 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  00:52:23
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.195     5.470    0.12E-04    0.19E-05    0.78E-08
   0      9    10.195     5.281    0.47E-04    0.29E-04    0.60E-07
   1      9    10.195     3.359    0.37E-04    0.30E-04    0.58E-07
   1      9    10.195     5.307    0.22E-03    0.98E-04    0.21E-06
   2      9    10.195     9.057    0.12E-03    0.41E-04    0.13E-06
   2      9    10.195     6.147    0.11E-03    0.44E-04    0.12E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_sv 10Jan2008 GW suitable   :
 energy of atom  2       EATOM=-1349.7602
 kinetic energy error for atom=    0.0157 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_d5              
  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  0.543-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.588-  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  0.566-  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_d5              

 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  0.54342753
   0.33333333  0.66666667  0.58795602
   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  0.56565929
 
 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 44.66285025
  -0.00000000  2.04339972 48.32252757
   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 46.49001938
 


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


 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   :       9908.26 KBytes
  max/ min on nodes  :       2516.73       2433.52


 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   113003. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4674. 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         1298
 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    0.0019: real time    0.0019


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


    POTLOK:  cpu time    0.1062: real time    0.1063
    SETDIJ:  cpu time    0.2044: real time    0.2046
     EDDAV:  cpu time   26.7794: real time   26.8321
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   27.0918: real time   27.1450

 eigenvalue-minimisations  :  8496
 total energy-change (2. order) : 0.1250571E+04  (-0.6594956E+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  =    276721.61740342
  -Hartree energ DENC   =   -287216.63118235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68948116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00916623
  eigenvalues    EBANDS =      -849.92714016
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1250.57071792 eV

  energy without entropy =     1250.57988415  energy(sigma->0) =     1250.57530103


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




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


     EDDAV:  cpu time   28.0759: real time   28.1315
       DOS:  cpu time    0.0017: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   28.0776: real time   28.1332

 eigenvalue-minimisations  :  9176
 total energy-change (2. order) :-0.1246292E+04  (-0.1216275E+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  =    276721.61740342
  -Hartree energ DENC   =   -287216.63118235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68948116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00273488
  eigenvalues    EBANDS =     -2096.22535228
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.27893714 eV

  energy without entropy =        4.28167203  energy(sigma->0) =        4.28030458


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




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


     EDDAV:  cpu time   26.4927: real time   26.5455
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.4935: real time   26.5463

 eigenvalue-minimisations  :  8480
 total energy-change (2. order) :-0.1074047E+03  (-0.1064436E+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  =    276721.61740342
  -Hartree energ DENC   =   -287216.63118235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68948116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.63278314
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.12575883 eV

  energy without entropy =     -103.12575883  energy(sigma->0) =     -103.12575883


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




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


     EDDAV:  cpu time   28.9991: real time   29.0572
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   29.0001: real time   29.0582

 eigenvalue-minimisations  :  9480
 total energy-change (2. order) :-0.4234161E+01  (-0.4214974E+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  =    276721.61740342
  -Hartree energ DENC   =   -287216.63118235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68948116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.86694384
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35991953 eV

  energy without entropy =     -107.35991953  energy(sigma->0) =     -107.35991953


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




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


     EDDAV:  cpu time   30.2442: real time   30.3054
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7262: real time    0.7275
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   30.9749: real time   31.0375

 eigenvalue-minimisations  :  9992
 total energy-change (2. order) :-0.1284736E+00  (-0.1282556E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.8331978 magnetization 

 Broyden mixing:
  rms(total) = 0.23306E+01    rms(broyden)= 0.23306E+01
  rms(prec ) = 0.23346E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287216.63118235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68948116
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.99541745
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48839314 eV

  energy without entropy =     -107.48839314  energy(sigma->0) =     -107.48839314


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




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


    POTLOK:  cpu time    0.0922: real time    0.0924
    SETDIJ:  cpu time    0.2306: real time    0.2310
     EDDAV:  cpu time   25.7797: real time   25.8283
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.7380: real time    0.7391
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   26.8445: real time   26.8948

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) : 0.1858819E+01  (-0.1141150E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.7745102 magnetization 

 Broyden mixing:
  rms(total) = 0.18669E+01    rms(broyden)= 0.18669E+01
  rms(prec ) = 0.18700E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4125
  4.4125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287252.83867849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33142066
  PAW double counting   =      9722.88607823    -9266.80191632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.53338084
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62957367 eV

  energy without entropy =     -105.62957367  energy(sigma->0) =     -105.62957367


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




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


    POTLOK:  cpu time    0.0916: real time    0.0918
    SETDIJ:  cpu time    0.2308: real time    0.2311
     EDDAV:  cpu time   25.2052: real time   25.2520
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7598: real time    0.7610
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   26.2934: real time   26.3418

 eigenvalue-minimisations  :  8144
 total energy-change (2. order) : 0.2918826E+01  (-0.1170270E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4597218 magnetization 

 Broyden mixing:
  rms(total) = 0.72027E+00    rms(broyden)= 0.72027E+00
  rms(prec ) = 0.72183E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9636
  1.3613  6.5659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287338.44264976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07183316
  PAW double counting   =     10747.68618337   -10295.52265302
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2074.83036448
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71074776 eV

  energy without entropy =     -102.71074764  energy(sigma->0) =     -102.71074770


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




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


    POTLOK:  cpu time    0.1101: real time    0.1104
    SETDIJ:  cpu time    0.2309: real time    0.2312
     EDDAV:  cpu time   26.5223: real time   26.5733
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7284: real time    0.7297
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   27.5972: real time   27.6501

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) : 0.3295081E-01  (-0.3314750E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2170846 magnetization 

 Broyden mixing:
  rms(total) = 0.49048E+00    rms(broyden)= 0.49048E+00
  rms(prec ) = 0.49181E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5256
  8.1404  1.2182  1.2182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287321.50970473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.48900588
  PAW double counting   =     11410.39078138   -10960.06152371
  entropy T*S    EENTRO =        -0.00001246
  eigenvalues    EBANDS =     -2089.31324639
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67779695 eV

  energy without entropy =     -102.67778448  energy(sigma->0) =     -102.67779071


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




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


    POTLOK:  cpu time    0.0952: real time    0.0954
    SETDIJ:  cpu time    0.2236: real time    0.2239
     EDDAV:  cpu time   29.1038: real time   29.1605
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7715: real time    0.7728
    MIXING:  cpu time    0.0061: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   30.2017: real time   30.2603

 eigenvalue-minimisations  :  9768
 total energy-change (2. order) :-0.1521621E+00  (-0.4727259E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0877672 magnetization 

 Broyden mixing:
  rms(total) = 0.36043E+00    rms(broyden)= 0.36043E+00
  rms(prec ) = 0.36228E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4493
  9.1124  1.0493  1.8177  1.8177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287314.38061026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32646084
  PAW double counting   =     11853.79369830   -11404.14721876
  entropy T*S    EENTRO =        -0.00001182
  eigenvalues    EBANDS =     -2095.74918046
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.82995906 eV

  energy without entropy =     -102.82994725  energy(sigma->0) =     -102.82995315


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




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


    POTLOK:  cpu time    0.1162: real time    0.1163
    SETDIJ:  cpu time    0.2261: real time    0.2264
     EDDAV:  cpu time   25.2097: real time   25.2575
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7369: real time    0.7381
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   26.2943: real time   26.3438

 eigenvalue-minimisations  :  8248
 total energy-change (2. order) : 0.1735369E+00  (-0.1482302E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1234466 magnetization 

 Broyden mixing:
  rms(total) = 0.24796E+00    rms(broyden)= 0.24796E+00
  rms(prec ) = 0.24938E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6897
  9.8781  4.5825  2.0100  0.9890  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287302.71223572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56330458
  PAW double counting   =     12187.07381592   -11736.95158150
  entropy T*S    EENTRO =        -0.00000072
  eigenvalues    EBANDS =     -2107.95662781
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65642216 eV

  energy without entropy =     -102.65642144  energy(sigma->0) =     -102.65642180


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




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


    POTLOK:  cpu time    0.0933: real time    0.0935
    SETDIJ:  cpu time    0.2213: real time    0.2216
     EDDAV:  cpu time   24.6311: real time   24.6788
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7114: real time    0.7126
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   25.6623: real time   25.7118

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) : 0.2235448E+00  (-0.8812227E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3254605 magnetization 

 Broyden mixing:
  rms(total) = 0.14950E+00    rms(broyden)= 0.14950E+00
  rms(prec ) = 0.14954E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1243
  9.8870  4.5726  2.0754  0.9777  0.9777  0.2550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287295.28905887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19588210
  PAW double counting   =     12482.52416520   -12030.88819587
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.30257301
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43287736 eV

  energy without entropy =     -102.43287736  energy(sigma->0) =     -102.43287736


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




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


    POTLOK:  cpu time    0.0937: real time    0.0940
    SETDIJ:  cpu time    0.2148: real time    0.2150
     EDDAV:  cpu time   26.6772: real time   26.7314
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7291: real time    0.7303
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   27.7202: real time   27.7761

 eigenvalue-minimisations  :  8920
 total energy-change (2. order) :-0.9469993E-02  (-0.9187984E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3386445 magnetization 

 Broyden mixing:
  rms(total) = 0.49174E-01    rms(broyden)= 0.49173E-01
  rms(prec ) = 0.49432E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7123
  9.3614  4.7012  1.9851  0.9488  0.9488  0.5204  0.5204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287296.43350951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20769874
  PAW double counting   =     12489.12468091   -12037.47274179
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.19537880
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44234736 eV

  energy without entropy =     -102.44234735  energy(sigma->0) =     -102.44234735


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




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


    POTLOK:  cpu time    0.0969: real time    0.0971
    SETDIJ:  cpu time    0.2151: real time    0.2154
     EDDAV:  cpu time   25.9050: real time   25.9570
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7342: real time    0.7354
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   26.9567: real time   27.0105

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) : 0.4169493E-02  (-0.9240908E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3374983 magnetization 

 Broyden mixing:
  rms(total) = 0.69472E-01    rms(broyden)= 0.69472E-01
  rms(prec ) = 0.69511E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6715
  9.3877  4.3392  2.4129  1.5133  1.5133  0.9167  0.9167  0.3720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287292.97316064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19367908
  PAW double counting   =     12422.18629463   -11970.51649530
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.65539872
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43817787 eV

  energy without entropy =     -102.43817786  energy(sigma->0) =     -102.43817786


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




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


    POTLOK:  cpu time    0.0966: real time    0.0968
    SETDIJ:  cpu time    0.2165: real time    0.2168
     EDDAV:  cpu time   25.8679: real time   25.9194
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7063: real time    0.7076
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   26.8934: real time   26.9466

 eigenvalue-minimisations  :  8624
 total energy-change (2. order) :-0.1392187E-03  (-0.2663235E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3243503 magnetization 

 Broyden mixing:
  rms(total) = 0.46069E-01    rms(broyden)= 0.46069E-01
  rms(prec ) = 0.46117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0118
 10.0957  6.1678  4.3776  1.5733  1.5733  1.1285  0.9147  0.8932  0.3823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.91537662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18641359
  PAW double counting   =     12419.68062681   -11968.06520855
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.65167540
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43831708 eV

  energy without entropy =     -102.43831707  energy(sigma->0) =     -102.43831708


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




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


    POTLOK:  cpu time    0.0945: real time    0.0947
    SETDIJ:  cpu time    0.2156: real time    0.2159
     EDDAV:  cpu time   25.0384: real time   25.0879
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.9077: real time    0.9092
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   26.2621: real time   26.3136

 eigenvalue-minimisations  :  8208
 total energy-change (2. order) : 0.7539020E-03  (-0.6857400E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3255983 magnetization 

 Broyden mixing:
  rms(total) = 0.36207E-01    rms(broyden)= 0.36207E-01
  rms(prec ) = 0.36217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0274
  9.9115  7.8249  4.7715  1.8672  1.3352  1.3352  1.0743  0.8870  0.8870  0.3806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.90418348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25703158
  PAW double counting   =     12456.52846721   -12004.82317640
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.82260518
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43756318 eV

  energy without entropy =     -102.43756318  energy(sigma->0) =     -102.43756318


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




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


    POTLOK:  cpu time    0.0950: real time    0.0951
    SETDIJ:  cpu time    0.2156: real time    0.2159
     EDDAV:  cpu time   26.9498: real time   27.0029
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7335: real time    0.7349
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   28.0000: real time   28.0549

 eigenvalue-minimisations  :  9048
 total energy-change (2. order) :-0.1412598E-03  (-0.1240240E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3161220 magnetization 

 Broyden mixing:
  rms(total) = 0.33676E-01    rms(broyden)= 0.33676E-01
  rms(prec ) = 0.33695E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7856
  9.9546  7.7874  4.8238  1.8566  1.3281  1.3281  1.1216  0.8904  0.8904  0.3802
  0.2805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287294.08512356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24941641
  PAW double counting   =     12442.18281210   -11990.51134272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.60036976
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43770444 eV

  energy without entropy =     -102.43770444  energy(sigma->0) =     -102.43770444


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




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


    POTLOK:  cpu time    0.0978: real time    0.0981
    SETDIJ:  cpu time    0.2169: real time    0.2171
     EDDAV:  cpu time   26.4116: real time   26.4644
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7302: real time    0.7314
    MIXING:  cpu time    0.0054: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   27.4630: real time   27.5175

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) : 0.2063813E-05  (-0.9030789E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3150593 magnetization 

 Broyden mixing:
  rms(total) = 0.33914E-01    rms(broyden)= 0.33914E-01
  rms(prec ) = 0.33932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6096
  9.9032  7.7813  4.7990  1.8925  1.3454  1.3454  1.0876  0.8885  0.8885  0.3806
  0.5014  0.5014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287294.12483203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24795467
  PAW double counting   =     12443.21442036   -11991.54749244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.55465603
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43770238 eV

  energy without entropy =     -102.43770237  energy(sigma->0) =     -102.43770238


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




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


    POTLOK:  cpu time    0.0956: real time    0.0957
    SETDIJ:  cpu time    0.2160: real time    0.2163
     EDDAV:  cpu time   24.1383: real time   24.1873
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7027: real time    0.7039
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   25.1593: real time   25.2100

 eigenvalue-minimisations  :  7808
 total energy-change (2. order) : 0.1398017E-04  (-0.1498104E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3155530 magnetization 

 Broyden mixing:
  rms(total) = 0.34541E-01    rms(broyden)= 0.34541E-01
  rms(prec ) = 0.34559E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9319
  9.8085  8.9979  5.2151  3.9223  2.0392  2.0392  1.1420  1.1420  1.0582  0.8819
  0.8819  0.3808  0.6051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.95199234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24807425
  PAW double counting   =     12443.80110405   -11992.13205255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.72972490
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43768840 eV

  energy without entropy =     -102.43768839  energy(sigma->0) =     -102.43768840


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




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


    POTLOK:  cpu time    0.0967: real time    0.0969
    SETDIJ:  cpu time    0.2162: real time    0.2165
     EDDAV:  cpu time   25.0454: real time   25.0938
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7239: real time    0.7252
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   26.0893: real time   26.1395

 eigenvalue-minimisations  :  8208
 total energy-change (2. order) : 0.2069247E-03  (-0.4392403E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3197064 magnetization 

 Broyden mixing:
  rms(total) = 0.23386E-01    rms(broyden)= 0.23386E-01
  rms(prec ) = 0.23391E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8276
  9.8181  9.1640  5.2317  4.0145  2.3631  2.0080  1.1658  1.1658  1.0910  0.9072
  0.9072  0.3808  0.6845  0.6845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.64112290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24985983
  PAW double counting   =     12460.83781558   -12009.17175493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.03918214
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43748147 eV

  energy without entropy =     -102.43748147  energy(sigma->0) =     -102.43748147


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




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


    POTLOK:  cpu time    0.0962: real time    0.0964
    SETDIJ:  cpu time    0.2170: real time    0.2173
     EDDAV:  cpu time   24.2605: real time   24.3085
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7340: real time    0.7352
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   25.3146: real time   25.3642

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) :-0.1941857E-05  (-0.1147826E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3216860 magnetization 

 Broyden mixing:
  rms(total) = 0.23868E-01    rms(broyden)= 0.23868E-01
  rms(prec ) = 0.23872E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6800
 10.2350  8.5883  5.4213  4.1167  2.0965  2.0965  1.1470  1.1470  1.1503  0.9246
  0.9246  0.7248  0.7248  0.3808  0.5218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.53113900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25082100
  PAW double counting   =     12463.33525212   -12011.66782966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.15149096
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43748341 eV

  energy without entropy =     -102.43748341  energy(sigma->0) =     -102.43748341


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




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


    POTLOK:  cpu time    0.0966: real time    0.0968
    SETDIJ:  cpu time    0.2156: real time    0.2158
     EDDAV:  cpu time   24.6725: real time   24.7183
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6793: real time    0.6804
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   25.6715: real time   25.7188

 eigenvalue-minimisations  :  7960
 total energy-change (2. order) : 0.6003846E-05  (-0.7425555E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3219814 magnetization 

 Broyden mixing:
  rms(total) = 0.22192E-01    rms(broyden)= 0.22192E-01
  rms(prec ) = 0.22195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5875
 10.2170  8.3247  5.7282  4.3647  1.9565  1.9565  1.0395  1.0395  1.2161  1.0407
  1.0407  0.8893  0.8893  0.3808  0.6580  0.6580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.60309527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25117627
  PAW double counting   =     12465.45657360   -12013.78910027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.07993483
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43747741 eV

  energy without entropy =     -102.43747741  energy(sigma->0) =     -102.43747741


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




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


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.2163: real time    0.2165
     EDDAV:  cpu time   21.0873: real time   21.1266
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7186: real time    0.7196
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   22.1256: real time   22.1665

 eigenvalue-minimisations  :  6544
 total energy-change (2. order) : 0.3220655E-05  (-0.2438326E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3223790 magnetization 

 Broyden mixing:
  rms(total) = 0.21806E-01    rms(broyden)= 0.21806E-01
  rms(prec ) = 0.21809E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7925
 10.2819  8.6607  6.7837  4.7069  3.0709  3.0709  1.7959  1.3029  1.3029  0.3808
  1.0779  0.9286  0.9286  0.9157  0.9157  0.6738  0.6738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.59178165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25087595
  PAW double counting   =     12466.57473947   -12014.90685757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.09135348
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43747419 eV

  energy without entropy =     -102.43747419  energy(sigma->0) =     -102.43747419


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




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


    POTLOK:  cpu time    0.0958: real time    0.0960
    SETDIJ:  cpu time    0.2382: real time    0.2383
     EDDAV:  cpu time   23.6554: real time   23.6985
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.7241: real time    0.7253
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   24.7207: real time   24.7653

 eigenvalue-minimisations  :  7640
 total energy-change (2. order) : 0.1375736E-04  (-0.7768421E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3226147 magnetization 

 Broyden mixing:
  rms(total) = 0.18176E-01    rms(broyden)= 0.18176E-01
  rms(prec ) = 0.18178E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7478
 10.4096  9.0298  6.8726  4.8625  3.2740  3.2740  1.7057  1.4040  1.2182  1.2182
  0.3808  0.9953  0.9953  0.9204  0.7899  0.7899  0.6602  0.6602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.78634763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25027408
  PAW double counting   =     12469.56829586   -12017.90063545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.89595039
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43746043 eV

  energy without entropy =     -102.43746043  energy(sigma->0) =     -102.43746043


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




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


    POTLOK:  cpu time    0.0977: real time    0.0978
    SETDIJ:  cpu time    0.2159: real time    0.2161
     EDDAV:  cpu time   22.9313: real time   22.9743
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7001: real time    0.7014
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   23.9524: real time   23.9969

 eigenvalue-minimisations  :  7384
 total energy-change (2. order) : 0.1655222E-05  (-0.4640481E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3227317 magnetization 

 Broyden mixing:
  rms(total) = 0.17118E-01    rms(broyden)= 0.17118E-01
  rms(prec ) = 0.17121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6136
 10.4304  8.9818  6.4997  4.8285  3.2859  3.2859  1.5970  1.5970  1.1693  1.1693
  0.9745  0.9745  0.9269  0.8465  0.8465  0.3808  0.6560  0.6560  0.5522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.79715969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25025817
  PAW double counting   =     12470.58333149   -12018.91530830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.88548354
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43745878 eV

  energy without entropy =     -102.43745877  energy(sigma->0) =     -102.43745878


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




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


    POTLOK:  cpu time    0.0950: real time    0.0953
    SETDIJ:  cpu time    0.2159: real time    0.2162
     EDDAV:  cpu time   16.7554: real time   16.7882
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   17.0674: real time   17.1007

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) :-0.5202128E-07  (-0.2776022E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3227317 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    276721.61740342
  -Hartree energ DENC   =   -287293.79326298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25042848
  PAW double counting   =     12470.62570118   -12018.95753040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.88969819
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43745883 eV

  energy without entropy =     -102.43745883  energy(sigma->0) =     -102.43745883


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8739       2 -94.8982       3 -94.8165       4 -94.7971       5 -94.7212
       6 -94.7041       7 -94.6293       8 -94.6131       9 -94.5373      10 -94.5064
      11 -94.5604      12 -94.5561      13 -68.1641      14 -68.0557      15 -67.9655
      16 -67.8732      17 -67.7853      18 -67.8513
 
 
 
 E-fermi :   3.4921     XC(G=0):  -5.5661     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4918      2.00000
      2     -59.3855      2.00000
      3     -59.2949      2.00000
      4     -59.2028      2.00000
      5     -59.1787      2.00000
      6     -59.1147      2.00000
      7     -28.4196      2.00000
      8     -28.3174      2.00000
      9     -28.2262      2.00000
     10     -28.1343      2.00000
     11     -28.1034      2.00000
     12     -28.0955      2.00000
     13     -28.0955      2.00000
     14     -28.0435      2.00000
     15     -27.9922      2.00000
     16     -27.9922      2.00000
     17     -27.9010      2.00000
     18     -27.9010      2.00000
     19     -27.8091      2.00000
     20     -27.8091      2.00000
     21     -27.7828      2.00000
     22     -27.7828      2.00000
     23     -27.7216      2.00000
     24     -27.7216      2.00000
     25     -13.3636      2.00000
     26     -13.2344      2.00000
     27     -13.1379      2.00000
     28     -13.0352      2.00000
     29     -12.9390      2.00000
     30     -12.8838      2.00000
     31     -12.5115      2.00000
     32     -12.3482      2.00000
     33     -12.2255      2.00000
     34     -12.1058      2.00000
     35     -12.0701      2.00000
     36     -11.9561      2.00000
     37      -5.0533      2.00000
     38      -4.8052      2.00000
     39      -4.5007      2.00000
     40      -4.2003      2.00000
     41      -4.1366      2.00000
     42      -3.7741      2.00000
     43      -2.3826      2.00000
     44      -1.8850      2.00000
     45      -1.3220      2.00000
     46      -1.3052      2.00000
     47      -0.7247      2.00000
     48      -0.2390      2.00000
     49      -0.1093      2.00000
     50      -0.1093      2.00000
     51      -0.0315      2.00000
     52      -0.0315      2.00000
     53       0.0616      2.00000
     54       0.0616      2.00000
     55       0.1522      2.00000
     56       0.1522      2.00000
     57       0.2316      2.00000
     58       0.2316      2.00000
     59       0.2581      2.00000
     60       0.2581      2.00000
     61       0.4582      2.00000
     62       0.4582      2.00000
     63       0.5412      2.00000
     64       0.5412      2.00000
     65       0.6335      2.00000
     66       0.6335      2.00000
     67       0.7263      2.00000
     68       0.7263      2.00000
     69       0.8040      2.00000
     70       0.8040      2.00000
     71       0.8374      2.00000
     72       0.8374      2.00000
     73       1.9855      2.00000
     74       2.2732      2.00000
     75       2.4349      2.00000
     76       2.5570      2.00000
     77       2.8034      2.00000
     78       3.0059      2.00000
     79       4.8038      0.00000
     80       4.8038      0.00000
     81       4.9048      0.00000
     82       4.9048      0.00000
     83       4.9224      0.00000
     84       4.9225      0.00000
     85       4.9966      0.00000
     86       4.9968      0.00000
     87       5.0324      0.00000
     88       5.0329      0.00000
     89       5.0913      0.00000
     90       5.0918      0.00000
     91       5.1263      0.00000
     92       5.1309      0.00000
     93       5.1804      0.00000
     94       5.1953      0.00000
     95       5.2267      0.00000
     96       5.2343      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4915      2.00000
      2     -59.3852      2.00000
      3     -59.2946      2.00000
      4     -59.2025      2.00000
      5     -59.1784      2.00000
      6     -59.1144      2.00000
      7     -28.4176      2.00000
      8     -28.3153      2.00000
      9     -28.2241      2.00000
     10     -28.1323      2.00000
     11     -28.1038      2.00000
     12     -28.1014      2.00000
     13     -28.0974      2.00000
     14     -28.0415      2.00000
     15     -28.0005      2.00000
     16     -27.9941      2.00000
     17     -27.9092      2.00000
     18     -27.9029      2.00000
     19     -27.8174      2.00000
     20     -27.8110      2.00000
     21     -27.7910      2.00000
     22     -27.7846      2.00000
     23     -27.7299      2.00000
     24     -27.7235      2.00000
     25     -13.3242      2.00000
     26     -13.1952      2.00000
     27     -13.0989      2.00000
     28     -12.9963      2.00000
     29     -12.8998      2.00000
     30     -12.8450      2.00000
     31     -12.4875      2.00000
     32     -12.3251      2.00000
     33     -12.2033      2.00000
     34     -12.0844      2.00000
     35     -12.0481      2.00000
     36     -11.9354      2.00000
     37      -5.0039      2.00000
     38      -4.7570      2.00000
     39      -4.4543      2.00000
     40      -4.1515      2.00000
     41      -4.0914      2.00000
     42      -3.7284      2.00000
     43      -2.3834      2.00000
     44      -1.8886      2.00000
     45      -1.3342      2.00000
     46      -1.3167      2.00000
     47      -0.7505      2.00000
     48      -0.3275      2.00000
     49      -0.2862      2.00000
     50      -0.2453      2.00000
     51      -0.1541      2.00000
     52      -0.1097      2.00000
     53      -0.0633      2.00000
     54      -0.0292      2.00000
     55       0.0173      2.00000
     56       0.0446      2.00000
     57       0.0627      2.00000
     58       0.1535      2.00000
     59       0.2347      2.00000
     60       0.2611      2.00000
     61       0.2962      2.00000
     62       0.3755      2.00000
     63       0.3840      2.00000
     64       0.4611      2.00000
     65       0.4757      2.00000
     66       0.5532      2.00000
     67       0.5682      2.00000
     68       0.6430      2.00000
     69       0.6465      2.00000
     70       0.6799      2.00000
     71       0.7225      2.00000
     72       0.7579      2.00000
     73       2.0120      2.00000
     74       2.2895      2.00000
     75       2.4556      2.00000
     76       2.5553      2.00000
     77       2.7845      2.00000
     78       2.9785      2.00000
     79       4.6832      0.00000
     80       4.7905      0.00000
     81       4.8083      0.00000
     82       4.8890      0.00000
     83       4.8982      0.00000
     84       4.9082      0.00000
     85       4.9698      0.00000
     86       4.9892      0.00000
     87       4.9896      0.00000
     88       5.0014      0.00000
     89       5.0160      0.00000
     90       5.0619      0.00000
     91       5.0870      0.00000
     92       5.0913      0.00000
     93       5.1192      0.00000
     94       5.1689      0.00000
     95       5.1849      0.00000
     96       5.2239      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4907      2.00000
      2     -59.3844      2.00000
      3     -59.2938      2.00000
      4     -59.2016      2.00000
      5     -59.1775      2.00000
      6     -59.1135      2.00000
      7     -28.4116      2.00000
      8     -28.3093      2.00000
      9     -28.2181      2.00000
     10     -28.1270      2.00000
     11     -28.1263      2.00000
     12     -28.1025      2.00000
     13     -28.0954      2.00000
     14     -28.0355      2.00000
     15     -28.0238      2.00000
     16     -27.9992      2.00000
     17     -27.9326      2.00000
     18     -27.9080      2.00000
     19     -27.8407      2.00000
     20     -27.8161      2.00000
     21     -27.8142      2.00000
     22     -27.7897      2.00000
     23     -27.7532      2.00000
     24     -27.7287      2.00000
     25     -13.2083      2.00000
     26     -13.0799      2.00000
     27     -12.9840      2.00000
     28     -12.8821      2.00000
     29     -12.7846      2.00000
     30     -12.7312      2.00000
     31     -12.4167      2.00000
     32     -12.2570      2.00000
     33     -12.1382      2.00000
     34     -12.0213      2.00000
     35     -11.9835      2.00000
     36     -11.8746      2.00000
     37      -4.8593      2.00000
     38      -4.6163      2.00000
     39      -4.3194      2.00000
     40      -4.0091      2.00000
     41      -3.9605      2.00000
     42      -3.5966      2.00000
     43      -2.3897      2.00000
     44      -1.9054      2.00000
     45      -1.3784      2.00000
     46      -1.3630      2.00000
     47      -0.8922      2.00000
     48      -0.8488      2.00000
     49      -0.7951      2.00000
     50      -0.7071      2.00000
     51      -0.6141      2.00000
     52      -0.5323      2.00000
     53      -0.5039      2.00000
     54      -0.4689      2.00000
     55      -0.1204      2.00000
     56      -0.1180      2.00000
     57      -0.0289      2.00000
     58      -0.0161      2.00000
     59       0.0575      2.00000
     60       0.0775      2.00000
     61       0.1431      2.00000
     62       0.1663      2.00000
     63       0.1686      2.00000
     64       0.2176      2.00000
     65       0.2394      2.00000
     66       0.2458      2.00000
     67       0.2670      2.00000
     68       0.2679      2.00000
     69       0.3469      2.00000
     70       0.4387      2.00000
     71       0.5063      2.00000
     72       0.5470      2.00000
     73       2.0706      2.00000
     74       2.3148      2.00000
     75       2.4897      2.00000
     76       2.5219      2.00000
     77       2.6947      2.00000
     78       2.8618      2.00000
     79       4.3617      0.00000
     80       4.5365      0.00000
     81       4.6180      0.00000
     82       4.6501      0.00000
     83       4.7341      0.00000
     84       4.7678      0.00000
     85       4.8611      0.00000
     86       4.8837      0.00000
     87       4.8950      0.00000
     88       4.9783      0.00000
     89       5.0038      0.00000
     90       5.0760      0.00000
     91       5.0949      0.00000
     92       5.1398      0.00000
     93       5.1429      0.00000
     94       5.1837      0.00000
     95       5.2164      0.00000
     96       5.2525      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4894      2.00000
      2     -59.3830      2.00000
      3     -59.2924      2.00000
      4     -59.2003      2.00000
      5     -59.1762      2.00000
      6     -59.1122      2.00000
      7     -28.4025      2.00000
      8     -28.3001      2.00000
      9     -28.2089      2.00000
     10     -28.1623      2.00000
     11     -28.1171      2.00000
     12     -28.1103      2.00000
     13     -28.0863      2.00000
     14     -28.0592      2.00000
     15     -28.0263      2.00000
     16     -28.0070      2.00000
     17     -27.9680      2.00000
     18     -27.9158      2.00000
     19     -27.8762      2.00000
     20     -27.8495      2.00000
     21     -27.8239      2.00000
     22     -27.7975      2.00000
     23     -27.7886      2.00000
     24     -27.7364      2.00000
     25     -13.0226      2.00000
     26     -12.8956      2.00000
     27     -12.8005      2.00000
     28     -12.6998      2.00000
     29     -12.6006      2.00000
     30     -12.5501      2.00000
     31     -12.3030      2.00000
     32     -12.1483      2.00000
     33     -12.0343      2.00000
     34     -11.9207      2.00000
     35     -11.8804      2.00000
     36     -11.7777      2.00000
     37      -4.6314      2.00000
     38      -4.3954      2.00000
     39      -4.1099      2.00000
     40      -3.7864      2.00000
     41      -3.7602      2.00000
     42      -3.3971      2.00000
     43      -2.4192      2.00000
     44      -1.9665      2.00000
     45      -1.6237      2.00000
     46      -1.5363      2.00000
     47      -1.4946      2.00000
     48      -1.4903      2.00000
     49      -1.4157      2.00000
     50      -1.3401      2.00000
     51      -1.2534      2.00000
     52      -1.2202      2.00000
     53      -1.1428      2.00000
     54      -0.9309      2.00000
     55      -0.6439      2.00000
     56      -0.5017      2.00000
     57      -0.3857      2.00000
     58      -0.3171      2.00000
     59      -0.2776      2.00000
     60      -0.1973      2.00000
     61      -0.1340      2.00000
     62      -0.0928      2.00000
     63      -0.0819      2.00000
     64       0.0013      2.00000
     65       0.0090      2.00000
     66       0.0915      2.00000
     67       0.1038      2.00000
     68       0.1953      2.00000
     69       0.2126      2.00000
     70       0.2387      2.00000
     71       0.2659      2.00000
     72       0.2891      2.00000
     73       2.0954      2.00000
     74       2.2798      2.00000
     75       2.4016      2.00000
     76       2.4664      2.00000
     77       2.5120      2.00000
     78       2.6447      2.00000
     79       4.0415      0.00000
     80       4.2390      0.00000
     81       4.3424      0.00000
     82       4.3925      0.00000
     83       4.5735      0.00000
     84       4.7855      0.00000
     85       4.7936      0.00000
     86       4.9125      0.00000
     87       4.9344      0.00000
     88       5.0080      0.00000
     89       5.0889      0.00000
     90       5.1067      0.00000
     91       5.1530      0.00000
     92       5.1698      0.00000
     93       5.1798      0.00000
     94       5.2405      0.00000
     95       5.2582      0.00000
     96       5.3564      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4877      2.00000
      2     -59.3814      2.00000
      3     -59.2908      2.00000
      4     -59.1987      2.00000
      5     -59.1746      2.00000
      6     -59.1105      2.00000
      7     -28.3913      2.00000
      8     -28.2888      2.00000
      9     -28.2051      2.00000
     10     -28.1976      2.00000
     11     -28.1198      2.00000
     12     -28.1058      2.00000
     13     -28.1022      2.00000
     14     -28.0751      2.00000
     15     -28.0165      2.00000
     16     -28.0150      2.00000
     17     -28.0109      2.00000
     18     -27.9253      2.00000
     19     -27.9191      2.00000
     20     -27.8923      2.00000
     21     -27.8335      2.00000
     22     -27.8316      2.00000
     23     -27.8070      2.00000
     24     -27.7460      2.00000
     25     -12.7792      2.00000
     26     -12.6544      2.00000
     27     -12.5608      2.00000
     28     -12.4622      2.00000
     29     -12.3603      2.00000
     30     -12.3153      2.00000
     31     -12.1532      2.00000
     32     -12.0066      2.00000
     33     -11.8990      2.00000
     34     -11.7898      2.00000
     35     -11.7460      2.00000
     36     -11.6521      2.00000
     37      -4.3437      2.00000
     38      -4.1194      2.00000
     39      -3.8546      2.00000
     40      -3.5260      2.00000
     41      -3.5095      2.00000
     42      -3.1757      2.00000
     43      -2.5333      2.00000
     44      -2.3874      2.00000
     45      -2.3135      2.00000
     46      -2.2207      2.00000
     47      -2.1161      2.00000
     48      -2.0939      2.00000
     49      -2.0228      2.00000
     50      -1.9839      2.00000
     51      -1.8492      2.00000
     52      -1.7924      2.00000
     53      -1.7121      2.00000
     54      -1.5497      2.00000
     55      -1.1260      2.00000
     56      -0.9385      2.00000
     57      -0.7748      2.00000
     58      -0.7323      2.00000
     59      -0.5624      2.00000
     60      -0.4784      2.00000
     61      -0.3721      2.00000
     62      -0.3083      2.00000
     63      -0.2862      2.00000
     64      -0.1990      2.00000
     65      -0.1347      2.00000
     66      -0.0951      2.00000
     67      -0.0725      2.00000
     68      -0.0256      2.00000
     69       0.0613      2.00000
     70       0.1546      2.00000
     71       0.2151      2.00000
     72       0.2665      2.00000
     73       1.9854      2.00000
     74       2.0994      2.00000
     75       2.1925      2.00000
     76       2.2854      2.00000
     77       2.3204      2.00000
     78       2.3925      2.00000
     79       3.9139      0.00000
     80       4.1269      0.00000
     81       4.2919      0.00000
     82       4.3306      0.00000
     83       4.5659      0.00000
     84       4.8165      0.00000
     85       4.9181      0.00000
     86       5.0143      0.00000
     87       5.0346      0.00000
     88       5.1293      0.00000
     89       5.2075      0.00000
     90       5.2266      0.00000
     91       5.2485      0.00000
     92       5.2897      0.00000
     93       5.3099      0.00000
     94       5.3580      0.00000
     95       5.4002      0.00000
     96       5.5175      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4860      2.00000
      2     -59.3797      2.00000
      3     -59.2891      2.00000
      4     -59.1970      2.00000
      5     -59.1728      2.00000
      6     -59.1088      2.00000
      7     -28.3793      2.00000
      8     -28.2767      2.00000
      9     -28.2503      2.00000
     10     -28.1856      2.00000
     11     -28.1476      2.00000
     12     -28.1299      2.00000
     13     -28.0937      2.00000
     14     -28.0631      2.00000
     15     -28.0562      2.00000
     16     -28.0267      2.00000
     17     -28.0029      2.00000
     18     -27.9644      2.00000
     19     -27.9374      2.00000
     20     -27.9354      2.00000
     21     -27.8769      2.00000
     22     -27.8436      2.00000
     23     -27.8171      2.00000
     24     -27.7561      2.00000
     25     -12.4963      2.00000
     26     -12.3753      2.00000
     27     -12.2838      2.00000
     28     -12.1888      2.00000
     29     -12.0827      2.00000
     30     -12.0500      2.00000
     31     -11.9760      2.00000
     32     -11.8440      2.00000
     33     -11.7440      2.00000
     34     -11.6399      2.00000
     35     -11.5921      2.00000
     36     -11.5094      2.00000
     37      -4.0502      2.00000
     38      -3.8477      2.00000
     39      -3.6294      2.00000
     40      -3.3946      2.00000
     41      -3.2580      2.00000
     42      -3.1946      2.00000
     43      -3.0841      2.00000
     44      -2.9725      2.00000
     45      -2.8972      2.00000
     46      -2.8385      2.00000
     47      -2.7293      2.00000
     48      -2.7164      2.00000
     49      -2.6022      2.00000
     50      -2.4909      2.00000
     51      -2.3998      2.00000
     52      -2.3005      2.00000
     53      -2.2945      2.00000
     54      -2.1675      2.00000
     55      -1.4332      2.00000
     56      -1.1962      2.00000
     57      -0.9496      2.00000
     58      -0.9097      2.00000
     59      -0.7670      2.00000
     60      -0.6834      2.00000
     61      -0.6589      2.00000
     62      -0.5706      2.00000
     63      -0.4767      2.00000
     64      -0.4355      2.00000
     65      -0.3848      2.00000
     66      -0.3472      2.00000
     67      -0.2010      2.00000
     68      -0.0838      2.00000
     69       0.0096      2.00000
     70       0.1093      2.00000
     71       0.1737      2.00000
     72       0.2330      2.00000
     73       1.7632      2.00000
     74       1.8609      2.00000
     75       1.9542      2.00000
     76       2.0459      2.00000
     77       2.0982      2.00000
     78       2.1528      2.00000
     79       4.0448      0.00000
     80       4.2550      0.00000
     81       4.4531      0.00000
     82       4.4762      0.00000
     83       4.6810      0.00000
     84       4.9161      0.00000
     85       5.1079      0.00000
     86       5.1601      0.00000
     87       5.2704      0.00000
     88       5.3137      0.00000
     89       5.3634      0.00000
     90       5.3832      0.00000
     91       5.4287      0.00000
     92       5.4582      0.00000
     93       5.5234      0.00000
     94       5.5269      0.00000
     95       5.5847      0.00000
     96       5.6521      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4844      2.00000
      2     -59.3780      2.00000
      3     -59.2874      2.00000
      4     -59.1953      2.00000
      5     -59.1712      2.00000
      6     -59.1072      2.00000
      7     -28.3681      2.00000
      8     -28.2923      2.00000
      9     -28.2654      2.00000
     10     -28.1898      2.00000
     11     -28.1743      2.00000
     12     -28.1394      2.00000
     13     -28.0984      2.00000
     14     -28.0824      2.00000
     15     -28.0519      2.00000
     16     -28.0362      2.00000
     17     -28.0066      2.00000
     18     -27.9916      2.00000
     19     -27.9794      2.00000
     20     -27.9449      2.00000
     21     -27.9191      2.00000
     22     -27.8531      2.00000
     23     -27.8266      2.00000
     24     -27.7656      2.00000
     25     -12.2006      2.00000
     26     -12.0854      2.00000
     27     -11.9973      2.00000
     28     -11.9085      2.00000
     29     -11.8130      2.00000
     30     -11.7956      2.00000
     31     -11.7599      2.00000
     32     -11.6760      2.00000
     33     -11.5850      2.00000
     34     -11.4871      2.00000
     35     -11.4350      2.00000
     36     -11.3655      2.00000
     37      -4.0138      2.00000
     38      -3.9356      2.00000
     39      -3.8534      2.00000
     40      -3.7545      2.00000
     41      -3.5949      2.00000
     42      -3.5601      2.00000
     43      -3.4813      2.00000
     44      -3.3855      2.00000
     45      -3.2883      2.00000
     46      -3.1930      2.00000
     47      -3.1364      2.00000
     48      -2.9281      2.00000
     49      -2.8453      2.00000
     50      -2.8302      2.00000
     51      -2.7901      2.00000
     52      -2.7248      2.00000
     53      -2.6042      2.00000
     54      -2.4491      2.00000
     55      -1.5425      2.00000
     56      -1.2765      2.00000
     57      -1.0144      2.00000
     58      -1.0124      2.00000
     59      -0.9594      2.00000
     60      -0.9027      2.00000
     61      -0.8137      2.00000
     62      -0.7695      2.00000
     63      -0.7185      2.00000
     64      -0.6292      2.00000
     65      -0.5878      2.00000
     66      -0.5473      2.00000
     67      -0.2712      2.00000
     68      -0.1437      2.00000
     69      -0.0471      2.00000
     70       0.0562      2.00000
     71       0.1201      2.00000
     72       0.1873      2.00000
     73       1.5730      2.00000
     74       1.6706      2.00000
     75       1.7637      2.00000
     76       1.8551      2.00000
     77       1.9075      2.00000
     78       1.9617      2.00000
     79       4.3227      0.00000
     80       4.5094      0.00000
     81       4.6728      0.00000
     82       4.7597      0.00000
     83       4.8363      0.00000
     84       5.0281      0.00000
     85       5.1787      0.00000
     86       5.3671      0.00000
     87       5.4854      0.00000
     88       5.5033      0.00000
     89       5.5082      0.00000
     90       5.5900      0.00000
     91       5.6050      0.00000
     92       5.6964      0.00000
     93       5.7094      0.00000
     94       5.7884      0.00000
     95       5.8571      0.00000
     96       5.9081      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4831      2.00000
      2     -59.3767      2.00000
      3     -59.2861      2.00000
      4     -59.1940      2.00000
      5     -59.1699      2.00000
      6     -59.1059      2.00000
      7     -28.3588      2.00000
      8     -28.3261      2.00000
      9     -28.2561      2.00000
     10     -28.2237      2.00000
     11     -28.1650      2.00000
     12     -28.1470      2.00000
     13     -28.1323      2.00000
     14     -28.0731      2.00000
     15     -28.0438      2.00000
     16     -28.0427      2.00000
     17     -28.0406      2.00000
     18     -28.0132      2.00000
     19     -27.9823      2.00000
     20     -27.9530      2.00000
     21     -27.9526      2.00000
     22     -27.8608      2.00000
     23     -27.8342      2.00000
     24     -27.7733      2.00000
     25     -11.9298      2.00000
     26     -11.8226      2.00000
     27     -11.7399      2.00000
     28     -11.6716      2.00000
     29     -11.6249      2.00000
     30     -11.5576      2.00000
     31     -11.5367      2.00000
     32     -11.5048      2.00000
     33     -11.4390      2.00000
     34     -11.3516      2.00000
     35     -11.2962      2.00000
     36     -11.2408      2.00000
     37      -4.4879      2.00000
     38      -4.4045      2.00000
     39      -4.3168      2.00000
     40      -4.2216      2.00000
     41      -4.0803      2.00000
     42      -4.0743      2.00000
     43      -3.7598      2.00000
     44      -3.6815      2.00000
     45      -3.5956      2.00000
     46      -3.4992      2.00000
     47      -3.2987      2.00000
     48      -3.2971      2.00000
     49      -3.0907      2.00000
     50      -2.8961      2.00000
     51      -2.7240      2.00000
     52      -2.5691      2.00000
     53      -2.5422      2.00000
     54      -2.3233      2.00000
     55      -1.5436      2.00000
     56      -1.2863      2.00000
     57      -1.1969      2.00000
     58      -1.0862      2.00000
     59      -1.0505      2.00000
     60      -0.9968      2.00000
     61      -0.9647      2.00000
     62      -0.9010      2.00000
     63      -0.8431      2.00000
     64      -0.8127      2.00000
     65      -0.7697      2.00000
     66      -0.6444      2.00000
     67      -0.3349      2.00000
     68      -0.2008      2.00000
     69      -0.1009      2.00000
     70       0.0051      2.00000
     71       0.0676      2.00000
     72       0.1412      2.00000
     73       1.4702      2.00000
     74       1.5691      2.00000
     75       1.6621      2.00000
     76       1.7539      2.00000
     77       1.8070      2.00000
     78       1.8623      2.00000
     79       4.5412      0.00000
     80       4.6889      0.00000
     81       4.8028      0.00000
     82       4.9273      0.00000
     83       4.9926      0.00000
     84       5.1383      0.00000
     85       5.2048      0.00000
     86       5.4093      0.00000
     87       5.5133      0.00000
     88       5.5712      0.00000
     89       5.6184      0.00000
     90       5.7309      0.00000
     91       5.8918      0.00000
     92       5.9846      0.00000
     93       6.0738      0.00000
     94       6.1602      0.00000
     95       6.2357      0.00000
     96       6.2443      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4822      2.00000
      2     -59.3759      2.00000
      3     -59.2853      2.00000
      4     -59.1931      2.00000
      5     -59.1690      2.00000
      6     -59.1050      2.00000
      7     -28.3528      2.00000
      8     -28.3481      2.00000
      9     -28.2501      2.00000
     10     -28.2457      2.00000
     11     -28.1589      2.00000
     12     -28.1543      2.00000
     13     -28.1521      2.00000
     14     -28.0670      2.00000
     15     -28.0626      2.00000
     16     -28.0489      2.00000
     17     -28.0367      2.00000
     18     -28.0351      2.00000
     19     -27.9763      2.00000
     20     -27.9750      2.00000
     21     -27.9577      2.00000
     22     -27.8658      2.00000
     23     -27.8393      2.00000
     24     -27.7783      2.00000
     25     -11.7321      2.00000
     26     -11.6338      2.00000
     27     -11.5665      2.00000
     28     -11.5269      2.00000
     29     -11.4730      2.00000
     30     -11.4357      2.00000
     31     -11.3757      2.00000
     32     -11.3520      2.00000
     33     -11.3173      2.00000
     34     -11.2542      2.00000
     35     -11.1994      2.00000
     36     -11.1556      2.00000
     37      -4.8407      2.00000
     38      -4.7519      2.00000
     39      -4.6645      2.00000
     40      -4.5689      2.00000
     41      -4.4369      2.00000
     42      -4.4237      2.00000
     43      -4.0320      2.00000
     44      -3.9426      2.00000
     45      -3.8558      2.00000
     46      -3.7548      2.00000
     47      -3.5953      2.00000
     48      -3.5773      2.00000
     49      -2.9143      2.00000
     50      -2.7505      2.00000
     51      -2.6097      2.00000
     52      -2.4516      2.00000
     53      -2.4143      2.00000
     54      -2.2397      2.00000
     55      -1.5129      2.00000
     56      -1.3109      2.00000
     57      -1.2784      2.00000
     58      -1.1996      2.00000
     59      -1.1101      2.00000
     60      -1.0751      2.00000
     61      -1.0140      2.00000
     62      -0.9581      2.00000
     63      -0.9262      2.00000
     64      -0.8992      2.00000
     65      -0.8823      2.00000
     66      -0.7155      2.00000
     67      -0.3793      2.00000
     68      -0.2415      2.00000
     69      -0.1392      2.00000
     70      -0.0314      2.00000
     71       0.0298      2.00000
     72       0.1074      2.00000
     73       1.4451      2.00000
     74       1.5401      2.00000
     75       1.6333      2.00000
     76       1.7252      2.00000
     77       1.7861      2.00000
     78       1.8373      2.00000
     79       4.5368      0.00000
     80       4.6807      0.00000
     81       4.7959      0.00000
     82       4.9286      0.00000
     83       5.0560      0.00000
     84       5.1997      0.00000
     85       5.2112      0.00000
     86       5.4910      0.00000
     87       5.5767      0.00000
     88       5.5787      0.00000
     89       5.6735      0.00000
     90       5.7904      0.00000
     91       6.1958      0.00000
     92       6.2854      0.00000
     93       6.3028      0.00000
     94       6.3925      0.00000
     95       6.4927      0.00000
     96       6.5047      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3756      2.00000
      3     -59.2850      2.00000
      4     -59.1928      2.00000
      5     -59.1687      2.00000
      6     -59.1047      2.00000
      7     -28.3557      2.00000
      8     -28.3508      2.00000
      9     -28.2534      2.00000
     10     -28.2480      2.00000
     11     -28.1620      2.00000
     12     -28.1569      2.00000
     13     -28.1539      2.00000
     14     -28.0702      2.00000
     15     -28.0650      2.00000
     16     -28.0507      2.00000
     17     -28.0427      2.00000
     18     -28.0346      2.00000
     19     -27.9827      2.00000
     20     -27.9742      2.00000
     21     -27.9594      2.00000
     22     -27.8676      2.00000
     23     -27.8411      2.00000
     24     -27.7801      2.00000
     25     -11.6578      2.00000
     26     -11.5642      2.00000
     27     -11.5126      2.00000
     28     -11.4693      2.00000
     29     -11.4289      2.00000
     30     -11.3785      2.00000
     31     -11.3348      2.00000
     32     -11.2844      2.00000
     33     -11.2694      2.00000
     34     -11.2161      2.00000
     35     -11.1644      2.00000
     36     -11.1250      2.00000
     37      -4.9652      2.00000
     38      -4.8765      2.00000
     39      -4.7890      2.00000
     40      -4.6935      2.00000
     41      -4.5631      2.00000
     42      -4.5491      2.00000
     43      -4.1309      2.00000
     44      -4.0388      2.00000
     45      -3.9513      2.00000
     46      -3.8494      2.00000
     47      -3.6984      2.00000
     48      -3.6769      2.00000
     49      -2.8359      2.00000
     50      -2.6868      2.00000
     51      -2.5628      2.00000
     52      -2.4212      2.00000
     53      -2.3608      2.00000
     54      -2.2151      2.00000
     55      -1.4962      2.00000
     56      -1.3494      2.00000
     57      -1.2731      2.00000
     58      -1.2380      2.00000
     59      -1.1484      2.00000
     60      -1.0848      2.00000
     61      -1.0522      2.00000
     62      -0.9645      2.00000
     63      -0.9543      2.00000
     64      -0.9215      2.00000
     65      -0.9204      2.00000
     66      -0.7425      2.00000
     67      -0.3952      2.00000
     68      -0.2562      2.00000
     69      -0.1531      2.00000
     70      -0.0447      2.00000
     71       0.0162      2.00000
     72       0.0950      2.00000
     73       1.4490      2.00000
     74       1.5383      2.00000
     75       1.6316      2.00000
     76       1.7231      2.00000
     77       1.7903      2.00000
     78       1.8364      2.00000
     79       4.4943      0.00000
     80       4.6489      0.00000
     81       4.7719      0.00000
     82       4.9070      0.00000
     83       5.0456      0.00000
     84       5.1975      0.00000
     85       5.2125      0.00000
     86       5.5358      0.00000
     87       5.5699      0.00000
     88       5.6173      0.00000
     89       5.7109      0.00000
     90       5.8244      0.00000
     91       6.2424      0.00000
     92       6.3861      0.00000
     93       6.4077      0.00000
     94       6.4891      0.00000
     95       6.5735      0.00000
     96       6.6154      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4910      2.00000
      2     -59.3846      2.00000
      3     -59.2940      2.00000
      4     -59.2019      2.00000
      5     -59.1778      2.00000
      6     -59.1138      2.00000
      7     -28.4136      2.00000
      8     -28.3113      2.00000
      9     -28.2201      2.00000
     10     -28.1282      2.00000
     11     -28.1193      2.00000
     12     -28.1010      2.00000
     13     -28.0974      2.00000
     14     -28.0374      2.00000
     15     -28.0160      2.00000
     16     -27.9976      2.00000
     17     -27.9248      2.00000
     18     -27.9064      2.00000
     19     -27.8330      2.00000
     20     -27.8146      2.00000
     21     -27.8065      2.00000
     22     -27.7882      2.00000
     23     -27.7455      2.00000
     24     -27.7271      2.00000
     25     -13.2465      2.00000
     26     -13.1180      2.00000
     27     -13.0219      2.00000
     28     -12.9198      2.00000
     29     -12.8226      2.00000
     30     -12.7687      2.00000
     31     -12.4401      2.00000
     32     -12.2795      2.00000
     33     -12.1597      2.00000
     34     -12.0421      2.00000
     35     -12.0048      2.00000
     36     -11.8946      2.00000
     37      -4.9068      2.00000
     38      -4.6625      2.00000
     39      -4.3635      2.00000
     40      -4.0558      2.00000
     41      -4.0032      2.00000
     42      -3.6395      2.00000
     43      -2.3866      2.00000
     44      -1.8982      2.00000
     45      -1.3614      2.00000
     46      -1.3442      2.00000
     47      -0.8124      2.00000
     48      -0.7013      2.00000
     49      -0.6223      2.00000
     50      -0.5311      2.00000
     51      -0.4396      2.00000
     52      -0.3897      2.00000
     53      -0.3559      2.00000
     54      -0.3290      2.00000
     55      -0.1189      2.00000
     56      -0.0438      2.00000
     57       0.0035      2.00000
     58       0.0548      2.00000
     59       0.0915      2.00000
     60       0.1435      2.00000
     61       0.1844      2.00000
     62       0.2305      2.00000
     63       0.2421      2.00000
     64       0.2444      2.00000
     65       0.2896      2.00000
     66       0.3267      2.00000
     67       0.3464      2.00000
     68       0.3821      2.00000
     69       0.4200      2.00000
     70       0.5117      2.00000
     71       0.5767      2.00000
     72       0.6138      2.00000
     73       2.0560      2.00000
     74       2.3118      2.00000
     75       2.4844      2.00000
     76       2.5392      2.00000
     77       2.7310      2.00000
     78       2.9069      2.00000
     79       4.4614      0.00000
     80       4.6212      0.00000
     81       4.7168      0.00000
     82       4.7250      0.00000
     83       4.7741      0.00000
     84       4.7989      0.00000
     85       4.8560      0.00000
     86       4.8899      0.00000
     87       4.9269      0.00000
     88       4.9552      0.00000
     89       5.0202      0.00000
     90       5.0478      0.00000
     91       5.1147      0.00000
     92       5.1354      0.00000
     93       5.1494      0.00000
     94       5.1516      0.00000
     95       5.1935      0.00000
     96       5.2202      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4899      2.00000
      2     -59.3835      2.00000
      3     -59.2929      2.00000
      4     -59.2008      2.00000
      5     -59.1767      2.00000
      6     -59.1127      2.00000
      7     -28.4061      2.00000
      8     -28.3037      2.00000
      9     -28.2125      2.00000
     10     -28.1480      2.00000
     11     -28.1206      2.00000
     12     -28.1079      2.00000
     13     -28.0899      2.00000
     14     -28.0449      2.00000
     15     -28.0298      2.00000
     16     -28.0046      2.00000
     17     -27.9536      2.00000
     18     -27.9134      2.00000
     19     -27.8618      2.00000
     20     -27.8352      2.00000
     21     -27.8216      2.00000
     22     -27.7952      2.00000
     23     -27.7743      2.00000
     24     -27.7341      2.00000
     25     -13.0957      2.00000
     26     -12.9681      2.00000
     27     -12.8726      2.00000
     28     -12.7714      2.00000
     29     -12.6730      2.00000
     30     -12.6212      2.00000
     31     -12.3478      2.00000
     32     -12.1910      2.00000
     33     -12.0751      2.00000
     34     -11.9602      2.00000
     35     -11.9209      2.00000
     36     -11.8157      2.00000
     37      -4.7202      2.00000
     38      -4.4812      2.00000
     39      -4.1908      2.00000
     40      -3.8728      2.00000
     41      -3.8368      2.00000
     42      -3.4728      2.00000
     43      -2.4012      2.00000
     44      -1.9309      2.00000
     45      -1.4329      2.00000
     46      -1.4318      2.00000
     47      -1.3186      2.00000
     48      -1.2338      2.00000
     49      -1.1444      2.00000
     50      -1.0659      2.00000
     51      -0.9691      2.00000
     52      -0.9645      2.00000
     53      -0.9410      2.00000
     54      -0.6990      2.00000
     55      -0.4763      2.00000
     56      -0.3780      2.00000
     57      -0.2794      2.00000
     58      -0.1884      2.00000
     59      -0.1495      2.00000
     60      -0.1472      2.00000
     61      -0.0992      2.00000
     62      -0.0616      2.00000
     63       0.0066      2.00000
     64       0.0331      2.00000
     65       0.0969      2.00000
     66       0.1239      2.00000
     67       0.1930      2.00000
     68       0.2069      2.00000
     69       0.2358      2.00000
     70       0.2905      2.00000
     71       0.3315      2.00000
     72       0.3775      2.00000
     73       2.1092      2.00000
     74       2.3193      2.00000
     75       2.4718      2.00000
     76       2.5001      2.00000
     77       2.6011      2.00000
     78       2.7466      2.00000
     79       4.1402      0.00000
     80       4.3292      0.00000
     81       4.4204      0.00000
     82       4.4587      0.00000
     83       4.5879      0.00000
     84       4.7526      0.00000
     85       4.7646      0.00000
     86       4.8530      0.00000
     87       4.9449      0.00000
     88       4.9927      0.00000
     89       5.0425      0.00000
     90       5.0887      0.00000
     91       5.1244      0.00000
     92       5.1330      0.00000
     93       5.1463      0.00000
     94       5.1735      0.00000
     95       5.2234      0.00000
     96       5.3111      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4884      2.00000
      2     -59.3821      2.00000
      3     -59.2915      2.00000
      4     -59.1993      2.00000
      5     -59.1752      2.00000
      6     -59.1112      2.00000
      7     -28.3959      2.00000
      8     -28.2934      2.00000
      9     -28.2022      2.00000
     10     -28.1864      2.00000
     11     -28.1173      2.00000
     12     -28.1104      2.00000
     13     -28.0834      2.00000
     14     -28.0797      2.00000
     15     -28.0196      2.00000
     16     -28.0140      2.00000
     17     -27.9921      2.00000
     18     -27.9228      2.00000
     19     -27.9003      2.00000
     20     -27.8735      2.00000
     21     -27.8309      2.00000
     22     -27.8128      2.00000
     23     -27.8045      2.00000
     24     -27.7434      2.00000
     25     -12.8809      2.00000
     26     -12.7551      2.00000
     27     -12.6608      2.00000
     28     -12.5612      2.00000
     29     -12.4605      2.00000
     30     -12.4129      2.00000
     31     -12.2159      2.00000
     32     -12.0655      2.00000
     33     -11.9553      2.00000
     34     -11.8442      2.00000
     35     -11.8019      2.00000
     36     -11.7042      2.00000
     37      -4.4605      2.00000
     38      -4.2308      2.00000
     39      -3.9557      2.00000
     40      -3.6204      2.00000
     41      -3.6157      2.00000
     42      -3.2557      2.00000
     43      -2.4567      2.00000
     44      -2.0812      2.00000
     45      -2.0364      2.00000
     46      -1.9361      2.00000
     47      -1.8672      2.00000
     48      -1.7889      2.00000
     49      -1.6915      2.00000
     50      -1.6606      2.00000
     51      -1.6192      2.00000
     52      -1.6163      2.00000
     53      -1.4271      2.00000
     54      -1.2500      2.00000
     55      -0.9826      2.00000
     56      -0.8352      2.00000
     57      -0.7125      2.00000
     58      -0.6499      2.00000
     59      -0.6055      2.00000
     60      -0.4432      2.00000
     61      -0.3098      2.00000
     62      -0.2228      2.00000
     63      -0.1787      2.00000
     64      -0.1148      2.00000
     65      -0.0805      2.00000
     66      -0.0254      2.00000
     67       0.0099      2.00000
     68       0.0405      2.00000
     69       0.0709      2.00000
     70       0.1365      2.00000
     71       0.1568      2.00000
     72       0.2021      2.00000
     73       2.0926      2.00000
     74       2.2302      2.00000
     75       2.3249      2.00000
     76       2.4206      2.00000
     77       2.4354      2.00000
     78       2.5330      2.00000
     79       3.8991      0.00000
     80       4.1065      0.00000
     81       4.2493      0.00000
     82       4.2893      0.00000
     83       4.4929      0.00000
     84       4.7014      0.00000
     85       4.8380      0.00000
     86       4.9209      0.00000
     87       5.0142      0.00000
     88       5.0914      0.00000
     89       5.1452      0.00000
     90       5.1908      0.00000
     91       5.2061      0.00000
     92       5.2097      0.00000
     93       5.2397      0.00000
     94       5.2781      0.00000
     95       5.3598      0.00000
     96       5.4605      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4867      2.00000
      2     -59.3804      2.00000
      3     -59.2898      2.00000
      4     -59.1977      2.00000
      5     -59.1735      2.00000
      6     -59.1095      2.00000
      7     -28.3843      2.00000
      8     -28.2818      2.00000
      9     -28.2296      2.00000
     10     -28.1906      2.00000
     11     -28.1279      2.00000
     12     -28.1268      2.00000
     13     -28.0987      2.00000
     14     -28.0681      2.00000
     15     -28.0355      2.00000
     16     -28.0246      2.00000
     17     -28.0079      2.00000
     18     -27.9437      2.00000
     19     -27.9334      2.00000
     20     -27.9167      2.00000
     21     -27.8561      2.00000
     22     -27.8416      2.00000
     23     -27.8151      2.00000
     24     -27.7541      2.00000
     25     -12.6171      2.00000
     26     -12.4943      2.00000
     27     -12.4018      2.00000
     28     -12.3051      2.00000
     29     -12.2009      2.00000
     30     -12.1616      2.00000
     31     -12.0524      2.00000
     32     -11.9129      2.00000
     33     -11.8096      2.00000
     34     -11.7033      2.00000
     35     -11.6573      2.00000
     36     -11.5695      2.00000
     37      -4.1615      2.00000
     38      -3.9469      2.00000
     39      -3.7005      2.00000
     40      -3.3968      2.00000
     41      -3.3371      2.00000
     42      -3.0834      2.00000
     43      -2.7961      2.00000
     44      -2.6943      2.00000
     45      -2.6423      2.00000
     46      -2.5740      2.00000
     47      -2.4888      2.00000
     48      -2.4190      2.00000
     49      -2.3828      2.00000
     50      -2.2664      2.00000
     51      -2.1354      2.00000
     52      -2.0284      2.00000
     53      -2.0163      2.00000
     54      -1.8745      2.00000
     55      -1.3820      2.00000
     56      -1.1831      2.00000
     57      -1.0072      2.00000
     58      -0.9434      2.00000
     59      -0.8328      2.00000
     60      -0.6538      2.00000
     61      -0.5808      2.00000
     62      -0.4754      2.00000
     63      -0.3845      2.00000
     64      -0.2880      2.00000
     65      -0.2644      2.00000
     66      -0.2487      2.00000
     67      -0.2013      2.00000
     68      -0.1619      2.00000
     69      -0.0711      2.00000
     70       0.0224      2.00000
     71       0.0764      2.00000
     72       0.1298      2.00000
     73       1.9406      2.00000
     74       2.0361      2.00000
     75       2.1295      2.00000
     76       2.2211      2.00000
     77       2.2722      2.00000
     78       2.3252      2.00000
     79       3.8844      0.00000
     80       4.1005      0.00000
     81       4.2977      0.00000
     82       4.3149      0.00000
     83       4.5378      0.00000
     84       4.7638      0.00000
     85       4.9929      0.00000
     86       5.0834      0.00000
     87       5.1813      0.00000
     88       5.2497      0.00000
     89       5.3144      0.00000
     90       5.3334      0.00000
     91       5.3560      0.00000
     92       5.4150      0.00000
     93       5.4250      0.00000
     94       5.4580      0.00000
     95       5.5465      0.00000
     96       5.6462      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4850      2.00000
      2     -59.3787      2.00000
      3     -59.2881      2.00000
      4     -59.1960      2.00000
      5     -59.1719      2.00000
      6     -59.1078      2.00000
      7     -28.3726      2.00000
      8     -28.2723      2.00000
      9     -28.2700      2.00000
     10     -28.1789      2.00000
     11     -28.1697      2.00000
     12     -28.1384      2.00000
     13     -28.0870      2.00000
     14     -28.0783      2.00000
     15     -28.0565      2.00000
     16     -28.0352      2.00000
     17     -27.9962      2.00000
     18     -27.9866      2.00000
     19     -27.9594      2.00000
     20     -27.9440      2.00000
     21     -27.8990      2.00000
     22     -27.8522      2.00000
     23     -27.8256      2.00000
     24     -27.7647      2.00000
     25     -12.3264      2.00000
     26     -12.2084      2.00000
     27     -12.1187      2.00000
     28     -12.0267      2.00000
     29     -11.9172      2.00000
     30     -11.9041      2.00000
     31     -11.8593      2.00000
     32     -11.7470      2.00000
     33     -11.6517      2.00000
     34     -11.5510      2.00000
     35     -11.5007      2.00000
     36     -11.4253      2.00000
     37      -3.9307      2.00000
     38      -3.7569      2.00000
     39      -3.6361      2.00000
     40      -3.5386      2.00000
     41      -3.3578      2.00000
     42      -3.3314      2.00000
     43      -3.2871      2.00000
     44      -3.2200      2.00000
     45      -3.1345      2.00000
     46      -3.0113      2.00000
     47      -3.0005      2.00000
     48      -2.8603      2.00000
     49      -2.7335      2.00000
     50      -2.6564      2.00000
     51      -2.6027      2.00000
     52      -2.5730      2.00000
     53      -2.5039      2.00000
     54      -2.4071      2.00000
     55      -1.5782      2.00000
     56      -1.3382      2.00000
     57      -1.1365      2.00000
     58      -1.0466      2.00000
     59      -0.9973      2.00000
     60      -0.8367      2.00000
     61      -0.8226      2.00000
     62      -0.7124      2.00000
     63      -0.6117      2.00000
     64      -0.5081      2.00000
     65      -0.5059      2.00000
     66      -0.4096      2.00000
     67      -0.3917      2.00000
     68      -0.2719      2.00000
     69      -0.1773      2.00000
     70      -0.0778      2.00000
     71      -0.0217      2.00000
     72       0.0419      2.00000
     73       1.7544      2.00000
     74       1.8488      2.00000
     75       1.9420      2.00000
     76       2.0335      2.00000
     77       2.0890      2.00000
     78       2.1400      2.00000
     79       4.0914      0.00000
     80       4.2953      0.00000
     81       4.4876      0.00000
     82       4.5386      0.00000
     83       4.6950      0.00000
     84       4.9100      0.00000
     85       5.1368      0.00000
     86       5.3070      0.00000
     87       5.4002      0.00000
     88       5.4622      0.00000
     89       5.4781      0.00000
     90       5.5202      0.00000
     91       5.5812      0.00000
     92       5.6239      0.00000
     93       5.6865      0.00000
     94       5.7491      0.00000
     95       5.7752      0.00000
     96       5.8551      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4836      2.00000
      2     -59.3772      2.00000
      3     -59.2866      2.00000
      4     -59.1945      2.00000
      5     -59.1704      2.00000
      6     -59.1064      2.00000
      7     -28.3624      2.00000
      8     -28.3096      2.00000
      9     -28.2597      2.00000
     10     -28.2071      2.00000
     11     -28.1686      2.00000
     12     -28.1477      2.00000
     13     -28.1157      2.00000
     14     -28.0767      2.00000
     15     -28.0463      2.00000
     16     -28.0445      2.00000
     17     -28.0240      2.00000
     18     -27.9967      2.00000
     19     -27.9859      2.00000
     20     -27.9533      2.00000
     21     -27.9364      2.00000
     22     -27.8615      2.00000
     23     -27.8349      2.00000
     24     -27.7740      2.00000
     25     -12.0406      2.00000
     26     -11.9295      2.00000
     27     -11.8440      2.00000
     28     -11.7630      2.00000
     29     -11.7044      2.00000
     30     -11.6417      2.00000
     31     -11.6318      2.00000
     32     -11.5793      2.00000
     33     -11.4986      2.00000
     34     -11.4054      2.00000
     35     -11.3513      2.00000
     36     -11.2897      2.00000
     37      -4.2210      2.00000
     38      -4.1506      2.00000
     39      -4.0606      2.00000
     40      -3.9664      2.00000
     41      -3.8169      2.00000
     42      -3.8104      2.00000
     43      -3.5821      2.00000
     44      -3.5184      2.00000
     45      -3.4224      2.00000
     46      -3.3334      2.00000
     47      -3.1623      2.00000
     48      -3.0839      2.00000
     49      -3.0785      2.00000
     50      -2.9204      2.00000
     51      -2.7534      2.00000
     52      -2.6631      2.00000
     53      -2.5857      2.00000
     54      -2.3779      2.00000
     55      -1.6170      2.00000
     56      -1.3793      2.00000
     57      -1.2419      2.00000
     58      -1.1217      2.00000
     59      -1.0780      2.00000
     60      -1.0309      2.00000
     61      -0.9716      2.00000
     62      -0.9023      2.00000
     63      -0.7916      2.00000
     64      -0.7102      2.00000
     65      -0.6989      2.00000
     66      -0.5666      2.00000
     67      -0.5045      2.00000
     68      -0.3737      2.00000
     69      -0.2750      2.00000
     70      -0.1715      2.00000
     71      -0.1169      2.00000
     72      -0.0433      2.00000
     73       1.6323      2.00000
     74       1.7286      2.00000
     75       1.8217      2.00000
     76       1.9131      2.00000
     77       1.9668      2.00000
     78       2.0199      2.00000
     79       4.3923      0.00000
     80       4.5707      0.00000
     81       4.7260      0.00000
     82       4.8426      0.00000
     83       4.8830      0.00000
     84       5.0745      0.00000
     85       5.2298      0.00000
     86       5.4051      0.00000
     87       5.5288      0.00000
     88       5.5889      0.00000
     89       5.6397      0.00000
     90       5.7672      0.00000
     91       5.7788      0.00000
     92       5.8750      0.00000
     93       5.9564      0.00000
     94       6.0358      0.00000
     95       6.1233      0.00000
     96       6.1261      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4825      2.00000
      2     -59.3761      2.00000
      3     -59.2855      2.00000
      4     -59.1934      2.00000
      5     -59.1693      2.00000
      6     -59.1053      2.00000
      7     -28.3548      2.00000
      8     -28.3369      2.00000
      9     -28.2521      2.00000
     10     -28.2346      2.00000
     11     -28.1609      2.00000
     12     -28.1546      2.00000
     13     -28.1431      2.00000
     14     -28.0690      2.00000
     15     -28.0514      2.00000
     16     -28.0514      2.00000
     17     -28.0387      2.00000
     18     -28.0240      2.00000
     19     -27.9783      2.00000
     20     -27.9638      2.00000
     21     -27.9602      2.00000
     22     -27.8684      2.00000
     23     -27.8418      2.00000
     24     -27.7809      2.00000
     25     -11.8025      2.00000
     26     -11.7002      2.00000
     27     -11.6243      2.00000
     28     -11.5776      2.00000
     29     -11.5230      2.00000
     30     -11.4809      2.00000
     31     -11.4168      2.00000
     32     -11.4167      2.00000
     33     -11.3616      2.00000
     34     -11.2874      2.00000
     35     -11.2318      2.00000
     36     -11.1835      2.00000
     37      -4.6575      2.00000
     38      -4.5707      2.00000
     39      -4.4831      2.00000
     40      -4.3878      2.00000
     41      -4.2526      2.00000
     42      -4.2420      2.00000
     43      -3.8975      2.00000
     44      -3.8132      2.00000
     45      -3.7279      2.00000
     46      -3.6287      2.00000
     47      -3.4558      2.00000
     48      -3.4450      2.00000
     49      -2.9835      2.00000
     50      -2.8074      2.00000
     51      -2.6523      2.00000
     52      -2.4814      2.00000
     53      -2.4668      2.00000
     54      -2.2644      2.00000
     55      -1.5890      2.00000
     56      -1.4046      2.00000
     57      -1.3209      2.00000
     58      -1.2133      2.00000
     59      -1.1663      2.00000
     60      -1.0876      2.00000
     61      -1.0641      2.00000
     62      -1.0380      2.00000
     63      -0.9197      2.00000
     64      -0.8480      2.00000
     65      -0.8322      2.00000
     66      -0.6778      2.00000
     67      -0.5895      2.00000
     68      -0.4518      2.00000
     69      -0.3493      2.00000
     70      -0.2424      2.00000
     71      -0.1890      2.00000
     72      -0.1080      2.00000
     73       1.5867      2.00000
     74       1.6850      2.00000
     75       1.7781      2.00000
     76       1.8700      2.00000
     77       1.9262      2.00000
     78       1.9809      2.00000
     79       4.5965      0.00000
     80       4.7414      0.00000
     81       4.8594      0.00000
     82       4.9928      0.00000
     83       5.0734      0.00000
     84       5.2212      0.00000
     85       5.2785      0.00000
     86       5.4814      0.00000
     87       5.5937      0.00000
     88       5.6669      0.00000
     89       5.7042      0.00000
     90       5.8279      0.00000
     91       5.9879      0.00000
     92       6.0856      0.00000
     93       6.1502      0.00000
     94       6.2312      0.00000
     95       6.3396      0.00000
     96       6.3622      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3756      2.00000
      3     -59.2850      2.00000
      4     -59.1928      2.00000
      5     -59.1687      2.00000
      6     -59.1047      2.00000
      7     -28.3514      2.00000
      8     -28.3507      2.00000
      9     -28.2491      2.00000
     10     -28.2480      2.00000
     11     -28.1583      2.00000
     12     -28.1577      2.00000
     13     -28.1569      2.00000
     14     -28.0660      2.00000
     15     -28.0650      2.00000
     16     -28.0551      2.00000
     17     -28.0385      2.00000
     18     -28.0346      2.00000
     19     -27.9784      2.00000
     20     -27.9742      2.00000
     21     -27.9639      2.00000
     22     -27.8720      2.00000
     23     -27.8455      2.00000
     24     -27.7845      2.00000
     25     -11.6625      2.00000
     26     -11.5681      2.00000
     27     -11.5149      2.00000
     28     -11.4718      2.00000
     29     -11.4300      2.00000
     30     -11.3811      2.00000
     31     -11.3357      2.00000
     32     -11.2879      2.00000
     33     -11.2705      2.00000
     34     -11.2163      2.00000
     35     -11.1648      2.00000
     36     -11.1248      2.00000
     37      -4.8970      2.00000
     38      -4.8085      2.00000
     39      -4.7210      2.00000
     40      -4.6256      2.00000
     41      -4.4944      2.00000
     42      -4.4809      2.00000
     43      -4.0878      2.00000
     44      -3.9977      2.00000
     45      -3.9108      2.00000
     46      -3.8094      2.00000
     47      -3.6566      2.00000
     48      -3.6375      2.00000
     49      -2.8429      2.00000
     50      -2.6912      2.00000
     51      -2.5640      2.00000
     52      -2.4189      2.00000
     53      -2.3619      2.00000
     54      -2.2118      2.00000
     55      -1.5523      2.00000
     56      -1.4413      2.00000
     57      -1.3395      2.00000
     58      -1.2743      2.00000
     59      -1.2316      2.00000
     60      -1.1203      2.00000
     61      -1.0928      2.00000
     62      -1.0922      2.00000
     63      -0.9931      2.00000
     64      -0.9140      2.00000
     65      -0.9012      2.00000
     66      -0.7375      2.00000
     67      -0.6349      2.00000
     68      -0.4935      2.00000
     69      -0.3887      2.00000
     70      -0.2799      2.00000
     71      -0.2268      2.00000
     72      -0.1422      2.00000
     73       1.5876      2.00000
     74       1.6827      2.00000
     75       1.7759      2.00000
     76       1.8679      2.00000
     77       1.9312      2.00000
     78       1.9824      2.00000
     79       4.6056      0.00000
     80       4.7507      0.00000
     81       4.8720      0.00000
     82       5.0130      0.00000
     83       5.1431      0.00000
     84       5.2982      0.00000
     85       5.3109      0.00000
     86       5.5937      0.00000
     87       5.6819      0.00000
     88       5.6981      0.00000
     89       5.7765      0.00000
     90       5.9025      0.00000
     91       5.9991      0.00000
     92       6.1866      0.00000
     93       6.2941      0.00000
     94       6.3346      0.00000
     95       6.4350      0.00000
     96       6.4862      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4886      2.00000
      2     -59.3823      2.00000
      3     -59.2917      2.00000
      4     -59.1996      2.00000
      5     -59.1754      2.00000
      6     -59.1114      2.00000
      7     -28.3974      2.00000
      8     -28.2950      2.00000
      9     -28.2038      2.00000
     10     -28.1790      2.00000
     11     -28.1172      2.00000
     12     -28.1120      2.00000
     13     -28.0813      2.00000
     14     -28.0760      2.00000
     15     -28.0212      2.00000
     16     -28.0139      2.00000
     17     -27.9847      2.00000
     18     -27.9227      2.00000
     19     -27.8929      2.00000
     20     -27.8661      2.00000
     21     -27.8308      2.00000
     22     -27.8054      2.00000
     23     -27.8044      2.00000
     24     -27.7433      2.00000
     25     -12.9155      2.00000
     26     -12.7894      2.00000
     27     -12.6949      2.00000
     28     -12.5950      2.00000
     29     -12.4947      2.00000
     30     -12.4463      2.00000
     31     -12.2372      2.00000
     32     -12.0856      2.00000
     33     -11.9744      2.00000
     34     -11.8628      2.00000
     35     -11.8210      2.00000
     36     -11.7220      2.00000
     37      -4.5006      2.00000
     38      -4.2690      2.00000
     39      -3.9908      2.00000
     40      -3.6585      2.00000
     41      -3.6472      2.00000
     42      -3.2850      2.00000
     43      -2.4323      2.00000
     44      -2.0066      2.00000
     45      -1.9042      2.00000
     46      -1.8084      2.00000
     47      -1.7344      2.00000
     48      -1.6525      2.00000
     49      -1.5547      2.00000
     50      -1.5436      2.00000
     51      -1.5340      2.00000
     52      -1.5121      2.00000
     53      -1.2737      2.00000
     54      -1.0922      2.00000
     55      -0.9551      2.00000
     56      -0.8427      2.00000
     57      -0.7380      2.00000
     58      -0.6383      2.00000
     59      -0.6377      2.00000
     60      -0.5386      2.00000
     61      -0.2760      2.00000
     62      -0.2166      2.00000
     63      -0.1837      2.00000
     64      -0.1061      2.00000
     65      -0.0851      2.00000
     66      -0.0124      2.00000
     67       0.0082      2.00000
     68       0.0898      2.00000
     69       0.0900      2.00000
     70       0.1025      2.00000
     71       0.1317      2.00000
     72       0.1808      2.00000
     73       2.1448      2.00000
     74       2.2946      2.00000
     75       2.3922      2.00000
     76       2.4895      2.00000
     77       2.4931      2.00000
     78       2.6054      2.00000
     79       3.8903      0.00000
     80       4.0942      0.00000
     81       4.2310      0.00000
     82       4.2639      0.00000
     83       4.4427      0.00000
     84       4.6298      0.00000
     85       4.8115      0.00000
     86       4.8915      0.00000
     87       4.9783      0.00000
     88       5.0610      0.00000
     89       5.1580      0.00000
     90       5.1625      0.00000
     91       5.1662      0.00000
     92       5.1756      0.00000
     93       5.2264      0.00000
     94       5.2476      0.00000
     95       5.3377      0.00000
     96       5.4360      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4871      2.00000
      2     -59.3808      2.00000
      3     -59.2902      2.00000
      4     -59.1980      2.00000
      5     -59.1739      2.00000
      6     -59.1099      2.00000
      7     -28.3869      2.00000
      8     -28.2844      2.00000
      9     -28.2162      2.00000
     10     -28.1932      2.00000
     11     -28.1291      2.00000
     12     -28.1134      2.00000
     13     -28.1014      2.00000
     14     -28.0707      2.00000
     15     -28.0259      2.00000
     16     -28.0221      2.00000
     17     -28.0106      2.00000
     18     -27.9346      2.00000
     19     -27.9303      2.00000
     20     -27.9034      2.00000
     21     -27.8428      2.00000
     22     -27.8427      2.00000
     23     -27.8163      2.00000
     24     -27.7553      2.00000
     25     -12.6797      2.00000
     26     -12.5561      2.00000
     27     -12.4631      2.00000
     28     -12.3656      2.00000
     29     -12.2623      2.00000
     30     -12.2205      2.00000
     31     -12.0912      2.00000
     32     -11.9486      2.00000
     33     -11.8436      2.00000
     34     -11.7362      2.00000
     35     -11.6911      2.00000
     36     -11.6008      2.00000
     37      -4.2233      2.00000
     38      -4.0033      2.00000
     39      -3.7459      2.00000
     40      -3.4237      2.00000
     41      -3.3894      2.00000
     42      -3.0756      2.00000
     43      -2.5759      2.00000
     44      -2.5044      2.00000
     45      -2.4693      2.00000
     46      -2.3789      2.00000
     47      -2.2834      2.00000
     48      -2.1942      2.00000
     49      -2.1700      2.00000
     50      -2.1087      2.00000
     51      -1.9004      2.00000
     52      -1.8212      2.00000
     53      -1.7840      2.00000
     54      -1.6325      2.00000
     55      -1.4032      2.00000
     56      -1.2487      2.00000
     57      -1.1248      2.00000
     58      -1.0496      2.00000
     59      -1.0001      2.00000
     60      -0.8291      2.00000
     61      -0.4976      2.00000
     62      -0.4675      2.00000
     63      -0.3904      2.00000
     64      -0.3238      2.00000
     65      -0.2919      2.00000
     66      -0.2241      2.00000
     67      -0.1957      2.00000
     68      -0.1586      2.00000
     69      -0.1214      2.00000
     70      -0.0851      2.00000
     71      -0.0519      2.00000
     72      -0.0002      2.00000
     73       2.1099      2.00000
     74       2.1997      2.00000
     75       2.2932      2.00000
     76       2.3845      2.00000
     77       2.4359      2.00000
     78       2.4837      2.00000
     79       3.7394      0.00000
     80       3.9589      0.00000
     81       4.1540      0.00000
     82       4.1718      0.00000
     83       4.3899      0.00000
     84       4.6017      0.00000
     85       4.9308      0.00000
     86       5.0386      0.00000
     87       5.1180      0.00000
     88       5.1891      0.00000
     89       5.2704      0.00000
     90       5.2881      0.00000
     91       5.3451      0.00000
     92       5.3690      0.00000
     93       5.3818      0.00000
     94       5.4538      0.00000
     95       5.5448      0.00000
     96       5.6375      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4855      2.00000
      2     -59.3791      2.00000
      3     -59.2885      2.00000
      4     -59.1964      2.00000
      5     -59.1723      2.00000
      6     -59.1083      2.00000
      7     -28.3756      2.00000
      8     -28.2731      2.00000
      9     -28.2552      2.00000
     10     -28.1819      2.00000
     11     -28.1525      2.00000
     12     -28.1419      2.00000
     13     -28.0900      2.00000
     14     -28.0611      2.00000
     15     -28.0595      2.00000
     16     -28.0387      2.00000
     17     -27.9992      2.00000
     18     -27.9694      2.00000
     19     -27.9475      2.00000
     20     -27.9423      2.00000
     21     -27.8818      2.00000
     22     -27.8557      2.00000
     23     -27.8291      2.00000
     24     -27.7682      2.00000
     25     -12.4064      2.00000
     26     -12.2868      2.00000
     27     -12.1961      2.00000
     28     -12.1026      2.00000
     29     -11.9948      2.00000
     30     -11.9699      2.00000
     31     -11.9156      2.00000
     32     -11.7915      2.00000
     33     -11.6939      2.00000
     34     -11.5915      2.00000
     35     -11.5425      2.00000
     36     -11.4633      2.00000
     37      -3.9419      2.00000
     38      -3.7418      2.00000
     39      -3.5271      2.00000
     40      -3.3146      2.00000
     41      -3.1680      2.00000
     42      -3.1378      2.00000
     43      -3.1181      2.00000
     44      -3.0324      2.00000
     45      -2.9344      2.00000
     46      -2.8652      2.00000
     47      -2.7948      2.00000
     48      -2.7870      2.00000
     49      -2.6150      2.00000
     50      -2.5019      2.00000
     51      -2.4129      2.00000
     52      -2.3119      2.00000
     53      -2.3041      2.00000
     54      -2.1930      2.00000
     55      -1.6921      2.00000
     56      -1.4950      2.00000
     57      -1.3367      2.00000
     58      -1.2394      2.00000
     59      -1.1960      2.00000
     60      -1.0318      2.00000
     61      -0.7611      2.00000
     62      -0.7032      2.00000
     63      -0.6294      2.00000
     64      -0.5546      2.00000
     65      -0.5175      2.00000
     66      -0.4486      2.00000
     67      -0.4106      2.00000
     68      -0.4042      2.00000
     69      -0.3338      2.00000
     70      -0.2982      2.00000
     71      -0.2650      2.00000
     72      -0.1827      2.00000
     73       1.9949      2.00000
     74       2.0857      2.00000
     75       2.1786      2.00000
     76       2.2703      2.00000
     77       2.3313      2.00000
     78       2.3773      2.00000
     79       3.8040      0.00000
     80       4.0243      0.00000
     81       4.2434      0.00000
     82       4.2752      0.00000
     83       4.4828      0.00000
     84       4.7167      0.00000
     85       5.0691      0.00000
     86       5.2253      0.00000
     87       5.3259      0.00000
     88       5.4031      0.00000
     89       5.4246      0.00000
     90       5.4810      0.00000
     91       5.5401      0.00000
     92       5.6526      0.00000
     93       5.7167      0.00000
     94       5.7338      0.00000
     95       5.8170      0.00000
     96       5.9008      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4840      2.00000
      2     -59.3776      2.00000
      3     -59.2870      2.00000
      4     -59.1949      2.00000
      5     -59.1708      2.00000
      6     -59.1068      2.00000
      7     -28.3651      2.00000
      8     -28.2915      2.00000
      9     -28.2624      2.00000
     10     -28.1890      2.00000
     11     -28.1712      2.00000
     12     -28.1541      2.00000
     13     -28.0976      2.00000
     14     -28.0794      2.00000
     15     -28.0509      2.00000
     16     -28.0489      2.00000
     17     -28.0058      2.00000
     18     -27.9886      2.00000
     19     -27.9786      2.00000
     20     -27.9597      2.00000
     21     -27.9183      2.00000
     22     -27.8679      2.00000
     23     -27.8413      2.00000
     24     -27.7804      2.00000
     25     -12.1219      2.00000
     26     -12.0083      2.00000
     27     -11.9212      2.00000
     28     -11.8354      2.00000
     29     -11.7582      2.00000
     30     -11.7192      2.00000
     31     -11.6941      2.00000
     32     -11.6274      2.00000
     33     -11.5401      2.00000
     34     -11.4442      2.00000
     35     -11.3914      2.00000
     36     -11.3252      2.00000
     37      -3.9325      2.00000
     38      -3.8637      2.00000
     39      -3.7770      2.00000
     40      -3.6810      2.00000
     41      -3.5275      2.00000
     42      -3.4942      2.00000
     43      -3.4493      2.00000
     44      -3.3608      2.00000
     45      -3.2568      2.00000
     46      -3.1669      2.00000
     47      -3.1133      2.00000
     48      -2.9155      2.00000
     49      -2.8241      2.00000
     50      -2.8090      2.00000
     51      -2.7457      2.00000
     52      -2.7057      2.00000
     53      -2.5857      2.00000
     54      -2.4219      2.00000
     55      -1.7932      2.00000
     56      -1.5862      2.00000
     57      -1.4524      2.00000
     58      -1.3317      2.00000
     59      -1.3119      2.00000
     60      -1.1795      2.00000
     61      -0.9974      2.00000
     62      -0.9198      2.00000
     63      -0.8474      2.00000
     64      -0.7686      2.00000
     65      -0.7220      2.00000
     66      -0.6552      2.00000
     67      -0.6166      2.00000
     68      -0.6065      2.00000
     69      -0.5303      2.00000
     70      -0.5017      2.00000
     71      -0.4638      2.00000
     72      -0.3593      2.00000
     73       1.9007      2.00000
     74       1.9938      2.00000
     75       2.0869      2.00000
     76       2.1785      2.00000
     77       2.2360      2.00000
     78       2.2854      2.00000
     79       4.0714      0.00000
     80       4.2751      0.00000
     81       4.4765      0.00000
     82       4.5590      0.00000
     83       4.7018      0.00000
     84       4.9407      0.00000
     85       5.2010      0.00000
     86       5.3757      0.00000
     87       5.4833      0.00000
     88       5.5456      0.00000
     89       5.5867      0.00000
     90       5.7174      0.00000
     91       5.8294      0.00000
     92       5.9257      0.00000
     93       6.0264      0.00000
     94       6.1187      0.00000
     95       6.1420      0.00000
     96       6.2237      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4827      2.00000
      2     -59.3764      2.00000
      3     -59.2858      2.00000
      4     -59.1936      2.00000
      5     -59.1695      2.00000
      6     -59.1055      2.00000
      7     -28.3564      2.00000
      8     -28.3207      2.00000
      9     -28.2537      2.00000
     10     -28.2183      2.00000
     11     -28.1640      2.00000
     12     -28.1626      2.00000
     13     -28.1269      2.00000
     14     -28.0707      2.00000
     15     -28.0609      2.00000
     16     -28.0403      2.00000
     17     -28.0352      2.00000
     18     -28.0078      2.00000
     19     -27.9799      2.00000
     20     -27.9696      2.00000
     21     -27.9476      2.00000
     22     -27.8778      2.00000
     23     -27.8512      2.00000
     24     -27.7903      2.00000
     25     -11.8627      2.00000
     26     -11.7572      2.00000
     27     -11.6771      2.00000
     28     -11.6194      2.00000
     29     -11.5692      2.00000
     30     -11.5137      2.00000
     31     -11.4720      2.00000
     32     -11.4541      2.00000
     33     -11.3953      2.00000
     34     -11.3133      2.00000
     35     -11.2583      2.00000
     36     -11.2057      2.00000
     37      -4.3779      2.00000
     38      -4.2998      2.00000
     39      -4.2108      2.00000
     40      -4.1168      2.00000
     41      -3.9750      2.00000
     42      -3.9716      2.00000
     43      -3.7068      2.00000
     44      -3.6329      2.00000
     45      -3.5495      2.00000
     46      -3.4540      2.00000
     47      -3.2652      2.00000
     48      -3.2562      2.00000
     49      -3.0332      2.00000
     50      -2.8475      2.00000
     51      -2.6864      2.00000
     52      -2.5174      2.00000
     53      -2.5133      2.00000
     54      -2.2958      2.00000
     55      -1.7927      2.00000
     56      -1.6312      2.00000
     57      -1.5308      2.00000
     58      -1.4213      2.00000
     59      -1.3411      2.00000
     60      -1.2778      2.00000
     61      -1.1848      2.00000
     62      -1.0936      2.00000
     63      -1.0138      2.00000
     64      -0.9372      2.00000
     65      -0.8791      2.00000
     66      -0.8224      2.00000
     67      -0.7796      2.00000
     68      -0.7565      2.00000
     69      -0.6912      2.00000
     70      -0.6613      2.00000
     71      -0.6182      2.00000
     72      -0.5115      2.00000
     73       1.8612      2.00000
     74       1.9588      2.00000
     75       2.0519      2.00000
     76       2.1434      2.00000
     77       2.1979      2.00000
     78       2.2524      2.00000
     79       4.4376      0.00000
     80       4.6174      0.00000
     81       4.7864      0.00000
     82       4.9316      0.00000
     83       4.9734      0.00000
     84       5.1774      0.00000
     85       5.3363      0.00000
     86       5.4704      0.00000
     87       5.5747      0.00000
     88       5.6784      0.00000
     89       5.6866      0.00000
     90       5.8397      0.00000
     91       5.9128      0.00000
     92       6.0321      0.00000
     93       6.1320      0.00000
     94       6.1634      0.00000
     95       6.2261      0.00000
     96       6.4389      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3756      2.00000
      3     -59.2850      2.00000
      4     -59.1928      2.00000
      5     -59.1687      2.00000
      6     -59.1047      2.00000
      7     -28.3508      2.00000
      8     -28.3396      2.00000
      9     -28.2480      2.00000
     10     -28.2373      2.00000
     11     -28.1704      2.00000
     12     -28.1569      2.00000
     13     -28.1458      2.00000
     14     -28.0673      2.00000
     15     -28.0650      2.00000
     16     -28.0541      2.00000
     17     -28.0347      2.00000
     18     -28.0267      2.00000
     19     -27.9761      2.00000
     20     -27.9742      2.00000
     21     -27.9665      2.00000
     22     -27.8843      2.00000
     23     -27.8576      2.00000
     24     -27.7967      2.00000
     25     -11.6744      2.00000
     26     -11.5778      2.00000
     27     -11.5209      2.00000
     28     -11.4783      2.00000
     29     -11.4327      2.00000
     30     -11.3876      2.00000
     31     -11.3380      2.00000
     32     -11.2968      2.00000
     33     -11.2733      2.00000
     34     -11.2169      2.00000
     35     -11.1657      2.00000
     36     -11.1241      2.00000
     37      -4.7030      2.00000
     38      -4.6164      2.00000
     39      -4.5286      2.00000
     40      -4.4337      2.00000
     41      -4.3002      2.00000
     42      -4.2889      2.00000
     43      -3.9654      2.00000
     44      -3.8819      2.00000
     45      -3.7969      2.00000
     46      -3.6973      2.00000
     47      -3.5386      2.00000
     48      -3.5276      2.00000
     49      -2.8610      2.00000
     50      -2.7048      2.00000
     51      -2.5716      2.00000
     52      -2.4201      2.00000
     53      -2.3667      2.00000
     54      -2.2108      2.00000
     55      -1.7636      2.00000
     56      -1.6705      2.00000
     57      -1.5693      2.00000
     58      -1.4695      2.00000
     59      -1.3514      2.00000
     60      -1.3319      2.00000
     61      -1.3077      2.00000
     62      -1.2097      2.00000
     63      -1.1105      2.00000
     64      -1.0538      2.00000
     65      -0.9651      2.00000
     66      -0.9371      2.00000
     67      -0.8822      2.00000
     68      -0.8477      2.00000
     69      -0.7955      2.00000
     70      -0.7588      2.00000
     71      -0.7093      2.00000
     72      -0.6231      2.00000
     73       1.8647      2.00000
     74       1.9681      2.00000
     75       2.0614      2.00000
     76       2.1541      2.00000
     77       2.2105      2.00000
     78       2.2703      2.00000
     79       4.7428      0.00000
     80       4.8899      0.00000
     81       5.0194      0.00000
     82       5.1690      0.00000
     83       5.2621      0.00000
     84       5.3358      0.00000
     85       5.4698      0.00000
     86       5.5378      0.00000
     87       5.6276      0.00000
     88       5.7232      0.00000
     89       5.8166      0.00000
     90       5.8768      0.00000
     91       5.9018      0.00000
     92       6.0313      0.00000
     93       6.1403      0.00000
     94       6.1676      0.00000
     95       6.2456      0.00000
     96       6.3137      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4816      2.00000
      2     -59.3753      2.00000
      3     -59.2847      2.00000
      4     -59.1926      2.00000
      5     -59.1684      2.00000
      6     -59.1044      2.00000
      7     -28.3488      2.00000
      8     -28.3462      2.00000
      9     -28.2460      2.00000
     10     -28.2439      2.00000
     11     -28.1727      2.00000
     12     -28.1549      2.00000
     13     -28.1524      2.00000
     14     -28.0696      2.00000
     15     -28.0630      2.00000
     16     -28.0607      2.00000
     17     -28.0333      2.00000
     18     -28.0327      2.00000
     19     -27.9783      2.00000
     20     -27.9731      2.00000
     21     -27.9723      2.00000
     22     -27.8865      2.00000
     23     -27.8599      2.00000
     24     -27.7990      2.00000
     25     -11.6037      2.00000
     26     -11.5122      2.00000
     27     -11.4729      2.00000
     28     -11.4233      2.00000
     29     -11.3916      2.00000
     30     -11.3317      2.00000
     31     -11.2983      2.00000
     32     -11.2329      2.00000
     33     -11.2299      2.00000
     34     -11.1778      2.00000
     35     -11.1324      2.00000
     36     -11.0947      2.00000
     37      -4.8178      2.00000
     38      -4.7300      2.00000
     39      -4.6422      2.00000
     40      -4.5472      2.00000
     41      -4.4152      2.00000
     42      -4.4025      2.00000
     43      -4.0597      2.00000
     44      -3.9735      2.00000
     45      -3.8874      2.00000
     46      -3.7869      2.00000
     47      -3.6367      2.00000
     48      -3.6215      2.00000
     49      -2.7878      2.00000
     50      -2.6444      2.00000
     51      -2.5246      2.00000
     52      -2.3876      2.00000
     53      -2.3155      2.00000
     54      -2.1848      2.00000
     55      -1.7503      2.00000
     56      -1.6825      2.00000
     57      -1.5818      2.00000
     58      -1.4833      2.00000
     59      -1.3536      2.00000
     60      -1.3535      2.00000
     61      -1.3466      2.00000
     62      -1.2532      2.00000
     63      -1.1367      2.00000
     64      -1.1002      2.00000
     65      -0.9983      2.00000
     66      -0.9678      2.00000
     67      -0.9173      2.00000
     68      -0.8856      2.00000
     69      -0.8271      2.00000
     70      -0.7909      2.00000
     71      -0.7356      2.00000
     72      -0.6685      2.00000
     73       1.8747      2.00000
     74       1.9791      2.00000
     75       2.0726      2.00000
     76       2.1659      2.00000
     77       2.2250      2.00000
     78       2.2855      2.00000
     79       4.8305      0.00000
     80       4.9597      0.00000
     81       5.0805      0.00000
     82       5.2334      0.00000
     83       5.3859      0.00000
     84       5.4187      0.00000
     85       5.5369      0.00000
     86       5.5836      0.00000
     87       5.6580      0.00000
     88       5.7639      0.00000
     89       5.8574      0.00000
     90       5.9007      0.00000
     91       5.9494      0.00000
     92       6.0766      0.00000
     93       6.1946      0.00000
     94       6.1974      0.00000
     95       6.2544      0.00000
     96       6.3320      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3793      2.00000
      3     -59.2887      2.00000
      4     -59.1966      2.00000
      5     -59.1724      2.00000
      6     -59.1084      2.00000
      7     -28.3767      2.00000
      8     -28.2741      2.00000
      9     -28.2481      2.00000
     10     -28.1829      2.00000
     11     -28.1454      2.00000
     12     -28.1443      2.00000
     13     -28.0911      2.00000
     14     -28.0605      2.00000
     15     -28.0540      2.00000
     16     -28.0411      2.00000
     17     -28.0003      2.00000
     18     -27.9623      2.00000
     19     -27.9498      2.00000
     20     -27.9352      2.00000
     21     -27.8747      2.00000
     22     -27.8580      2.00000
     23     -27.8315      2.00000
     24     -27.7705      2.00000
     25     -12.4338      2.00000
     26     -12.3136      2.00000
     27     -12.2227      2.00000
     28     -12.1286      2.00000
     29     -12.0214      2.00000
     30     -11.9936      2.00000
     31     -11.9338      2.00000
     32     -11.8068      2.00000
     33     -11.7083      2.00000
     34     -11.6053      2.00000
     35     -11.5569      2.00000
     36     -11.4764      2.00000
     37      -3.9534      2.00000
     38      -3.7477      2.00000
     39      -3.5175      2.00000
     40      -3.2326      2.00000
     41      -3.1202      2.00000
     42      -3.0900      2.00000
     43      -3.0012      2.00000
     44      -2.9216      2.00000
     45      -2.8503      2.00000
     46      -2.7995      2.00000
     47      -2.7118      2.00000
     48      -2.6817      2.00000
     49      -2.5907      2.00000
     50      -2.3810      2.00000
     51      -2.3034      2.00000
     52      -2.1930      2.00000
     53      -2.1661      2.00000
     54      -2.0721      2.00000
     55      -1.7657      2.00000
     56      -1.5913      2.00000
     57      -1.4518      2.00000
     58      -1.3577      2.00000
     59      -1.3134      2.00000
     60      -1.1505      2.00000
     61      -0.8260      2.00000
     62      -0.7381      2.00000
     63      -0.6952      2.00000
     64      -0.6423      2.00000
     65      -0.5475      2.00000
     66      -0.5327      2.00000
     67      -0.4336      2.00000
     68      -0.4288      2.00000
     69      -0.3934      2.00000
     70      -0.3660      2.00000
     71      -0.3163      2.00000
     72      -0.1641      2.00000
     73       2.1021      2.00000
     74       2.1936      2.00000
     75       2.2857      2.00000
     76       2.3778      2.00000
     77       2.4416      2.00000
     78       2.4862      2.00000
     79       3.6681      0.00000
     80       3.8980      0.00000
     81       4.1315      0.00000
     82       4.1562      0.00000
     83       4.3853      0.00000
     84       4.6268      0.00000
     85       5.0379      0.00000
     86       5.1861      0.00000
     87       5.2880      0.00000
     88       5.3707      0.00000
     89       5.3888      0.00000
     90       5.4628      0.00000
     91       5.4975      0.00000
     92       5.6612      0.00000
     93       5.7083      0.00000
     94       5.7507      0.00000
     95       5.8284      0.00000
     96       5.9193      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4842      2.00000
      2     -59.3778      2.00000
      3     -59.2872      2.00000
      4     -59.1951      2.00000
      5     -59.1710      2.00000
      6     -59.1070      2.00000
      7     -28.3665      2.00000
      8     -28.2787      2.00000
      9     -28.2638      2.00000
     10     -28.1762      2.00000
     11     -28.1727      2.00000
     12     -28.1606      2.00000
     13     -28.0848      2.00000
     14     -28.0808      2.00000
     15     -28.0574      2.00000
     16     -28.0503      2.00000
     17     -27.9930      2.00000
     18     -27.9900      2.00000
     19     -27.9662      2.00000
     20     -27.9658      2.00000
     21     -27.9055      2.00000
     22     -27.8743      2.00000
     23     -27.8477      2.00000
     24     -27.7868      2.00000
     25     -12.1648      2.00000
     26     -12.0500      2.00000
     27     -11.9622      2.00000
     28     -11.8745      2.00000
     29     -11.7863      2.00000
     30     -11.7602      2.00000
     31     -11.7283      2.00000
     32     -11.6513      2.00000
     33     -11.5616      2.00000
     34     -11.4644      2.00000
     35     -11.4125      2.00000
     36     -11.3438      2.00000
     37      -3.7851      2.00000
     38      -3.6267      2.00000
     39      -3.5734      2.00000
     40      -3.4626      2.00000
     41      -3.3693      2.00000
     42      -3.3262      2.00000
     43      -3.2565      2.00000
     44      -3.2361      2.00000
     45      -3.1632      2.00000
     46      -3.0637      2.00000
     47      -3.0026      2.00000
     48      -2.8178      2.00000
     49      -2.7781      2.00000
     50      -2.6673      2.00000
     51      -2.6429      2.00000
     52      -2.6152      2.00000
     53      -2.5370      2.00000
     54      -2.4259      2.00000
     55      -1.9592      2.00000
     56      -1.7760      2.00000
     57      -1.6465      2.00000
     58      -1.5277      2.00000
     59      -1.5260      2.00000
     60      -1.3795      2.00000
     61      -1.1935      2.00000
     62      -1.0973      2.00000
     63      -1.0050      2.00000
     64      -0.9122      2.00000
     65      -0.9003      2.00000
     66      -0.7967      2.00000
     67      -0.7648      2.00000
     68      -0.7408      2.00000
     69      -0.6212      2.00000
     70      -0.5633      2.00000
     71      -0.5094      2.00000
     72      -0.3468      2.00000
     73       2.0883      2.00000
     74       2.1859      2.00000
     75       2.2783      2.00000
     76       2.3712      2.00000
     77       2.4314      2.00000
     78       2.4824      2.00000
     79       3.8050      0.00000
     80       4.0282      0.00000
     81       4.2632      0.00000
     82       4.3329      0.00000
     83       4.5291      0.00000
     84       4.8018      0.00000
     85       5.1283      0.00000
     86       5.2911      0.00000
     87       5.3844      0.00000
     88       5.4649      0.00000
     89       5.4799      0.00000
     90       5.5989      0.00000
     91       5.8843      0.00000
     92       6.0253      0.00000
     93       6.1142      0.00000
     94       6.1652      0.00000
     95       6.2007      0.00000
     96       6.2658      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4829      2.00000
      2     -59.3765      2.00000
      3     -59.2859      2.00000
      4     -59.1938      2.00000
      5     -59.1697      2.00000
      6     -59.1057      2.00000
      7     -28.3575      2.00000
      8     -28.3048      2.00000
      9     -28.2548      2.00000
     10     -28.2023      2.00000
     11     -28.1755      2.00000
     12     -28.1636      2.00000
     13     -28.1109      2.00000
     14     -28.0724      2.00000
     15     -28.0717      2.00000
     16     -28.0414      2.00000
     17     -28.0192      2.00000
     18     -27.9919      2.00000
     19     -27.9811      2.00000
     20     -27.9810      2.00000
     21     -27.9316      2.00000
     22     -27.8893      2.00000
     23     -27.8626      2.00000
     24     -27.8018      2.00000
     25     -11.9031      2.00000
     26     -11.7955      2.00000
     27     -11.7135      2.00000
     28     -11.6482      2.00000
     29     -11.5996      2.00000
     30     -11.5353      2.00000
     31     -11.5092      2.00000
     32     -11.4798      2.00000
     33     -11.4158      2.00000
     34     -11.3299      2.00000
     35     -11.2755      2.00000
     36     -11.2200      2.00000
     37      -4.0775      2.00000
     38      -4.0174      2.00000
     39      -3.9242      2.00000
     40      -3.8323      2.00000
     41      -3.6920      2.00000
     42      -3.6810      2.00000
     43      -3.5206      2.00000
     44      -3.4539      2.00000
     45      -3.3686      2.00000
     46      -3.2847      2.00000
     47      -3.1246      2.00000
     48      -3.0452      2.00000
     49      -3.0284      2.00000
     50      -2.8562      2.00000
     51      -2.7092      2.00000
     52      -2.5674      2.00000
     53      -2.5572      2.00000
     54      -2.3624      2.00000
     55      -2.0147      2.00000
     56      -1.8678      2.00000
     57      -1.7699      2.00000
     58      -1.6668      2.00000
     59      -1.6143      2.00000
     60      -1.5328      2.00000
     61      -1.5114      2.00000
     62      -1.4041      2.00000
     63      -1.3079      2.00000
     64      -1.2007      2.00000
     65      -1.1054      2.00000
     66      -1.0844      2.00000
     67      -1.0603      2.00000
     68      -0.9190      2.00000
     69      -0.8004      2.00000
     70      -0.7303      2.00000
     71      -0.6873      2.00000
     72      -0.5267      2.00000
     73       2.1043      2.00000
     74       2.1986      2.00000
     75       2.2917      2.00000
     76       2.3832      2.00000
     77       2.4382      2.00000
     78       2.4891      2.00000
     79       4.1399      0.00000
     80       4.3389      0.00000
     81       4.5440      0.00000
     82       4.6777      0.00000
     83       4.7858      0.00000
     84       5.0477      0.00000
     85       5.2057      0.00000
     86       5.3288      0.00000
     87       5.4301      0.00000
     88       5.5258      0.00000
     89       5.5329      0.00000
     90       5.6736      0.00000
     91       6.1451      0.00000
     92       6.2735      0.00000
     93       6.3524      0.00000
     94       6.4474      0.00000
     95       6.4955      0.00000
     96       6.5857      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3756      2.00000
      3     -59.2850      2.00000
      4     -59.1928      2.00000
      5     -59.1687      2.00000
      6     -59.1047      2.00000
      7     -28.3508      2.00000
      8     -28.3237      2.00000
      9     -28.2480      2.00000
     10     -28.2214      2.00000
     11     -28.1868      2.00000
     12     -28.1569      2.00000
     13     -28.1299      2.00000
     14     -28.0837      2.00000
     15     -28.0650      2.00000
     16     -28.0382      2.00000
     17     -28.0347      2.00000
     18     -28.0108      2.00000
     19     -27.9925      2.00000
     20     -27.9743      2.00000
     21     -27.9506      2.00000
     22     -27.9007      2.00000
     23     -27.8740      2.00000
     24     -27.8131      2.00000
     25     -11.6875      2.00000
     26     -11.5888      2.00000
     27     -11.5281      2.00000
     28     -11.4857      2.00000
     29     -11.4359      2.00000
     30     -11.3945      2.00000
     31     -11.3404      2.00000
     32     -11.3067      2.00000
     33     -11.2765      2.00000
     34     -11.2177      2.00000
     35     -11.1667      2.00000
     36     -11.1233      2.00000
     37      -4.4231      2.00000
     38      -4.3448      2.00000
     39      -4.2558      2.00000
     40      -4.1624      2.00000
     41      -4.0244      2.00000
     42      -4.0201      2.00000
     43      -3.7913      2.00000
     44      -3.7203      2.00000
     45      -3.6386      2.00000
     46      -3.5415      2.00000
     47      -3.3783      2.00000
     48      -3.3723      2.00000
     49      -2.8879      2.00000
     50      -2.7323      2.00000
     51      -2.6006      2.00000
     52      -2.4538      2.00000
     53      -2.3806      2.00000
     54      -2.2581      2.00000
     55      -2.0318      2.00000
     56      -1.9419      2.00000
     57      -1.8482      2.00000
     58      -1.7565      2.00000
     59      -1.7336      2.00000
     60      -1.6597      2.00000
     61      -1.6378      2.00000
     62      -1.6043      2.00000
     63      -1.4993      2.00000
     64      -1.3892      2.00000
     65      -1.3197      2.00000
     66      -1.2544      2.00000
     67      -1.2135      2.00000
     68      -1.0506      2.00000
     69      -0.9354      2.00000
     70      -0.8513      2.00000
     71      -0.8276      2.00000
     72      -0.6780      2.00000
     73       2.1446      2.00000
     74       2.2468      2.00000
     75       2.3399      2.00000
     76       2.4319      2.00000
     77       2.4848      2.00000
     78       2.5441      2.00000
     79       4.5758      0.00000
     80       4.7369      0.00000
     81       4.8902      0.00000
     82       5.0546      0.00000
     83       5.1210      0.00000
     84       5.1538      0.00000
     85       5.3097      0.00000
     86       5.4190      0.00000
     87       5.4714      0.00000
     88       5.5607      0.00000
     89       5.5700      0.00000
     90       5.7257      0.00000
     91       6.0063      0.00000
     92       6.1535      0.00000
     93       6.2849      0.00000
     94       6.4258      0.00000
     95       6.5178      0.00000
     96       6.6358      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3750      2.00000
      3     -59.2844      2.00000
      4     -59.1923      2.00000
      5     -59.1682      2.00000
      6     -59.1042      2.00000
      7     -28.3472      2.00000
      8     -28.3337      2.00000
      9     -28.2444      2.00000
     10     -28.2313      2.00000
     11     -28.1928      2.00000
     12     -28.1533      2.00000
     13     -28.1399      2.00000
     14     -28.0898      2.00000
     15     -28.0614      2.00000
     16     -28.0481      2.00000
     17     -28.0311      2.00000
     18     -28.0207      2.00000
     19     -27.9985      2.00000
     20     -27.9707      2.00000
     21     -27.9606      2.00000
     22     -27.9067      2.00000
     23     -27.8800      2.00000
     24     -27.8192      2.00000
     25     -11.5617      2.00000
     26     -11.4716      2.00000
     27     -11.4413      2.00000
     28     -11.3891      2.00000
     29     -11.3589      2.00000
     30     -11.2963      2.00000
     31     -11.2664      2.00000
     32     -11.1995      2.00000
     33     -11.1922      2.00000
     34     -11.1447      2.00000
     35     -11.1060      2.00000
     36     -11.0693      2.00000
     37      -4.6155      2.00000
     38      -4.5296      2.00000
     39      -4.4417      2.00000
     40      -4.3474      2.00000
     41      -4.2128      2.00000
     42      -4.2030      2.00000
     43      -3.9574      2.00000
     44      -3.8814      2.00000
     45      -3.7967      2.00000
     46      -3.6981      2.00000
     47      -3.5478      2.00000
     48      -3.5420      2.00000
     49      -2.7675      2.00000
     50      -2.6288      2.00000
     51      -2.5138      2.00000
     52      -2.3849      2.00000
     53      -2.2849      2.00000
     54      -2.1945      2.00000
     55      -2.0620      2.00000
     56      -1.9827      2.00000
     57      -1.9150      2.00000
     58      -1.8447      2.00000
     59      -1.7849      2.00000
     60      -1.7355      2.00000
     61      -1.6787      2.00000
     62      -1.6611      2.00000
     63      -1.5722      2.00000
     64      -1.4722      2.00000
     65      -1.4258      2.00000
     66      -1.3401      2.00000
     67      -1.2876      2.00000
     68      -1.1199      2.00000
     69      -1.0083      2.00000
     70      -0.9150      2.00000
     71      -0.9036      2.00000
     72      -0.7715      2.00000
     73       2.1839      2.00000
     74       2.2942      2.00000
     75       2.3885      2.00000
     76       2.4826      2.00000
     77       2.5367      2.00000
     78       2.6049      2.00000
     79       4.8892      0.00000
     80       5.0274      0.00000
     81       5.1291      0.00000
     82       5.2071      0.00000
     83       5.2656      0.00000
     84       5.3732      0.00000
     85       5.4824      0.00000
     86       5.5285      0.00000
     87       5.5748      0.00000
     88       5.5874      0.00000
     89       5.6214      0.00000
     90       5.7895      0.00000
     91       5.9926      0.00000
     92       6.0926      0.00000
     93       6.1864      0.00000
     94       6.2664      0.00000
     95       6.3506      0.00000
     96       6.4516      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4829      2.00000
      2     -59.3766      2.00000
      3     -59.2860      2.00000
      4     -59.1939      2.00000
      5     -59.1697      2.00000
      6     -59.1057      2.00000
      7     -28.3579      2.00000
      8     -28.2977      2.00000
      9     -28.2551      2.00000
     10     -28.1952      2.00000
     11     -28.1809      2.00000
     12     -28.1640      2.00000
     13     -28.1038      2.00000
     14     -28.0779      2.00000
     15     -28.0721      2.00000
     16     -28.0417      2.00000
     17     -28.0121      2.00000
     18     -27.9866      2.00000
     19     -27.9848      2.00000
     20     -27.9813      2.00000
     21     -27.9245      2.00000
     22     -27.8948      2.00000
     23     -27.8681      2.00000
     24     -27.8073      2.00000
     25     -11.9173      2.00000
     26     -11.8090      2.00000
     27     -11.7264      2.00000
     28     -11.6587      2.00000
     29     -11.6099      2.00000
     30     -11.5431      2.00000
     31     -11.5223      2.00000
     32     -11.4888      2.00000
     33     -11.4226      2.00000
     34     -11.3356      2.00000
     35     -11.2815      2.00000
     36     -11.2249      2.00000
     37      -3.9316      2.00000
     38      -3.8771      2.00000
     39      -3.7858      2.00000
     40      -3.6931      2.00000
     41      -3.5602      2.00000
     42      -3.5367      2.00000
     43      -3.4434      2.00000
     44      -3.3652      2.00000
     45      -3.2784      2.00000
     46      -3.2223      2.00000
     47      -3.1096      2.00000
     48      -2.9792      2.00000
     49      -2.9404      2.00000
     50      -2.8418      2.00000
     51      -2.7203      2.00000
     52      -2.5969      2.00000
     53      -2.5889      2.00000
     54      -2.4311      2.00000
     55      -2.0978      2.00000
     56      -1.9672      2.00000
     57      -1.8786      2.00000
     58      -1.7785      2.00000
     59      -1.7452      2.00000
     60      -1.6777      2.00000
     61      -1.6514      2.00000
     62      -1.5786      2.00000
     63      -1.4893      2.00000
     64      -1.3907      2.00000
     65      -1.2937      2.00000
     66      -1.2604      2.00000
     67      -1.0741      2.00000
     68      -0.9102      2.00000
     69      -0.7911      2.00000
     70      -0.7120      2.00000
     71      -0.6738      2.00000
     72      -0.5136      2.00000
     73       2.2043      2.00000
     74       2.2990      2.00000
     75       2.3919      2.00000
     76       2.4839      2.00000
     77       2.5387      2.00000
     78       2.5892      2.00000
     79       3.9954      0.00000
     80       4.2044      0.00000
     81       4.4266      0.00000
     82       4.5570      0.00000
     83       4.6891      0.00000
     84       4.9759      0.00000
     85       5.1280      0.00000
     86       5.2528      0.00000
     87       5.3593      0.00000
     88       5.4534      0.00000
     89       5.4609      0.00000
     90       5.5906      0.00000
     91       6.3189      0.00000
     92       6.3859      0.00000
     93       6.4694      0.00000
     94       6.5501      0.00000
     95       6.6004      0.00000
     96       6.6715      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4819      2.00000
      2     -59.3756      2.00000
      3     -59.2850      2.00000
      4     -59.1928      2.00000
      5     -59.1687      2.00000
      6     -59.1047      2.00000
      7     -28.3508      2.00000
      8     -28.3108      2.00000
      9     -28.2480      2.00000
     10     -28.2084      2.00000
     11     -28.1998      2.00000
     12     -28.1569      2.00000
     13     -28.1170      2.00000
     14     -28.0968      2.00000
     15     -28.0650      2.00000
     16     -28.0347      2.00000
     17     -28.0253      2.00000
     18     -28.0055      2.00000
     19     -27.9979      2.00000
     20     -27.9742      2.00000
     21     -27.9377      2.00000
     22     -27.9137      2.00000
     23     -27.8870      2.00000
     24     -27.8262      2.00000
     25     -11.6959      2.00000
     26     -11.5959      2.00000
     27     -11.5329      2.00000
     28     -11.4905      2.00000
     29     -11.4382      2.00000
     30     -11.3988      2.00000
     31     -11.3419      2.00000
     32     -11.3132      2.00000
     33     -11.2786      2.00000
     34     -11.2182      2.00000
     35     -11.1674      2.00000
     36     -11.1228      2.00000
     37      -4.1701      2.00000
     38      -4.1102      2.00000
     39      -4.0184      2.00000
     40      -3.9266      2.00000
     41      -3.7933      2.00000
     42      -3.7837      2.00000
     43      -3.6395      2.00000
     44      -3.5800      2.00000
     45      -3.5060      2.00000
     46      -3.4115      2.00000
     47      -3.2635      2.00000
     48      -3.2301      2.00000
     49      -2.9257      2.00000
     50      -2.7770      2.00000
     51      -2.6572      2.00000
     52      -2.5463      2.00000
     53      -2.4144      2.00000
     54      -2.4090      2.00000
     55      -2.1739      2.00000
     56      -2.1268      2.00000
     57      -2.0537      2.00000
     58      -2.0178      2.00000
     59      -1.9641      2.00000
     60      -1.9314      2.00000
     61      -1.8881      2.00000
     62      -1.8657      2.00000
     63      -1.8279      2.00000
     64      -1.7518      2.00000
     65      -1.6974      2.00000
     66      -1.6449      2.00000
     67      -1.1985      2.00000
     68      -1.0439      2.00000
     69      -0.9307      2.00000
     70      -0.8315      2.00000
     71      -0.8204      2.00000
     72      -0.6704      2.00000
     73       2.3391      2.00000
     74       2.4326      2.00000
     75       2.5255      2.00000
     76       2.6166      2.00000
     77       2.6681      2.00000
     78       2.7189      2.00000
     79       4.3580      0.00000
     80       4.5252      0.00000
     81       4.6909      0.00000
     82       4.8819      0.00000
     83       4.9213      0.00000
     84       4.9965      0.00000
     85       5.1575      0.00000
     86       5.2208      0.00000
     87       5.3164      0.00000
     88       5.4038      0.00000
     89       5.4370      0.00000
     90       5.5894      0.00000
     91       6.3379      0.00000
     92       6.4606      0.00000
     93       6.5347      0.00000
     94       6.6363      0.00000
     95       6.6815      0.00000
     96       6.7890      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4812      2.00000
      2     -59.3749      2.00000
      3     -59.2843      2.00000
      4     -59.1922      2.00000
      5     -59.1681      2.00000
      6     -59.1040      2.00000
      7     -28.3462      2.00000
      8     -28.3183      2.00000
      9     -28.2434      2.00000
     10     -28.2159      2.00000
     11     -28.2133      2.00000
     12     -28.1523      2.00000
     13     -28.1245      2.00000
     14     -28.1104      2.00000
     15     -28.0604      2.00000
     16     -28.0327      2.00000
     17     -28.0301      2.00000
     18     -28.0191      2.00000
     19     -28.0053      2.00000
     20     -27.9696      2.00000
     21     -27.9452      2.00000
     22     -27.9273      2.00000
     23     -27.9005      2.00000
     24     -27.8397      2.00000
     25     -11.5375      2.00000
     26     -11.4477      2.00000
     27     -11.4216      2.00000
     28     -11.3689      2.00000
     29     -11.3374      2.00000
     30     -11.2756      2.00000
     31     -11.2453      2.00000
     32     -11.1805      2.00000
     33     -11.1678      2.00000
     34     -11.1227      2.00000
     35     -11.0888      2.00000
     36     -11.0524      2.00000
     37      -4.3444      2.00000
     38      -4.2670      2.00000
     39      -4.1791      2.00000
     40      -4.0866      2.00000
     41      -3.9471      2.00000
     42      -3.9466      2.00000
     43      -3.8173      2.00000
     44      -3.7616      2.00000
     45      -3.6770      2.00000
     46      -3.5810      2.00000
     47      -3.4404      2.00000
     48      -3.4294      2.00000
     49      -2.8085      2.00000
     50      -2.6859      2.00000
     51      -2.5947      2.00000
     52      -2.5127      2.00000
     53      -2.3973      2.00000
     54      -2.3836      2.00000
     55      -2.3014      2.00000
     56      -2.2938      2.00000
     57      -2.2296      2.00000
     58      -2.1732      2.00000
     59      -2.1189      2.00000
     60      -2.0572      2.00000
     61      -1.9864      2.00000
     62      -1.9670      2.00000
     63      -1.9433      2.00000
     64      -1.9425      2.00000
     65      -1.8792      2.00000
     66      -1.8135      2.00000
     67      -1.2762      2.00000
     68      -1.1287      2.00000
     69      -1.0248      2.00000
     70      -0.9230      2.00000
     71      -0.9082      2.00000
     72      -0.7879      2.00000
     73       2.4597      2.00000
     74       2.5658      2.00000
     75       2.6591      2.00000
     76       2.7517      2.00000
     77       2.8039      2.00000
     78       2.8672      2.00000
     79       4.7349      0.00000
     80       4.8289      0.00000
     81       4.9182      0.00000
     82       4.9598      0.00000
     83       5.0385      0.00000
     84       5.1711      0.00000
     85       5.3020      0.00000
     86       5.3408      0.00000
     87       5.3481      0.00000
     88       5.3916      0.00000
     89       5.4713      0.00000
     90       5.6093      0.00000
     91       6.0552      0.00000
     92       6.1460      0.00000
     93       6.2662      0.00000
     94       6.3752      0.00000
     95       6.4742      0.00000
     96       6.4778      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4810      2.00000
      2     -59.3747      2.00000
      3     -59.2841      2.00000
      4     -59.1919      2.00000
      5     -59.1678      2.00000
      6     -59.1038      2.00000
      7     -28.3446      2.00000
      8     -28.3206      2.00000
      9     -28.2418      2.00000
     10     -28.2183      2.00000
     11     -28.2182      2.00000
     12     -28.1507      2.00000
     13     -28.1268      2.00000
     14     -28.1153      2.00000
     15     -28.0588      2.00000
     16     -28.0351      2.00000
     17     -28.0285      2.00000
     18     -28.0240      2.00000
     19     -28.0077      2.00000
     20     -27.9680      2.00000
     21     -27.9475      2.00000
     22     -27.9322      2.00000
     23     -27.9054      2.00000
     24     -27.8447      2.00000
     25     -11.4782      2.00000
     26     -11.3983      2.00000
     27     -11.3803      2.00000
     28     -11.3374      2.00000
     29     -11.2888      2.00000
     30     -11.2425      2.00000
     31     -11.1977      2.00000
     32     -11.1505      2.00000
     33     -11.1155      2.00000
     34     -11.0863      2.00000
     35     -11.0606      2.00000
     36     -11.0255      2.00000
     37      -4.4081      2.00000
     38      -4.3234      2.00000
     39      -4.2364      2.00000
     40      -4.1433      2.00000
     41      -4.0041      2.00000
     42      -4.0007      2.00000
     43      -3.8845      2.00000
     44      -3.8267      2.00000
     45      -3.7397      2.00000
     46      -3.6434      2.00000
     47      -3.5050      2.00000
     48      -3.5003      2.00000
     49      -2.7827      2.00000
     50      -2.6341      2.00000
     51      -2.5770      2.00000
     52      -2.5185      2.00000
     53      -2.4810      2.00000
     54      -2.3961      2.00000
     55      -2.3369      2.00000
     56      -2.3147      2.00000
     57      -2.2794      2.00000
     58      -2.2241      2.00000
     59      -2.1988      2.00000
     60      -2.0801      2.00000
     61      -2.0128      2.00000
     62      -1.9995      2.00000
     63      -1.9911      2.00000
     64      -1.9757      2.00000
     65      -1.8983      2.00000
     66      -1.8423      2.00000
     67      -1.3034      2.00000
     68      -1.1567      2.00000
     69      -1.0584      2.00000
     70      -0.9592      2.00000
     71      -0.9345      2.00000
     72      -0.8337      2.00000
     73       2.5135      2.00000
     74       2.6250      2.00000
     75       2.7197      2.00000
     76       2.8140      2.00000
     77       2.8675      2.00000
     78       2.9379      2.00000
     79       4.7749      0.00000
     80       4.8844      0.00000
     81       4.9606      0.00000
     82       5.0619      0.00000
     83       5.2741      0.00000
     84       5.2929      0.00000
     85       5.3211      0.00000
     86       5.3520      0.00000
     87       5.4448      0.00000
     88       5.5619      0.00000
     89       5.5959      0.00000
     90       5.6299      0.00000
     91       5.8413      0.00000
     92       5.9004      0.00000
     93       6.0553      0.00000
     94       6.1485      0.00000
     95       6.3107      0.00000
     96       6.3143      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4812      2.00000
      2     -59.3748      2.00000
      3     -59.2842      2.00000
      4     -59.1921      2.00000
      5     -59.1680      2.00000
      6     -59.1040      2.00000
      7     -28.3459      2.00000
      8     -28.3101      2.00000
      9     -28.2431      2.00000
     10     -28.2232      2.00000
     11     -28.2077      2.00000
     12     -28.1519      2.00000
     13     -28.1203      2.00000
     14     -28.1163      2.00000
     15     -28.0600      2.00000
     16     -28.0298      2.00000
     17     -28.0290      2.00000
     18     -28.0246      2.00000
     19     -27.9972      2.00000
     20     -27.9693      2.00000
     21     -27.9372      2.00000
     22     -27.9370      2.00000
     23     -27.9104      2.00000
     24     -27.8496      2.00000
     25     -11.5298      2.00000
     26     -11.4400      2.00000
     27     -11.4149      2.00000
     28     -11.3621      2.00000
     29     -11.3301      2.00000
     30     -11.2687      2.00000
     31     -11.2380      2.00000
     32     -11.1740      2.00000
     33     -11.1598      2.00000
     34     -11.1150      2.00000
     35     -11.0829      2.00000
     36     -11.0464      2.00000
     37      -4.1841      2.00000
     38      -4.1206      2.00000
     39      -4.0336      2.00000
     40      -3.9410      2.00000
     41      -3.8103      2.00000
     42      -3.7962      2.00000
     43      -3.7378      2.00000
     44      -3.6984      2.00000
     45      -3.6150      2.00000
     46      -3.5189      2.00000
     47      -3.3929      2.00000
     48      -3.3679      2.00000
     49      -2.8801      2.00000
     50      -2.7955      2.00000
     51      -2.6914      2.00000
     52      -2.6670      2.00000
     53      -2.5621      2.00000
     54      -2.5297      2.00000
     55      -2.4086      2.00000
     56      -2.3852      2.00000
     57      -2.3634      2.00000
     58      -2.3012      2.00000
     59      -2.2288      2.00000
     60      -2.1701      2.00000
     61      -2.1027      2.00000
     62      -2.1007      2.00000
     63      -2.0890      2.00000
     64      -2.0306      2.00000
     65      -1.9920      2.00000
     66      -1.9572      2.00000
     67      -1.2645      2.00000
     68      -1.1297      2.00000
     69      -1.0274      2.00000
     70      -0.9278      2.00000
     71      -0.9046      2.00000
     72      -0.7932      2.00000
     73       2.5852      2.00000
     74       2.6846      2.00000
     75       2.7767      2.00000
     76       2.8684      2.00000
     77       2.9199      2.00000
     78       2.9746      2.00000
     79       4.6504      0.00000
     80       4.7076      0.00000
     81       4.8207      0.00000
     82       4.8434      0.00000
     83       4.9346      0.00000
     84       5.0623      0.00000
     85       5.1953      0.00000
     86       5.2098      0.00000
     87       5.2603      0.00000
     88       5.2730      0.00000
     89       5.3512      0.00000
     90       5.5044      0.00000
     91       6.1041      0.00000
     92       6.2608      0.00000
     93       6.3748      0.00000
     94       6.4636      0.00000
     95       6.4689      0.00000
     96       6.5799      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4808      2.00000
      2     -59.3745      2.00000
      3     -59.2839      2.00000
      4     -59.1917      2.00000
      5     -59.1676      2.00000
      6     -59.1036      2.00000
      7     -28.3432      2.00000
      8     -28.3063      2.00000
      9     -28.2404      2.00000
     10     -28.2391      2.00000
     11     -28.2039      2.00000
     12     -28.1493      2.00000
     13     -28.1362      2.00000
     14     -28.1125      2.00000
     15     -28.0574      2.00000
     16     -28.0449      2.00000
     17     -28.0271      2.00000
     18     -28.0207      2.00000
     19     -27.9933      2.00000
     20     -27.9666      2.00000
     21     -27.9531      2.00000
     22     -27.9332      2.00000
     23     -27.9263      2.00000
     24     -27.8656      2.00000
     25     -11.4338      2.00000
     26     -11.3647      2.00000
     27     -11.3444      2.00000
     28     -11.3111      2.00000
     29     -11.2497      2.00000
     30     -11.2162      2.00000
     31     -11.1586      2.00000
     32     -11.1248      2.00000
     33     -11.0752      2.00000
     34     -11.0560      2.00000
     35     -11.0361      2.00000
     36     -11.0001      2.00000
     37      -4.1583      2.00000
     38      -4.0855      2.00000
     39      -4.0036      2.00000
     40      -3.9124      2.00000
     41      -3.7919      2.00000
     42      -3.7790      2.00000
     43      -3.7604      2.00000
     44      -3.7585      2.00000
     45      -3.6666      2.00000
     46      -3.5705      2.00000
     47      -3.4619      2.00000
     48      -3.4431      2.00000
     49      -3.0089      2.00000
     50      -2.9774      2.00000
     51      -2.8934      2.00000
     52      -2.8046      2.00000
     53      -2.7075      2.00000
     54      -2.6714      2.00000
     55      -2.6048      2.00000
     56      -2.6021      2.00000
     57      -2.5030      2.00000
     58      -2.4340      2.00000
     59      -2.3873      2.00000
     60      -2.2019      2.00000
     61      -2.1941      2.00000
     62      -2.1628      2.00000
     63      -2.1316      2.00000
     64      -2.1078      2.00000
     65      -2.0239      2.00000
     66      -1.9657      2.00000
     67      -1.2917      2.00000
     68      -1.1733      2.00000
     69      -1.0809      2.00000
     70      -0.9868      2.00000
     71      -0.9423      2.00000
     72      -0.8683      2.00000
     73       2.7713      2.00000
     74       2.8763      2.00000
     75       2.9691      2.00000
     76       3.0616      2.00000
     77       3.1171      2.00000
     78       3.1782      2.00000
     79       4.6703      0.00000
     80       4.7253      0.00000
     81       4.8040      0.00000
     82       4.8990      0.00000
     83       5.0597      0.00000
     84       5.1042      0.00000
     85       5.1410      0.00000
     86       5.1739      0.00000
     87       5.2385      0.00000
     88       5.3573      0.00000
     89       5.3651      0.00000
     90       5.3908      0.00000
     91       5.7832      0.00000
     92       5.9909      0.00000
     93       6.0745      0.00000
     94       6.2871      0.00000
     95       6.3226      0.00000
     96       6.3385      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4807      2.00000
      2     -59.3743      2.00000
      3     -59.2837      2.00000
      4     -59.1916      2.00000
      5     -59.1675      2.00000
      6     -59.1034      2.00000
      7     -28.3422      2.00000
      8     -28.2973      2.00000
      9     -28.2529      2.00000
     10     -28.2393      2.00000
     11     -28.1950      2.00000
     12     -28.1499      2.00000
     13     -28.1482      2.00000
     14     -28.1036      2.00000
     15     -28.0586      2.00000
     16     -28.0563      2.00000
     17     -28.0261      2.00000
     18     -28.0118      2.00000
     19     -27.9844      2.00000
     20     -27.9668      2.00000
     21     -27.9656      2.00000
     22     -27.9400      2.00000
     23     -27.9243      2.00000
     24     -27.8793      2.00000
     25     -11.3954      2.00000
     26     -11.3399      2.00000
     27     -11.3194      2.00000
     28     -11.2861      2.00000
     29     -11.2223      2.00000
     30     -11.1919      2.00000
     31     -11.1309      2.00000
     32     -11.1012      2.00000
     33     -11.0429      2.00000
     34     -11.0363      2.00000
     35     -11.0173      2.00000
     36     -10.9790      2.00000
     37      -3.9896      2.00000
     38      -3.9775      2.00000
     39      -3.8871      2.00000
     40      -3.7934      2.00000
     41      -3.7495      2.00000
     42      -3.7307      2.00000
     43      -3.6742      2.00000
     44      -3.6324      2.00000
     45      -3.6080      2.00000
     46      -3.5183      2.00000
     47      -3.4728      2.00000
     48      -3.4418      2.00000
     49      -3.2341      2.00000
     50      -3.2237      2.00000
     51      -3.1370      2.00000
     52      -3.0349      2.00000
     53      -2.9181      2.00000
     54      -2.8680      2.00000
     55      -2.7938      2.00000
     56      -2.6906      2.00000
     57      -2.6004      2.00000
     58      -2.5195      2.00000
     59      -2.3987      2.00000
     60      -2.2797      2.00000
     61      -2.2391      2.00000
     62      -2.2143      2.00000
     63      -2.1266      2.00000
     64      -2.1200      2.00000
     65      -2.0379      2.00000
     66      -1.9729      2.00000
     67      -1.2900      2.00000
     68      -1.1903      2.00000
     69      -1.1005      2.00000
     70      -1.0088      2.00000
     71      -0.9535      2.00000
     72      -0.8993      2.00000
     73       2.9289      2.00000
     74       3.0265      2.00000
     75       3.1186      2.00000
     76       3.2096      2.00000
     77       3.2700      2.00000
     78       3.3238      2.00000
     79       4.6053      0.00000
     80       4.6746      0.00000
     81       4.7590      0.00000
     82       4.8539      0.00000
     83       4.9196      0.00000
     84       5.0223      0.00000
     85       5.0898      0.00000
     86       5.1125      0.00000
     87       5.1280      0.00000
     88       5.2006      0.00000
     89       5.2401      0.00000
     90       5.2956      0.00000
     91       5.8907      0.00000
     92       6.0078      0.00000
     93       6.0354      0.00000
     94       6.1853      0.00000
     95       6.2466      0.00000
     96       6.4581      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 65.817  69.440  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.440  73.266  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.006  -0.000  -0.000  22.665  -0.000  -0.000
  0.081   0.086  -0.000  17.006   0.000  -0.000  22.665   0.000
  0.000   0.000  -0.000   0.000  17.006  -0.000   0.000  22.665
 -0.000  -0.000  22.665  -0.000  -0.000  30.216  -0.000  -0.000
  0.109   0.115  -0.000  22.665   0.000  -0.000  30.216   0.000
  0.000   0.000  -0.000   0.000  22.665  -0.000   0.000  30.216
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
 -0.000  -0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
  0.000   0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.729  -5.036  -0.000  -3.015   0.000   0.000   0.856   0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910   0.000  -0.000  -0.942   0.000   0.000   0.000  -0.032   0.000   0.000
 -0.000   0.000   3.932   0.000   0.000  -1.145   0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246  -0.000  -0.000  -1.267   0.000  -0.000   0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.932  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145  -0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.856  -0.942   0.000  -1.267   0.000   0.000   0.489   0.000   0.000   0.000  -0.072  -0.000   0.000
  0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000   0.000   0.171   0.000   0.000  -0.045   0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.438
   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   1.599   9.644
--------------------------------------------------
tot         30.557  70.075  10.535 111.167
 
    CHARGE:  cpu time    0.7077: real time    0.7088
    FORLOC:  cpu time    0.0111: real time    0.0111
    FORNL :  cpu time    6.1954: real time    6.2048
    STRESS:  cpu time   18.2749: real time   18.3036
    FORCOR:  cpu time    0.0759: real time    0.0760
    FORHAR:  cpu time    0.0244: real time    0.0244
    MIXING:  cpu time    0.0045: real time    0.0045
    OFIELD:  cpu time    0.0000: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.13335

 E6    (eV) :    -2.0277
 E8    (eV) :    -3.1057
 % E8        : 60.50
    FORVDW:  cpu time    0.0564: real time    0.0571

  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  283562.78946283562.78946************    -0.00000     0.00000    -0.00000
  Hartree286216.49257286216.49257************     0.00000    -0.00000     0.00000
  E(xc)    -663.64975  -663.64975  -665.31532    -0.00000    -0.00000     0.00000
  Local  ************************572748.96323    -0.00013     0.00000    -0.00000
  n-local  1360.42773  1369.30441  1381.63130   -25.96769     0.19880    -0.02351
  augment  -408.20885  -408.20869  -408.97533     0.00014    -0.00000     0.00000
  Kinetic  2334.33445  2385.00164  2319.79080   -73.44125    -0.57017    -1.94902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.67652    -4.67652    -4.35294    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.15885    42.15885    45.76146     0.00000     0.00000     0.00000
  in kB      75.75931    75.75931    82.23319     0.00000     0.00000     0.00000
  external pressure =       77.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      891.59
      direct lattice vectors                 reciprocal lattice vectors
     3.539272129 -0.000000000  0.000000000     0.282543971  0.163126837 -0.000000000
    -1.769636064  3.065099574  0.000000000     0.000000000  0.326253675 -0.000000000
     0.000000000  0.000000000 82.187316729     0.000000000  0.000000000  0.012167328

  length of vectors
     3.539272129  3.539272129 82.187316729     0.326253675  0.326253675  0.012167328


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.100E-06 -.471E-07 0.424E+04   0.757E-07 -.422E-07 -.424E+04   -.104E-16 0.140E-16 0.809E+00   0.790E-08 -.456E-08 -.391E-01
   0.133E-06 -.329E-07 0.292E+04   0.794E-07 -.443E-07 -.292E+04   -.694E-17 -.236E-18 -.116E+01   0.632E-08 -.365E-08 0.342E-01
   -.739E-06 0.396E-06 0.273E+04   -.151E-06 0.889E-07 -.273E+04   -.867E-18 0.282E-17 0.110E+01   0.681E-08 -.393E-08 -.366E-01
   -.713E-06 0.417E-06 0.141E+04   -.154E-06 0.904E-07 -.141E+04   0.278E-16 -.141E-16 -.113E+01   0.710E-08 -.410E-08 0.362E-01
   0.898E-06 -.587E-06 0.123E+04   0.818E-07 -.458E-07 -.123E+04   -.651E-18 0.206E-17 0.108E+01   0.687E-08 -.396E-08 -.379E-01
   0.941E-06 -.565E-06 -.936E+02   0.795E-07 -.443E-07 0.965E+02   -.208E-16 -.280E-16 -.115E+01   0.716E-08 -.413E-08 0.364E-01
   0.957E-07 -.128E-06 -.277E+03   0.737E-07 -.411E-07 0.274E+03   0.488E-18 0.141E-17 0.108E+01   0.707E-08 -.408E-08 -.405E-01
   0.902E-07 -.729E-07 -.160E+04   0.792E-07 -.442E-07 0.160E+04   0.000E+00 -.230E-18 -.113E+01   0.701E-08 -.405E-08 0.375E-01
   -.776E-06 0.391E-06 -.178E+04   -.151E-06 0.886E-07 0.178E+04   0.651E-18 0.109E-17 0.108E+01   0.724E-08 -.418E-08 -.405E-01
   -.737E-06 0.430E-06 -.310E+04   -.148E-06 0.872E-07 0.310E+04   0.000E+00 0.679E-17 -.729E+00   0.103E-07 -.597E-08 0.468E-01
   0.921E-06 -.591E-06 -.218E+04   0.765E-07 -.426E-07 0.218E+04   -.347E-17 0.140E-16 0.742E+00   0.958E-08 -.553E-08 -.457E-01
   0.962E-06 -.552E-06 -.350E+04   0.757E-07 -.422E-07 0.350E+04   0.000E+00 -.710E-17 -.795E+00   0.102E-07 -.589E-08 0.438E-01
   -.285E-05 0.161E-05 0.614E+04   -.152E-06 0.849E-07 -.614E+04   0.000E+00 0.581E-21 0.287E-02   -.318E-08 0.184E-08 -.965E-02
   0.283E-05 -.166E-05 0.355E+04   0.297E-06 -.175E-06 -.355E+04   0.000E+00 0.139E-16 -.310E-01   -.185E-08 0.107E-08 -.107E-02
   -.517E-07 0.122E-07 0.971E+03   -.153E-06 0.852E-07 -.971E+03   0.000E+00 -.518E-20 -.255E-01   -.192E-08 0.111E-08 -.356E-03
   -.286E-05 0.164E-05 -.161E+04   -.153E-06 0.855E-07 0.161E+04   0.694E-17 0.139E-16 -.281E-01   0.818E-09 -.473E-09 -.739E-03
   0.291E-05 -.166E-05 -.418E+04   0.297E-06 -.174E-06 0.418E+04   0.694E-17 -.687E-20 -.339E-01   0.531E-08 -.306E-08 0.104E-01
   -.562E-07 0.485E-07 -.487E+04   -.152E-06 0.849E-07 0.487E+04   -.347E-17 -.694E-17 0.109E-01   -.292E-08 0.169E-08 -.268E-02
 -----------------------------------------------------------------------------------------------
   0.110E-05 -.958E-06 0.313E+00   0.730E-13 -.272E-12 0.182E-11   -.385E-17 0.134E-16 -.327E+00   0.899E-07 -.519E-07 -.946E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.943363
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751595
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.719553
      1.76964      1.02170     15.67418        -0.000000      0.000000      1.750724
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.741241
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.737201
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.743176
      0.00000      0.00000     29.50328         0.000000      0.000000      1.747045
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.765091
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.024818
     -0.00000      2.04340     44.66285         0.000000     -0.000000     -2.048914
     -0.00000      2.04340     48.32253        -0.000000      0.000000      1.973895
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.041488
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.002086
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000080
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.007779
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.038058
      0.00000      0.00000     46.49002         0.000000      0.000000      0.061378
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.023053


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.57080701 eV

  energy  without entropy=     -107.57080700  energy(sigma->0) =     -107.57080700
 


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


    POTLOK:  cpu time    0.2615: real time    0.2618


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


     LOOP+:  cpu time  685.4316: real time  686.7511
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.438
   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   1.599   9.644
--------------------------------------------------
tot         30.557  70.075  10.535 111.167
 

 total amount of memory used by VASP MPI-rank0   113003. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4674. 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):      696.016
                            User time (sec):      671.209
                          System time (sec):       24.808
                         Elapsed time (sec):      697.816
  
                   Maximum memory used (kb):      235872.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87599
                          Major page faults:            0
                 Voluntary context switches:          667
