5071      2.00000
     54      -2.4063      2.00000
     55      -2.1659      2.00000
     56      -2.1187      2.00000
     57      -2.0455      2.00000
     58      -2.0097      2.00000
     59      -1.9861      2.00000
     60      -1.9560      2.00000
     61      -1.9233      2.00000
     62      -1.8576      2.00000
     63      -1.8198      2.00000
     64      -1.7954      2.00000
     65      -1.7436      2.00000
     66      -1.6367      2.00000
     67      -1.1905      2.00000
     68      -1.0357      2.00000
     69      -0.9295      2.00000
     70      -0.9226      2.00000
     71      -0.8123      2.00000
     72      -0.6623      2.00000
     73       2.3466      2.00000
     74       2.4401      2.00000
     75       2.5331      2.00000
     76       2.5697      2.00000
     77       2.6242      2.00000
     78       2.7264      2.00000
     79       4.3657      0.00000
     80       4.5329      0.00000
     81       4.6986      0.00000
     82       4.8231      0.00000
     83       4.8898      0.00000
     84       5.0042      0.00000
     85       5.1652      0.00000
     86       5.2287      0.00000
     87       5.3055      0.00000
     88       5.3241      0.00000
     89       5.4447      0.00000
     90       5.5971      0.00000
     91       6.3457      0.00000
     92       6.4682      0.00000
     93       6.5423      0.00000
     94       6.6470      0.00000
     95       6.6971      0.00000
     96       6.7303      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4745      2.00000
      2     -59.3680      2.00000
      3     -59.2774      2.00000
      4     -59.2672      2.00000
      5     -59.1853      2.00000
      6     -59.0971      2.00000
      7     -28.3395      2.00000
      8     -28.3114      2.00000
      9     -28.2365      2.00000
     10     -28.2089      2.00000
     11     -28.2065      2.00000
     12     -28.1453      2.00000
     13     -28.1292      2.00000
     14     -28.1174      2.00000
     15     -28.1043      2.00000
     16     -28.1034      2.00000
     17     -28.0534      2.00000
     18     -28.0257      2.00000
     19     -28.0121      2.00000
     20     -27.9995      2.00000
     21     -27.9626      2.00000
     22     -27.9381      2.00000
     23     -27.9202      2.00000
     24     -27.8327      2.00000
     25     -11.5295      2.00000
     26     -11.4395      2.00000
     27     -11.4133      2.00000
     28     -11.3607      2.00000
     29     -11.3290      2.00000
     30     -11.2673      2.00000
     31     -11.2657      2.00000
     32     -11.2370      2.00000
     33     -11.1866      2.00000
     34     -11.1722      2.00000
     35     -11.1143      2.00000
     36     -11.0439      2.00000
     37      -4.3364      2.00000
     38      -4.2590      2.00000
     39      -4.1710      2.00000
     40      -4.0784      2.00000
     41      -4.0447      2.00000
     42      -3.9390      2.00000
     43      -3.8092      2.00000
     44      -3.7536      2.00000
     45      -3.6689      2.00000
     46      -3.5728      2.00000
     47      -3.5274      2.00000
     48      -3.4323      2.00000
     49      -2.8005      2.00000
     50      -2.6778      2.00000
     51      -2.5867      2.00000
     52      -2.5046      2.00000
     53      -2.3995      2.00000
     54      -2.3892      2.00000
     55      -2.3755      2.00000
     56      -2.2857      2.00000
     57      -2.2215      2.00000
     58      -2.1652      2.00000
     59      -2.1107      2.00000
     60      -2.0650      2.00000
     61      -2.0491      2.00000
     62      -2.0405      2.00000
     63      -1.9784      2.00000
     64      -1.9352      2.00000
     65      -1.8711      2.00000
     66      -1.8054      2.00000
     67      -1.2682      2.00000
     68      -1.1206      2.00000
     69      -1.0167      2.00000
     70      -1.0062      2.00000
     71      -0.9149      2.00000
     72      -0.7798      2.00000
     73       2.4672      2.00000
     74       2.5734      2.00000
     75       2.6667      2.00000
     76       2.7054      2.00000
     77       2.7593      2.00000
     78       2.8747      2.00000
     79       4.7426      0.00000
     80       4.8367      0.00000
     81       4.9260      0.00000
     82       4.9675      0.00000
     83       5.0463      0.00000
     84       5.1788      0.00000
     85       5.2425      0.00000
     86       5.2499      0.00000
     87       5.3098      0.00000
     88       5.3991      0.00000
     89       5.4789      0.00000
     90       5.6169      0.00000
     91       6.0631      0.00000
     92       6.1537      0.00000
     93       6.2739      0.00000
     94       6.3769      0.00000
     95       6.3830      0.00000
     96       6.4865      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3678      2.00000
      3     -59.2772      2.00000
      4     -59.2669      2.00000
      5     -59.1851      2.00000
      6     -59.0968      2.00000
      7     -28.3379      2.00000
      8     -28.3137      2.00000
      9     -28.2349      2.00000
     10     -28.2114      2.00000
     11     -28.2112      2.00000
     12     -28.1437      2.00000
     13     -28.1276      2.00000
     14     -28.1198      2.00000
     15     -28.1083      2.00000
     16     -28.1066      2.00000
     17     -28.0518      2.00000
     18     -28.0280      2.00000
     19     -28.0170      2.00000
     20     -28.0044      2.00000
     21     -27.9610      2.00000
     22     -27.9404      2.00000
     23     -27.9252      2.00000
     24     -27.8376      2.00000
     25     -11.4702      2.00000
     26     -11.3900      2.00000
     27     -11.3721      2.00000
     28     -11.3291      2.00000
     29     -11.2805      2.00000
     30     -11.2342      2.00000
     31     -11.2134      2.00000
     32     -11.1894      2.00000
     33     -11.1585      2.00000
     34     -11.1422      2.00000
     35     -11.0780      2.00000
     36     -11.0170      2.00000
     37      -4.4000      2.00000
     38      -4.3153      2.00000
     39      -4.2283      2.00000
     40      -4.1352      2.00000
     41      -4.1021      2.00000
     42      -3.9926      2.00000
     43      -3.8764      2.00000
     44      -3.8187      2.00000
     45      -3.7315      2.00000
     46      -3.6353      2.00000
     47      -3.5983      2.00000
     48      -3.4969      2.00000
     49      -2.7746      2.00000
     50      -2.6260      2.00000
     51      -2.5689      2.00000
     52      -2.5104      2.00000
     53      -2.4728      2.00000
     54      -2.3880      2.00000
     55      -2.3774      2.00000
     56      -2.3287      2.00000
     57      -2.3066      2.00000
     58      -2.2161      2.00000
     59      -2.1907      2.00000
     60      -2.1108      2.00000
     61      -2.0891      2.00000
     62      -2.0720      2.00000
     63      -1.9914      2.00000
     64      -1.9675      2.00000
     65      -1.8902      2.00000
     66      -1.8342      2.00000
     67      -1.2954      2.00000
     68      -1.1486      2.00000
     69      -1.0503      2.00000
     70      -1.0325      2.00000
     71      -0.9511      2.00000
     72      -0.8256      2.00000
     73       2.5210      2.00000
     74       2.6326      2.00000
     75       2.7273      2.00000
     76       2.7690      2.00000
     77       2.8216      2.00000
     78       2.9454      2.00000
     79       4.7827      0.00000
     80       4.8922      0.00000
     81       4.9684      0.00000
     82       5.0697      0.00000
     83       5.2229      0.00000
     84       5.2817      0.00000
     85       5.3005      0.00000
     86       5.3596      0.00000
     87       5.4523      0.00000
     88       5.4973      0.00000
     89       5.5695      0.00000
     90       5.6374      0.00000
     91       5.8490      0.00000
     92       5.9081      0.00000
     93       6.0631      0.00000
     94       6.1563      0.00000
     95       6.2131      0.00000
     96       6.3198      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4745      2.00000
      2     -59.3680      2.00000
      3     -59.2774      2.00000
      4     -59.2671      2.00000
      5     -59.1852      2.00000
      6     -59.0970      2.00000
      7     -28.3391      2.00000
      8     -28.3033      2.00000
      9     -28.2361      2.00000
     10     -28.2164      2.00000
     11     -28.2007      2.00000
     12     -28.1450      2.00000
     13     -28.1288      2.00000
     14     -28.1133      2.00000
     15     -28.1093      2.00000
     16     -28.0962      2.00000
     17     -28.0531      2.00000
     18     -28.0220      2.00000
     19     -28.0175      2.00000
     20     -28.0094      2.00000
     21     -27.9623      2.00000
     22     -27.9301      2.00000
     23     -27.9300      2.00000
     24     -27.8426      2.00000
     25     -11.5217      2.00000
     26     -11.4317      2.00000
     27     -11.4067      2.00000
     28     -11.3539      2.00000
     29     -11.3217      2.00000
     30     -11.2604      2.00000
     31     -11.2577      2.00000
     32     -11.2297      2.00000
     33     -11.1807      2.00000
     34     -11.1657      2.00000
     35     -11.1067      2.00000
     36     -11.0380      2.00000
     37      -4.1761      2.00000
     38      -4.1126      2.00000
     39      -4.0255      2.00000
     40      -3.9328      2.00000
     41      -3.8942      2.00000
     42      -3.8023      2.00000
     43      -3.7298      2.00000
     44      -3.6903      2.00000
     45      -3.6068      2.00000
     46      -3.5107      2.00000
     47      -3.4659      2.00000
     48      -3.3848      2.00000
     49      -2.8721      2.00000
     50      -2.7874      2.00000
     51      -2.6834      2.00000
     52      -2.6589      2.00000
     53      -2.5539      2.00000
     54      -2.5216      2.00000
     55      -2.4832      2.00000
     56      -2.4005      2.00000
     57      -2.3554      2.00000
     58      -2.2931      2.00000
     59      -2.2207      2.00000
     60      -2.2008      2.00000
     61      -2.1869      2.00000
     62      -2.1620      2.00000
     63      -2.0926      2.00000
     64      -2.0224      2.00000
     65      -1.9839      2.00000
     66      -1.9491      2.00000
     67      -1.2565      2.00000
     68      -1.1216      2.00000
     69      -1.0193      2.00000
     70      -1.0027      2.00000
     71      -0.9196      2.00000
     72      -0.7851      2.00000
     73       2.5926      2.00000
     74       2.6922      2.00000
     75       2.7843      2.00000
     76       2.8214      2.00000
     77       2.8760      2.00000
     78       2.9821      2.00000
     79       4.6581      0.00000
     80       4.7154      0.00000
     81       4.8284      0.00000
     82       4.8511      0.00000
     83       4.9424      0.00000
     84       5.0700      0.00000
     85       5.1113      0.00000
     86       5.1623      0.00000
     87       5.2032      0.00000
     88       5.2803      0.00000
     89       5.3588      0.00000
     90       5.5120      0.00000
     91       6.1117      0.00000
     92       6.2685      0.00000
     93       6.3680      0.00000
     94       6.3825      0.00000
     95       6.4738      0.00000
     96       6.5435      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4741      2.00000
      2     -59.3676      2.00000
      3     -59.2770      2.00000
      4     -59.2667      2.00000
      5     -59.1848      2.00000
      6     -59.0966      2.00000
      7     -28.3365      2.00000
      8     -28.2994      2.00000
      9     -28.2335      2.00000
     10     -28.2323      2.00000
     11     -28.1969      2.00000
     12     -28.1423      2.00000
     13     -28.1292      2.00000
     14     -28.1262      2.00000
     15     -28.1054      2.00000
     16     -28.0923      2.00000
     17     -28.0504      2.00000
     18     -28.0379      2.00000
     19     -28.0253      2.00000
     20     -28.0137      2.00000
     21     -27.9596      2.00000
     22     -27.9461      2.00000
     23     -27.9261      2.00000
     24     -27.8585      2.00000
     25     -11.4258      2.00000
     26     -11.3565      2.00000
     27     -11.3362      2.00000
     28     -11.3029      2.00000
     29     -11.2414      2.00000
     30     -11.2078      2.00000
     31     -11.1731      2.00000
     32     -11.1503      2.00000
     33     -11.1339      2.00000
     34     -11.1165      2.00000
     35     -11.0479      2.00000
     36     -10.9916      2.00000
     37      -4.1503      2.00000
     38      -4.0774      2.00000
     39      -3.9955      2.00000
     40      -3.9043      2.00000
     41      -3.8565      2.00000
     42      -3.7839      2.00000
     43      -3.7709      2.00000
     44      -3.7523      2.00000
     45      -3.6584      2.00000
     46      -3.5624      2.00000
     47      -3.5411      2.00000
     48      -3.4538      2.00000
     49      -3.0008      2.00000
     50      -2.9693      2.00000
     51      -2.8853      2.00000
     52      -2.7964      2.00000
     53      -2.7001      2.00000
     54      -2.6994      2.00000
     55      -2.6632      2.00000
     56      -2.5967      2.00000
     57      -2.4948      2.00000
     58      -2.4259      2.00000
     59      -2.3794      2.00000
     60      -2.2920      2.00000
     61      -2.2297      2.00000
     62      -2.1938      2.00000
     63      -2.1546      2.00000
     64      -2.0997      2.00000
     65      -2.0158      2.00000
     66      -1.9576      2.00000
     67      -1.2837      2.00000
     68      -1.1652      2.00000
     69      -1.0728      2.00000
     70      -1.0404      2.00000
     71      -0.9787      2.00000
     72      -0.8602      2.00000
     73       2.7788      2.00000
     74       2.8839      2.00000
     75       2.9767      2.00000
     76       3.0186      2.00000
     77       3.0692      2.00000
     78       3.1858      2.00000
     79       4.6781      0.00000
     80       4.7331      0.00000
     81       4.8118      0.00000
     82       4.9069      0.00000
     83       5.0671      0.00000
     84       5.0757      0.00000
     85       5.1119      0.00000
     86       5.1486      0.00000
     87       5.2460      0.00000
     88       5.2588      0.00000
     89       5.3727      0.00000
     90       5.3983      0.00000
     91       5.7910      0.00000
     92       5.9987      0.00000
     93       6.0823      0.00000
     94       6.2245      0.00000
     95       6.2949      0.00000
     96       6.3460      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4740      2.00000
      2     -59.3674      2.00000
      3     -59.2768      2.00000
      4     -59.2666      2.00000
      5     -59.1847      2.00000
      6     -59.0965      2.00000
      7     -28.3354      2.00000
      8     -28.2905      2.00000
      9     -28.2460      2.00000
     10     -28.2324      2.00000
     11     -28.1880      2.00000
     12     -28.1429      2.00000
     13     -28.1413      2.00000
     14     -28.1251      2.00000
     15     -28.0965      2.00000
     16     -28.0834      2.00000
     17     -28.0516      2.00000
     18     -28.0494      2.00000
     19     -28.0390      2.00000
     20     -28.0048      2.00000
     21     -27.9598      2.00000
     22     -27.9586      2.00000
     23     -27.9172      2.00000
     24     -27.8722      2.00000
     25     -11.3874      2.00000
     26     -11.3316      2.00000
     27     -11.3112      2.00000
     28     -11.2777      2.00000
     29     -11.2140      2.00000
     30     -11.1835      2.00000
     31     -11.1408      2.00000
     32     -11.1226      2.00000
     33     -11.1151      2.00000
     34     -11.0929      2.00000
     35     -11.0282      2.00000
     36     -10.9704      2.00000
     37      -3.9816      2.00000
     38      -3.9694      2.00000
     39      -3.8790      2.00000
     40      -3.7853      2.00000
     41      -3.7415      2.00000
     42      -3.7226      2.00000
     43      -3.7060      2.00000
     44      -3.6661      2.00000
     45      -3.6243      2.00000
     46      -3.5398      2.00000
     47      -3.5102      2.00000
     48      -3.4648      2.00000
     49      -3.2259      2.00000
     50      -3.2157      2.00000
     51      -3.1289      2.00000
     52      -3.0267      2.00000
     53      -2.9660      2.00000
     54      -2.9100      2.00000
     55      -2.7857      2.00000
     56      -2.6824      2.00000
     57      -2.5922      2.00000
     58      -2.5113      2.00000
     59      -2.3908      2.00000
     60      -2.3776      2.00000
     61      -2.2309      2.00000
     62      -2.2182      2.00000
     63      -2.2063      2.00000
     64      -2.1185      2.00000
     65      -2.0298      2.00000
     66      -1.9648      2.00000
     67      -1.2820      2.00000
     68      -1.1822      2.00000
     69      -1.0924      2.00000
     70      -1.0515      2.00000
     71      -1.0007      2.00000
     72      -0.8912      2.00000
     73       2.9364      2.00000
     74       3.0341      2.00000
     75       3.1262      2.00000
     76       3.1715      2.00000
     77       3.2172      2.00000
     78       3.3313      2.00000
     79       4.6130      0.00000
     80       4.6824      0.00000
     81       4.7668      0.00000
     82       4.8618      0.00000
     83       4.9269      0.00000
     84       5.0142      0.00000
     85       5.0298      0.00000
     86       5.0974      0.00000
     87       5.1356      0.00000
     88       5.1415      0.00000
     89       5.2080      0.00000
     90       5.3030      0.00000
     91       5.8985      0.00000
     92       6.0156      0.00000
     93       6.0432      0.00000
     94       6.1932      0.00000
     95       6.2542      0.00000
     96       6.3600      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
 65.813  69.435  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.435  73.261  -0.000   0.085   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.005   0.000  -0.000  22.664   0.000  -0.000
  0.081   0.085   0.000  17.005  -0.000   0.000  22.664  -0.000
  0.000   0.000  -0.000  -0.000  17.005  -0.000  -0.000  22.664
 -0.000  -0.000  22.664   0.000  -0.000  30.214   0.000  -0.000
  0.109   0.115   0.000  22.664  -0.000   0.000  30.214  -0.000
  0.000   0.000  -0.000  -0.000  22.664  -0.000  -0.000  30.214
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.857   0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.252   0.000   2.910  -0.000  -0.000  -0.943   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   4.247  -0.000   0.000  -1.267   0.000  -0.000  -0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145   0.000  -0.000   0.488   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.857  -0.943  -0.000  -1.267   0.000   0.000   0.489   0.000   0.000  -0.000  -0.072  -0.000   0.000
  0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.488   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000   0.000   0.171  -0.000   0.000  -0.045   0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.441
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.600   9.645
--------------------------------------------------
tot         30.557  70.073  10.536 111.167
 
    CHARGE:  cpu time    0.7062: real time    0.7075
    FORLOC:  cpu time    0.0114: real time    0.0115
    FORNL :  cpu time    6.5720: real time    6.5842
    STRESS:  cpu time   13.4967: real time   13.5178
    FORCOR:  cpu time    0.0712: real time    0.0713
    FORHAR:  cpu time    0.0224: real time    0.0224
    MIXING:  cpu time    0.0044: real time    0.0044
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         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)   -5.10766

 E6    (eV) :    -2.0054
 E8    (eV) :    -3.1023
 % E8        : 60.74
    FORVDW:  cpu time    0.0510: real time    0.0517

  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  206436.34094206436.34094************    -0.00000     0.00000    -0.00000
  Hartree209088.97720209088.97720************     0.00000    -0.00000     0.00000
  E(xc)    -663.64834  -663.64834  -665.31425    -0.00000     0.00000    -0.00000
  Local  ************************418495.01253    -0.00013     0.00000    -0.00000
  n-local  1360.35792  1369.23209  1381.55385   -25.96359     0.19879    -0.02329
  augment  -408.19404  -408.19387  -408.96243     0.00014    -0.00000     0.00000
  Kinetic  2334.34442  2385.00816  2319.80651   -73.44051    -0.57009    -1.94890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65088    -4.65088    -4.24344    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.17573    42.17573    45.87427     0.00000     0.00000    -0.00000
  in kB      75.78964    75.78964    82.43590     0.00000     0.00000    -0.00000
  external pressure =       78.01 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
 -----------------------------------------------------------------------------------------------
   0.127E-06 -.645E-07 0.379E+04   0.757E-07 -.422E-07 -.380E+04   -.694E-17 0.710E-17 0.816E+00   0.120E-07 -.692E-08 -.536E-01
   0.975E-07 -.141E-07 0.248E+04   0.794E-07 -.443E-07 -.247E+04   -.694E-17 -.237E-18 -.117E+01   0.929E-08 -.536E-08 0.466E-01
   -.750E-06 0.402E-06 0.229E+04   -.151E-06 0.889E-07 -.229E+04   0.434E-18 0.239E-17 0.110E+01   0.103E-07 -.597E-08 -.480E-01
   -.740E-06 0.432E-06 0.967E+03   -.154E-06 0.904E-07 -.964E+03   0.694E-17 -.280E-16 -.114E+01   0.111E-07 -.641E-08 0.491E-01
   0.899E-06 -.587E-06 0.783E+03   0.818E-07 -.458E-07 -.785E+03   0.000E+00 0.130E-17 0.108E+01   0.106E-07 -.609E-08 -.506E-01
   0.937E-06 -.563E-06 -.537E+03   0.795E-07 -.443E-07 0.540E+03   -.139E-16 -.234E-18 -.115E+01   0.111E-07 -.639E-08 0.497E-01
   0.299E-07 -.918E-07 -.720E+03   0.737E-07 -.411E-07 0.717E+03   -.325E-18 0.201E-17 0.108E+01   0.111E-07 -.640E-08 -.537E-01
   0.950E-07 -.778E-07 -.204E+04   0.792E-07 -.442E-07 0.204E+04   0.208E-16 -.280E-16 -.114E+01   0.111E-07 -.642E-08 0.500E-01
   -.762E-06 0.382E-06 -.222E+04   -.151E-06 0.886E-07 0.222E+04   0.108E-17 0.109E-17 0.108E+01   0.108E-07 -.622E-08 -.532E-01
   -.725E-06 0.420E-06 -.354E+04   -.148E-06 0.872E-07 0.354E+04   0.000E+00 -.709E-17 -.735E+00   0.158E-07 -.914E-08 0.654E-01
   0.931E-06 -.591E-06 0.357E+02   0.765E-07 -.426E-07 -.385E+02   0.000E+00 -.679E-17 0.750E+00   0.153E-07 -.884E-08 -.589E-01
   0.944E-06 -.563E-06 -.128E+04   0.757E-07 -.422E-07 0.128E+04   0.104E-16 -.710E-17 -.808E+00   0.161E-07 -.930E-08 0.580E-01
   -.285E-05 0.161E-05 0.538E+04   -.152E-06 0.849E-07 -.538E+04   0.694E-17 0.598E-21 0.295E-02   -.210E-07 0.121E-07 -.129E-01
   0.285E-05 -.167E-05 0.279E+04   0.297E-06 -.175E-06 -.279E+04   -.347E-17 0.139E-16 -.311E-01   -.192E-07 0.111E-07 0.146E-02
   -.570E-07 0.164E-07 0.211E+03   -.153E-06 0.852E-07 -.211E+03   -.104E-16 0.139E-16 -.256E-01   -.201E-07 0.116E-07 0.133E-02
   -.285E-05 0.163E-05 -.237E+04   -.153E-06 0.855E-07 0.237E+04   0.000E+00 -.139E-16 -.281E-01   -.157E-07 0.906E-08 -.641E-03
   0.290E-05 -.165E-05 -.494E+04   0.297E-06 -.174E-06 0.494E+04   0.347E-17 0.693E-17 -.340E-01   -.126E-07 0.726E-08 0.191E-01
   -.175E-07 0.784E-08 -.107E+04   -.152E-06 0.849E-07 0.107E+04   0.347E-17 -.139E-16 0.884E-02   -.242E-07 0.140E-07 -.130E-02
 -----------------------------------------------------------------------------------------------
   0.106E-05 -.964E-06 0.297E+00   0.730E-13 -.272E-12 -.159E-11   0.116E-16 -.566E-16 -.333E+00   0.318E-07 -.184E-07 0.783E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.942683
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751839
      1.76964      1.02170     12.02179        -0.000000     -0.000000     -1.718775
      1.76964      1.02170     15.67418         0.000000      0.000000      1.750474
     -0.00000      2.04340     18.93305        -0.000000     -0.000000     -1.740529
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.736769
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.742536
      0.00000      0.00000     29.50328         0.000000      0.000000      1.746406
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.765043
      1.76964      1.02170     36.41728         0.000000      0.000000      2.018175
     -0.00000      2.04340     56.66285        -0.000000     -0.000000     -2.039723
     -0.00000      2.04340     60.32253         0.000000      0.000000      1.969325
      1.76964      1.02170      6.96105         0.000000     -0.000000     -0.041150
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.002546
      0.00000      0.00000     20.76013         0.000000      0.000000      0.000234
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.007771
     -0.00000      2.04340     34.59107        -0.000000     -0.000000     -0.040765
      0.00000      0.00000     58.49002         0.000000      0.000000      0.063206
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.028136


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54522826 eV

  energy  without entropy=     -107.54522826  energy(sigma->0) =     -107.54522826
 


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


    POTLOK:  cpu time    0.2440: real time    0.2442


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


     LOOP+:  cpu time  686.4243: real time  687.8438
    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   4.441
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.600   9.645
--------------------------------------------------
tot         30.557  70.073  10.536 111.167
 

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

   base      :      30000. kBytes
   nonlr-proj:       4673. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      696.971
                            User time (sec):      669.326
                          System time (sec):       27.645
                         Elapsed time (sec):      698.919
  
                   Maximum memory used (kb):      236896.
                   Average memory used (kb):           0.
  
                          Minor page faults:        85130
                          Major page faults:            0
                 Voluntary context switches:          756
