 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_d7              
  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  0.568-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.612-  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  0.590-  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_d7              

 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  0.56776218
   0.33333333  0.66666667  0.61229067
   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  0.58999395
 
 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 46.66285025
  -0.00000000  2.04339972 50.32252757
   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 48.49001938
 


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


 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   :       9907.73 KBytes
  max/ min on nodes  :       2516.52       2434.25


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


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

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

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


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


 Maximum index for non-local projection operator         1294
 Maximum index for augmentation-charges         1211 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0023: real time    0.0023


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


    POTLOK:  cpu time    0.1072: real time    0.1074
    SETDIJ:  cpu time    0.2144: real time    0.2146
     EDDAV:  cpu time   26.9320: real time   26.9847
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   27.2553: real time   27.3084

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) : 0.1242092E+04  (-0.6601565E+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  =    257007.28543760
  -Hartree energ DENC   =   -267502.29052677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68937565
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01146570
  eigenvalues    EBANDS =      -858.41230571
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1242.09183715 eV

  energy without entropy =     1242.10330285  energy(sigma->0) =     1242.09757000


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




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


     EDDAV:  cpu time   27.7891: real time   27.8459
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   27.7908: real time   27.8476

 eigenvalue-minimisations  :  9104
 total energy-change (2. order) :-0.1237585E+04  (-0.1206719E+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  =    257007.28543760
  -Hartree energ DENC   =   -267502.29052677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68937565
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00166038
  eigenvalues    EBANDS =     -2096.00706152
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.50688666 eV

  energy without entropy =        4.50854704  energy(sigma->0) =        4.50771685


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




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


     EDDAV:  cpu time   26.2043: real time   26.2580
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   26.2050: real time   26.2587

 eigenvalue-minimisations  :  8400
 total energy-change (2. order) :-0.1075673E+03  (-0.1066432E+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  =    257007.28543760
  -Hartree energ DENC   =   -267502.29052677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68937565
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.57599982
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.06039126 eV

  energy without entropy =     -103.06039126  energy(sigma->0) =     -103.06039126


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




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


     EDDAV:  cpu time   28.8847: real time   28.9485
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   28.8855: real time   28.9493

 eigenvalue-minimisations  :  9504
 total energy-change (2. order) :-0.4298176E+01  (-0.4277592E+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  =    257007.28543760
  -Hartree energ DENC   =   -267502.29052677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68937565
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.87417593
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35856738 eV

  energy without entropy =     -107.35856738  energy(sigma->0) =     -107.35856738


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




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


     EDDAV:  cpu time   29.8968: real time   29.9634
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7086: real time    0.7101
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   30.6102: real time   30.6783

 eigenvalue-minimisations  : 10016
 total energy-change (2. order) :-0.1299762E+00  (-0.1297647E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8332885 magnetization 

 Broyden mixing:
  rms(total) = 0.23304E+01    rms(broyden)= 0.23304E+01
  rms(prec ) = 0.23345E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267502.29052677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68937565
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.00415215
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48854359 eV

  energy without entropy =     -107.48854359  energy(sigma->0) =     -107.48854359


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




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


    POTLOK:  cpu time    0.0979: real time    0.0981
    SETDIJ:  cpu time    0.2350: real time    0.2354
     EDDAV:  cpu time   25.4985: real time   25.5553
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7006: real time    0.7021
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   26.5362: real time   26.5951

 eigenvalue-minimisations  :  8344
 total energy-change (2. order) : 0.1858803E+01  (-0.1140356E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7748011 magnetization 

 Broyden mixing:
  rms(total) = 0.18666E+01    rms(broyden)= 0.18666E+01
  rms(prec ) = 0.18698E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4138
  4.4138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267538.37859636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33114477
  PAW double counting   =      9723.02133823    -9266.93717648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.66138828
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62974085 eV

  energy without entropy =     -105.62974085  energy(sigma->0) =     -105.62974085


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




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


    POTLOK:  cpu time    0.0954: real time    0.0955
    SETDIJ:  cpu time    0.2232: real time    0.2235
     EDDAV:  cpu time   24.7425: real time   24.7966
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7468: real time    0.7484
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   25.8133: real time   25.8695

 eigenvalue-minimisations  :  8136
 total energy-change (2. order) : 0.2919097E+01  (-0.1170855E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4598440 magnetization 

 Broyden mixing:
  rms(total) = 0.71986E+00    rms(broyden)= 0.71986E+00
  rms(prec ) = 0.72142E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9610
  1.3605  6.5614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267623.89459506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07117619
  PAW double counting   =     10748.34278971   -10296.18042976
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2075.04452218
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71064394 eV

  energy without entropy =     -102.71064382  energy(sigma->0) =     -102.71064388


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




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


    POTLOK:  cpu time    0.0999: real time    0.1001
    SETDIJ:  cpu time    0.2238: real time    0.2240
     EDDAV:  cpu time   26.4631: real time   26.5168
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7283: real time    0.7300
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   27.5202: real time   27.5759

 eigenvalue-minimisations  :  8736
 total energy-change (2. order) : 0.3321793E-01  (-0.3307980E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2173093 magnetization 

 Broyden mixing:
  rms(total) = 0.49129E+00    rms(broyden)= 0.49128E+00
  rms(prec ) = 0.49261E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5239
  8.1350  1.2183  1.2183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267607.05723755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49000221
  PAW double counting   =     11409.61442193   -10959.28203571
  entropy T*S    EENTRO =        -0.00001158
  eigenvalues    EBANDS =     -2089.43750258
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67742601 eV

  energy without entropy =     -102.67741443  energy(sigma->0) =     -102.67742022


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




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


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.2251: real time    0.2255
     EDDAV:  cpu time   28.6595: real time   28.7223
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7043: real time    0.7058
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   29.6902: real time   29.7552

 eigenvalue-minimisations  :  9728
 total energy-change (2. order) :-0.1523790E+00  (-0.4684571E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0882878 magnetization 

 Broyden mixing:
  rms(total) = 0.36011E+00    rms(broyden)= 0.36011E+00
  rms(prec ) = 0.36196E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4537
  9.1149  1.0475  1.8263  1.8263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267599.98879253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32755651
  PAW double counting   =     11852.94806006   -11403.29900898
  entropy T*S    EENTRO =        -0.00001216
  eigenvalues    EBANDS =     -2095.81254515
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.82980499 eV

  energy without entropy =     -102.82979283  energy(sigma->0) =     -102.82979891


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




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


    POTLOK:  cpu time    0.0957: real time    0.0958
    SETDIJ:  cpu time    0.2251: real time    0.2253
     EDDAV:  cpu time   25.1592: real time   25.2135
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7023: real time    0.7037
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   26.1874: real time   26.2435

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.1765472E+00  (-0.1555136E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1240961 magnetization 

 Broyden mixing:
  rms(total) = 0.24766E+00    rms(broyden)= 0.24766E+00
  rms(prec ) = 0.24906E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6873
  9.8655  4.5777  2.0168  0.9884  0.9884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267587.95805868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56661983
  PAW double counting   =     12188.81898714   -11738.68775674
  entropy T*S    EENTRO =        -0.00000067
  eigenvalues    EBANDS =     -2108.38798591
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65325776 eV

  energy without entropy =     -102.65325709  energy(sigma->0) =     -102.65325742


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




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


    POTLOK:  cpu time    0.0924: real time    0.0926
    SETDIJ:  cpu time    0.2260: real time    0.2265
     EDDAV:  cpu time   24.8094: real time   24.8641
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6482: real time    0.6496
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   25.7808: real time   25.8375

 eigenvalue-minimisations  :  8064
 total energy-change (2. order) : 0.2202362E+00  (-0.8700896E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3257161 magnetization 

 Broyden mixing:
  rms(total) = 0.14858E+00    rms(broyden)= 0.14858E+00
  rms(prec ) = 0.14862E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1137
  9.8733  4.5699  2.0692  0.9795  0.9795  0.2108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267580.74654047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19511286
  PAW double counting   =     12481.11057114   -12029.47560115
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.51150120
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43302155 eV

  energy without entropy =     -102.43302155  energy(sigma->0) =     -102.43302155


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




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


    POTLOK:  cpu time    0.0952: real time    0.0954
    SETDIJ:  cpu time    0.2256: real time    0.2258
     EDDAV:  cpu time   27.1485: real time   27.2116
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6692: real time    0.6706
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   28.1441: real time   28.2090

 eigenvalue-minimisations  :  8928
 total energy-change (2. order) :-0.9127942E-02  (-0.8905759E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3379265 magnetization 

 Broyden mixing:
  rms(total) = 0.49075E-01    rms(broyden)= 0.49075E-01
  rms(prec ) = 0.49321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6980
  9.3687  4.6931  1.9852  0.9558  0.9558  0.4639  0.4639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267581.67454600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20487517
  PAW double counting   =     12486.61837269   -12034.97018016
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.61560846
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44214950 eV

  energy without entropy =     -102.44214949  energy(sigma->0) =     -102.44214949


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




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


    POTLOK:  cpu time    0.0996: real time    0.0998
    SETDIJ:  cpu time    0.2276: real time    0.2287
     EDDAV:  cpu time   25.9186: real time   25.9788
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6892: real time    0.6906
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   26.9394: real time   27.0023

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) : 0.3935057E-02  (-0.8442638E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3368887 magnetization 

 Broyden mixing:
  rms(total) = 0.69893E-01    rms(broyden)= 0.69893E-01
  rms(prec ) = 0.69932E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6331
  9.3956  4.4351  2.2542  1.4067  1.4067  0.9224  0.9224  0.3216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267578.38387445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19168171
  PAW double counting   =     12421.57365830   -11969.90735071
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.90726654
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43821444 eV

  energy without entropy =     -102.43821443  energy(sigma->0) =     -102.43821444


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




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


    POTLOK:  cpu time    0.0947: real time    0.0950
    SETDIJ:  cpu time    0.2264: real time    0.2268
     EDDAV:  cpu time   26.1926: real time   26.2534
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6875: real time    0.6889
    MIXING:  cpu time    0.0041: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   27.2064: real time   27.2693

 eigenvalue-minimisations  :  8656
 total energy-change (2. order) :-0.9833283E-04  (-0.2107931E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3255769 magnetization 

 Broyden mixing:
  rms(total) = 0.48900E-01    rms(broyden)= 0.48900E-01
  rms(prec ) = 0.48946E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9750
 10.0471  5.9972  4.3011  1.5846  1.5846  1.1175  0.9521  0.8605  0.3302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.20151645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18617501
  PAW double counting   =     12419.07573072   -11967.45470102
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.03893829
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43831277 eV

  energy without entropy =     -102.43831276  energy(sigma->0) =     -102.43831277


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




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


    POTLOK:  cpu time    0.0954: real time    0.0956
    SETDIJ:  cpu time    0.2254: real time    0.2257
     EDDAV:  cpu time   25.0452: real time   25.1017
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6841: real time    0.6856
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   26.0557: real time   26.1143

 eigenvalue-minimisations  :  8200
 total energy-change (2. order) : 0.7580953E-03  (-0.6592355E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3260221 magnetization 

 Broyden mixing:
  rms(total) = 0.41312E-01    rms(broyden)= 0.41312E-01
  rms(prec ) = 0.41321E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0149
  9.9144  7.8052  4.7334  1.8804  1.3346  1.3346  1.0483  0.8845  0.8845  0.3292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.23208055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25499757
  PAW double counting   =     12451.73457904   -12000.02949448
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.16049352
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43755468 eV

  energy without entropy =     -102.43755467  energy(sigma->0) =     -102.43755467


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




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


    POTLOK:  cpu time    0.0941: real time    0.0942
    SETDIJ:  cpu time    0.2257: real time    0.2259
     EDDAV:  cpu time   27.0220: real time   27.0838
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6642: real time    0.6655
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   28.0121: real time   28.0755

 eigenvalue-minimisations  :  9056
 total energy-change (2. order) :-0.1697734E-03  (-0.1380681E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3159581 magnetization 

 Broyden mixing:
  rms(total) = 0.39502E-01    rms(broyden)= 0.39502E-01
  rms(prec ) = 0.39520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7855
  9.9665  7.7881  4.8075  1.8657  1.3285  1.3285  1.1153  0.8903  0.8903  0.3300
  0.3300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.44828994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24967249
  PAW double counting   =     12436.82338228   -11985.15008160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.90734494
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43772445 eV

  energy without entropy =     -102.43772445  energy(sigma->0) =     -102.43772445


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




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


    POTLOK:  cpu time    0.0979: real time    0.0981
    SETDIJ:  cpu time    0.2256: real time    0.2260
     EDDAV:  cpu time   26.1681: real time   26.2277
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6537: real time    0.6549
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   27.1516: real time   27.2130

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) : 0.6721802E-06  (-0.1106589E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3146576 magnetization 

 Broyden mixing:
  rms(total) = 0.39344E-01    rms(broyden)= 0.39344E-01
  rms(prec ) = 0.39361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6143
  9.9015  7.7975  4.7849  1.9031  1.3469  1.3469  1.0824  0.8877  0.8877  0.3292
  0.5521  0.5521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.50887876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24751838
  PAW double counting   =     12437.84043274   -11986.17395314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.83778027
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43772378 eV

  energy without entropy =     -102.43772377  energy(sigma->0) =     -102.43772378


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




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


    POTLOK:  cpu time    0.0973: real time    0.0974
    SETDIJ:  cpu time    0.2262: real time    0.2267
     EDDAV:  cpu time   24.0191: real time   24.0739
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6565: real time    0.6579
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   25.0054: real time   25.0623

 eigenvalue-minimisations  :  7760
 total energy-change (2. order) : 0.1361090E-04  (-0.1746267E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3151410 magnetization 

 Broyden mixing:
  rms(total) = 0.40316E-01    rms(broyden)= 0.40316E-01
  rms(prec ) = 0.40334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9075
  9.7269  9.0771  5.1313  3.7429  2.0347  2.0347  1.1370  1.1370  1.0506  0.8838
  0.8838  0.3293  0.6286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.32080777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24742605
  PAW double counting   =     12438.30828390   -11986.64007543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.02747419
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43771017 eV

  energy without entropy =     -102.43771016  energy(sigma->0) =     -102.43771016


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




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


    POTLOK:  cpu time    0.1021: real time    0.1023
    SETDIJ:  cpu time    0.2272: real time    0.2275
     EDDAV:  cpu time   25.1850: real time   25.2433
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6507: real time    0.6519
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.1713: real time   26.2315

 eigenvalue-minimisations  :  8192
 total energy-change (2. order) : 0.1992441E-03  (-0.3249987E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3185779 magnetization 

 Broyden mixing:
  rms(total) = 0.30985E-01    rms(broyden)= 0.30985E-01
  rms(prec ) = 0.30992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8254
  9.9328  9.1113  5.1936  3.8935  2.4472  1.9691  1.1766  1.1766  0.3293  1.0956
  0.9079  0.9079  0.7069  0.7069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267578.99263527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24836336
  PAW double counting   =     12452.92265231   -12001.25890756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.35192104
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43751092 eV

  energy without entropy =     -102.43751092  energy(sigma->0) =     -102.43751092


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




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


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.2252: real time    0.2257
     EDDAV:  cpu time   24.6269: real time   24.6840
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6516: real time    0.6530
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   25.6065: real time   25.6657

 eigenvalue-minimisations  :  7936
 total energy-change (2. order) : 0.1394274E-04  (-0.1027456E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3207456 magnetization 

 Broyden mixing:
  rms(total) = 0.30092E-01    rms(broyden)= 0.30092E-01
  rms(prec ) = 0.30097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6760
 10.2277  8.6629  5.3980  4.1572  2.0785  2.0785  1.1619  1.1619  1.1163  0.9153
  0.9153  0.7190  0.7190  0.3293  0.4990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267578.93017107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24984377
  PAW double counting   =     12456.64636737   -12004.98081554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.41765878
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43749698 eV

  energy without entropy =     -102.43749698  energy(sigma->0) =     -102.43749698


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




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


    POTLOK:  cpu time    0.0995: real time    0.0997
    SETDIJ:  cpu time    0.2267: real time    0.2269
     EDDAV:  cpu time   25.4744: real time   25.5313
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7162: real time    0.7176
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   26.5240: real time   26.5826

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) : 0.8818693E-05  (-0.7194490E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3211825 magnetization 

 Broyden mixing:
  rms(total) = 0.28682E-01    rms(broyden)= 0.28682E-01
  rms(prec ) = 0.28686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5672
 10.2056  8.4519  5.6500  4.3218  1.9856  1.9856  1.1577  1.0783  1.0783  0.9123
  0.9123  0.8411  0.8411  0.3293  0.6623  0.6623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267578.96912140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25019258
  PAW double counting   =     12458.80971255   -12007.14370584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.37950332
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43748816 eV

  energy without entropy =     -102.43748816  energy(sigma->0) =     -102.43748816


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




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


    POTLOK:  cpu time    0.0982: real time    0.0985
    SETDIJ:  cpu time    0.2367: real time    0.2370
     EDDAV:  cpu time   19.8661: real time   19.9095
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6524: real time    0.6535
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   20.8608: real time   20.9059

 eigenvalue-minimisations  :  5960
 total energy-change (2. order) : 0.3614226E-05  (-0.1835100E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3215045 magnetization 

 Broyden mixing:
  rms(total) = 0.28272E-01    rms(broyden)= 0.28272E-01
  rms(prec ) = 0.28276E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7123
 10.2646  8.4104  6.2557  4.5509  2.9224  2.9224  1.7257  1.3212  1.3212  0.3293
  1.0455  1.0455  0.9096  0.9096  0.8127  0.6810  0.6810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267578.95944159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24983330
  PAW double counting   =     12459.76489126   -12008.09887921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.38882558
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43748455 eV

  energy without entropy =     -102.43748454  energy(sigma->0) =     -102.43748454


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




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


    POTLOK:  cpu time    0.0964: real time    0.0966
    SETDIJ:  cpu time    0.2256: real time    0.2259
     EDDAV:  cpu time   23.2957: real time   23.3455
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6864: real time    0.6877
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   24.3115: real time   24.3631

 eigenvalue-minimisations  :  7440
 total energy-change (2. order) : 0.1734052E-04  (-0.7206213E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3218774 magnetization 

 Broyden mixing:
  rms(total) = 0.24983E-01    rms(broyden)= 0.24983E-01
  rms(prec ) = 0.24986E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7321
 10.3643  8.9767  6.6721  4.8079  3.3733  3.3733  1.5835  1.5835  1.1705  1.1705
  0.3293  0.9729  0.9729  0.9414  0.7936  0.7936  0.6490  0.6490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.13912179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24965244
  PAW double counting   =     12462.97805202   -12011.31157618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.20941096
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43746721 eV

  energy without entropy =     -102.43746720  energy(sigma->0) =     -102.43746720


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




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


    POTLOK:  cpu time    0.0974: real time    0.0975
    SETDIJ:  cpu time    0.2245: real time    0.2247
     EDDAV:  cpu time   24.0533: real time   24.1065
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6478: real time    0.6491
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   25.0296: real time   25.0844

 eigenvalue-minimisations  :  7808
 total energy-change (2. order) : 0.5733849E-05  (-0.5755556E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3221498 magnetization 

 Broyden mixing:
  rms(total) = 0.23171E-01    rms(broyden)= 0.23171E-01
  rms(prec ) = 0.23174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6160
 10.4472  8.9285  6.3106  4.6628  3.3772  3.3772  1.6577  1.6577  1.0811  1.0811
  1.0895  1.0895  0.9376  0.8649  0.8649  0.3293  0.6749  0.6749  0.5970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.17966765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24958598
  PAW double counting   =     12464.89585187   -12013.22906282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.16910611
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43746147 eV

  energy without entropy =     -102.43746147  energy(sigma->0) =     -102.43746147


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




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


    POTLOK:  cpu time    0.0970: real time    0.0973
    SETDIJ:  cpu time    0.2246: real time    0.2249
     EDDAV:  cpu time   16.5070: real time   16.5456
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   16.8296: real time   16.8687

 eigenvalue-minimisations  :  4624
 total energy-change (2. order) : 0.2409197E-06  (-0.4456094E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3221498 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    257007.28543760
  -Hartree energ DENC   =   -267579.16968059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24975922
  PAW double counting   =     12465.16047774   -12013.49369506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.17925981
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43746123 eV

  energy without entropy =     -102.43746123  energy(sigma->0) =     -102.43746123


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8720       2 -94.8970       3 -94.8149       4 -94.7953       5 -94.7195
       6 -94.7022       7 -94.6275       8 -94.6113       9 -94.5358      10 -94.5039
      11 -94.5768      12 -94.5722      13 -68.1638      14 -68.0554      15 -67.9651
      16 -67.8728      17 -67.7849      18 -67.8689
 
 
 
 E-fermi :   3.4932     XC(G=0):  -5.5786     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4915      2.00000
      2     -59.3851      2.00000
      3     -59.2944      2.00000
      4     -59.2023      2.00000
      5     -59.1962      2.00000
      6     -59.1142      2.00000
      7     -28.4192      2.00000
      8     -28.3169      2.00000
      9     -28.2256      2.00000
     10     -28.1338      2.00000
     11     -28.1209      2.00000
     12     -28.0951      2.00000
     13     -28.0951      2.00000
     14     -28.0430      2.00000
     15     -27.9916      2.00000
     16     -27.9916      2.00000
     17     -27.9004      2.00000
     18     -27.9004      2.00000
     19     -27.8086      2.00000
     20     -27.8086      2.00000
     21     -27.8002      2.00000
     22     -27.8002      2.00000
     23     -27.7211      2.00000
     24     -27.7211      2.00000
     25     -13.3621      2.00000
     26     -13.2329      2.00000
     27     -13.1364      2.00000
     28     -13.0337      2.00000
     29     -12.9555      2.00000
     30     -12.8822      2.00000
     31     -12.5100      2.00000
     32     -12.3466      2.00000
     33     -12.2239      2.00000
     34     -12.1042      2.00000
     35     -12.0865      2.00000
     36     -11.9546      2.00000
     37      -5.0518      2.00000
     38      -4.8038      2.00000
     39      -4.4993      2.00000
     40      -4.2170      2.00000
     41      -4.1353      2.00000
     42      -3.7728      2.00000
     43      -2.3810      2.00000
     44      -1.8835      2.00000
     45      -1.3385      2.00000
     46      -1.3037      2.00000
     47      -0.7232      2.00000
     48      -0.2375      2.00000
     49      -0.1081      2.00000
     50      -0.1081      2.00000
     51      -0.0301      2.00000
     52      -0.0301      2.00000
     53       0.0629      2.00000
     54       0.0629      2.00000
     55       0.1536      2.00000
     56       0.1536      2.00000
     57       0.2150      2.00000
     58       0.2150      2.00000
     59       0.2594      2.00000
     60       0.2594      2.00000
     61       0.4596      2.00000
     62       0.4596      2.00000
     63       0.5426      2.00000
     64       0.5426      2.00000
     65       0.6350      2.00000
     66       0.6350      2.00000
     67       0.7278      2.00000
     68       0.7278      2.00000
     69       0.7874      2.00000
     70       0.7874      2.00000
     71       0.8388      2.00000
     72       0.8388      2.00000
     73       1.9866      2.00000
     74       2.2745      2.00000
     75       2.4184      2.00000
     76       2.5580      2.00000
     77       2.8045      2.00000
     78       3.0070      2.00000
     79       4.8049      0.00000
     80       4.8049      0.00000
     81       4.9059      0.00000
     82       4.9060      0.00000
     83       4.9235      0.00000
     84       4.9235      0.00000
     85       4.9978      0.00000
     86       4.9982      0.00000
     87       5.0335      0.00000
     88       5.0354      0.00000
     89       5.0922      0.00000
     90       5.1006      0.00000
     91       5.1275      0.00000
     92       5.1331      0.00000
     93       5.1624      0.00000
     94       5.1743      0.00000
     95       5.2202      0.00000
     96       5.2418      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4912      2.00000
      2     -59.3848      2.00000
      3     -59.2941      2.00000
      4     -59.2020      2.00000
      5     -59.1959      2.00000
      6     -59.1139      2.00000
      7     -28.4172      2.00000
      8     -28.3149      2.00000
      9     -28.2236      2.00000
     10     -28.1318      2.00000
     11     -28.1189      2.00000
     12     -28.1033      2.00000
     13     -28.0969      2.00000
     14     -28.0409      2.00000
     15     -27.9999      2.00000
     16     -27.9935      2.00000
     17     -27.9086      2.00000
     18     -27.9023      2.00000
     19     -27.8168      2.00000
     20     -27.8105      2.00000
     21     -27.8084      2.00000
     22     -27.8020      2.00000
     23     -27.7293      2.00000
     24     -27.7229      2.00000
     25     -13.3227      2.00000
     26     -13.1937      2.00000
     27     -13.0973      2.00000
     28     -12.9948      2.00000
     29     -12.9163      2.00000
     30     -12.8435      2.00000
     31     -12.4860      2.00000
     32     -12.3235      2.00000
     33     -12.2017      2.00000
     34     -12.0828      2.00000
     35     -12.0645      2.00000
     36     -11.9339      2.00000
     37      -5.0024      2.00000
     38      -4.7556      2.00000
     39      -4.4529      2.00000
     40      -4.1682      2.00000
     41      -4.0900      2.00000
     42      -3.7271      2.00000
     43      -2.3818      2.00000
     44      -1.8870      2.00000
     45      -1.3506      2.00000
     46      -1.3153      2.00000
     47      -0.7490      2.00000
     48      -0.3262      2.00000
     49      -0.2847      2.00000
     50      -0.2439      2.00000
     51      -0.1527      2.00000
     52      -0.1085      2.00000
     53      -0.0619      2.00000
     54      -0.0279      2.00000
     55       0.0007      2.00000
     56       0.0460      2.00000
     57       0.0641      2.00000
     58       0.1549      2.00000
     59       0.2180      2.00000
     60       0.2624      2.00000
     61       0.2976      2.00000
     62       0.3769      2.00000
     63       0.3854      2.00000
     64       0.4626      2.00000
     65       0.4772      2.00000
     66       0.5547      2.00000
     67       0.5696      2.00000
     68       0.6264      2.00000
     69       0.6479      2.00000
     70       0.6813      2.00000
     71       0.7059      2.00000
     72       0.7593      2.00000
     73       2.0131      2.00000
     74       2.2907      2.00000
     75       2.4392      2.00000
     76       2.5563      2.00000
     77       2.7856      2.00000
     78       2.9796      2.00000
     79       4.6843      0.00000
     80       4.7915      0.00000
     81       4.8094      0.00000
     82       4.8901      0.00000
     83       4.8993      0.00000
     84       4.9093      0.00000
     85       4.9603      0.00000
     86       4.9897      0.00000
     87       4.9907      0.00000
     88       5.0022      0.00000
     89       5.0166      0.00000
     90       5.0641      0.00000
     91       5.0885      0.00000
     92       5.0923      0.00000
     93       5.1256      0.00000
     94       5.1471      0.00000
     95       5.1875      0.00000
     96       5.2101      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4903      2.00000
      2     -59.3839      2.00000
      3     -59.2933      2.00000
      4     -59.2012      2.00000
      5     -59.1950      2.00000
      6     -59.1130      2.00000
      7     -28.4112      2.00000
      8     -28.3089      2.00000
      9     -28.2176      2.00000
     10     -28.1265      2.00000
     11     -28.1258      2.00000
     12     -28.1129      2.00000
     13     -28.1020      2.00000
     14     -28.0349      2.00000
     15     -28.0232      2.00000
     16     -27.9986      2.00000
     17     -27.9320      2.00000
     18     -27.9074      2.00000
     19     -27.8402      2.00000
     20     -27.8316      2.00000
     21     -27.8156      2.00000
     22     -27.8071      2.00000
     23     -27.7526      2.00000
     24     -27.7281      2.00000
     25     -13.2068      2.00000
     26     -13.0784      2.00000
     27     -12.9825      2.00000
     28     -12.8805      2.00000
     29     -12.8011      2.00000
     30     -12.7297      2.00000
     31     -12.4152      2.00000
     32     -12.2555      2.00000
     33     -12.1366      2.00000
     34     -12.0197      2.00000
     35     -12.0000      2.00000
     36     -11.8730      2.00000
     37      -4.8579      2.00000
     38      -4.6149      2.00000
     39      -4.3180      2.00000
     40      -4.0258      2.00000
     41      -3.9591      2.00000
     42      -3.5952      2.00000
     43      -2.3882      2.00000
     44      -1.9039      2.00000
     45      -1.3949      2.00000
     46      -1.3615      2.00000
     47      -0.8909      2.00000
     48      -0.8474      2.00000
     49      -0.7937      2.00000
     50      -0.7057      2.00000
     51      -0.6127      2.00000
     52      -0.5489      2.00000
     53      -0.5025      2.00000
     54      -0.4674      2.00000
     55      -0.1190      2.00000
     56      -0.1168      2.00000
     57      -0.0275      2.00000
     58      -0.0146      2.00000
     59       0.0589      2.00000
     60       0.0790      2.00000
     61       0.1445      2.00000
     62       0.1678      2.00000
     63       0.1699      2.00000
     64       0.2010      2.00000
     65       0.2228      2.00000
     66       0.2472      2.00000
     67       0.2683      2.00000
     68       0.2694      2.00000
     69       0.3483      2.00000
     70       0.4402      2.00000
     71       0.4897      2.00000
     72       0.5484      2.00000
     73       2.0716      2.00000
     74       2.3159      2.00000
     75       2.4733      2.00000
     76       2.5227      2.00000
     77       2.6958      2.00000
     78       2.8629      2.00000
     79       4.3628      0.00000
     80       4.5377      0.00000
     81       4.6091      0.00000
     82       4.6487      0.00000
     83       4.7348      0.00000
     84       4.7688      0.00000
     85       4.8630      0.00000
     86       4.8848      0.00000
     87       4.8962      0.00000
     88       4.9793      0.00000
     89       5.0048      0.00000
     90       5.0772      0.00000
     91       5.0964      0.00000
     92       5.1260      0.00000
     93       5.1266      0.00000
     94       5.1823      0.00000
     95       5.2116      0.00000
     96       5.2517      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4890      2.00000
      2     -59.3826      2.00000
      3     -59.2919      2.00000
      4     -59.1999      2.00000
      5     -59.1937      2.00000
      6     -59.1117      2.00000
      7     -28.4021      2.00000
      8     -28.2997      2.00000
      9     -28.2084      2.00000
     10     -28.1618      2.00000
     11     -28.1166      2.00000
     12     -28.1098      2.00000
     13     -28.1038      2.00000
     14     -28.0587      2.00000
     15     -28.0258      2.00000
     16     -28.0064      2.00000
     17     -27.9674      2.00000
     18     -27.9152      2.00000
     19     -27.8756      2.00000
     20     -27.8669      2.00000
     21     -27.8234      2.00000
     22     -27.8149      2.00000
     23     -27.7881      2.00000
     24     -27.7359      2.00000
     25     -13.0211      2.00000
     26     -12.8940      2.00000
     27     -12.7989      2.00000
     28     -12.6982      2.00000
     29     -12.6171      2.00000
     30     -12.5485      2.00000
     31     -12.3015      2.00000
     32     -12.1467      2.00000
     33     -12.0327      2.00000
     34     -11.9191      2.00000
     35     -11.8968      2.00000
     36     -11.7761      2.00000
     37      -4.6299      2.00000
     38      -4.3940      2.00000
     39      -4.1085      2.00000
     40      -3.8031      2.00000
     41      -3.7588      2.00000
     42      -3.3957      2.00000
     43      -2.4176      2.00000
     44      -1.9650      2.00000
     45      -1.6223      2.00000
     46      -1.5350      2.00000
     47      -1.5111      2.00000
     48      -1.4889      2.00000
     49      -1.4143      2.00000
     50      -1.3387      2.00000
     51      -1.2700      2.00000
     52      -1.2188      2.00000
     53      -1.1413      2.00000
     54      -0.9294      2.00000
     55      -0.6425      2.00000
     56      -0.5003      2.00000
     57      -0.3842      2.00000
     58      -0.3336      2.00000
     59      -0.2761      2.00000
     60      -0.1960      2.00000
     61      -0.1324      2.00000
     62      -0.0914      2.00000
     63      -0.0806      2.00000
     64       0.0028      2.00000
     65       0.0103      2.00000
     66       0.0929      2.00000
     67       0.1052      2.00000
     68       0.1959      2.00000
     69       0.1967      2.00000
     70       0.2221      2.00000
     71       0.2673      2.00000
     72       0.2904      2.00000
     73       2.0964      2.00000
     74       2.2808      2.00000
     75       2.4027      2.00000
     76       2.4496      2.00000
     77       2.5130      2.00000
     78       2.6458      2.00000
     79       4.0427      0.00000
     80       4.2406      0.00000
     81       4.3310      0.00000
     82       4.3911      0.00000
     83       4.5749      0.00000
     84       4.7874      0.00000
     85       4.7946      0.00000
     86       4.9135      0.00000
     87       4.9356      0.00000
     88       5.0091      0.00000
     89       5.0902      0.00000
     90       5.1077      0.00000
     91       5.1410      0.00000
     92       5.1529      0.00000
     93       5.1792      0.00000
     94       5.2415      0.00000
     95       5.2588      0.00000
     96       5.3578      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4874      2.00000
      2     -59.3810      2.00000
      3     -59.2903      2.00000
      4     -59.1982      2.00000
      5     -59.1921      2.00000
      6     -59.1100      2.00000
      7     -28.3909      2.00000
      8     -28.2883      2.00000
      9     -28.2046      2.00000
     10     -28.1971      2.00000
     11     -28.1193      2.00000
     12     -28.1053      2.00000
     13     -28.1017      2.00000
     14     -28.0926      2.00000
     15     -28.0160      2.00000
     16     -28.0145      2.00000
     17     -28.0103      2.00000
     18     -27.9247      2.00000
     19     -27.9186      2.00000
     20     -27.9097      2.00000
     21     -27.8329      2.00000
     22     -27.8310      2.00000
     23     -27.8244      2.00000
     24     -27.7454      2.00000
     25     -12.7777      2.00000
     26     -12.6529      2.00000
     27     -12.5592      2.00000
     28     -12.4606      2.00000
     29     -12.3767      2.00000
     30     -12.3137      2.00000
     31     -12.1517      2.00000
     32     -12.0050      2.00000
     33     -11.8974      2.00000
     34     -11.7882      2.00000
     35     -11.7625      2.00000
     36     -11.6505      2.00000
     37      -4.3423      2.00000
     38      -4.1180      2.00000
     39      -3.8531      2.00000
     40      -3.5262      2.00000
     41      -3.5246      2.00000
     42      -3.1743      2.00000
     43      -2.5318      2.00000
     44      -2.3860      2.00000
     45      -2.3121      2.00000
     46      -2.2193      2.00000
     47      -2.1147      2.00000
     48      -2.0924      2.00000
     49      -2.0394      2.00000
     50      -1.9825      2.00000
     51      -1.8478      2.00000
     52      -1.8089      2.00000
     53      -1.7106      2.00000
     54      -1.5482      2.00000
     55      -1.1246      2.00000
     56      -0.9370      2.00000
     57      -0.7733      2.00000
     58      -0.7488      2.00000
     59      -0.5609      2.00000
     60      -0.4770      2.00000
     61      -0.3707      2.00000
     62      -0.3068      2.00000
     63      -0.2848      2.00000
     64      -0.1976      2.00000
     65      -0.1333      2.00000
     66      -0.1117      2.00000
     67      -0.0711      2.00000
     68      -0.0242      2.00000
     69       0.0627      2.00000
     70       0.1561      2.00000
     71       0.1985      2.00000
     72       0.2680      2.00000
     73       1.9863      2.00000
     74       2.1005      2.00000
     75       2.1935      2.00000
     76       2.2865      2.00000
     77       2.3035      2.00000
     78       2.3935      2.00000
     79       3.9151      0.00000
     80       4.1284      0.00000
     81       4.2799      0.00000
     82       4.3290      0.00000
     83       4.5672      0.00000
     84       4.8183      0.00000
     85       4.9190      0.00000
     86       5.0155      0.00000
     87       5.0356      0.00000
     88       5.1303      0.00000
     89       5.2093      0.00000
     90       5.2276      0.00000
     91       5.2348      0.00000
     92       5.2728      0.00000
     93       5.3101      0.00000
     94       5.3590      0.00000
     95       5.4011      0.00000
     96       5.5188      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3792      2.00000
      3     -59.2886      2.00000
      4     -59.1965      2.00000
      5     -59.1903      2.00000
      6     -59.1083      2.00000
      7     -28.3789      2.00000
      8     -28.2763      2.00000
      9     -28.2498      2.00000
     10     -28.1851      2.00000
     11     -28.1470      2.00000
     12     -28.1294      2.00000
     13     -28.0932      2.00000
     14     -28.0806      2.00000
     15     -28.0556      2.00000
     16     -28.0261      2.00000
     17     -28.0024      2.00000
     18     -27.9639      2.00000
     19     -27.9548      2.00000
     20     -27.9348      2.00000
     21     -27.8763      2.00000
     22     -27.8430      2.00000
     23     -27.8345      2.00000
     24     -27.7555      2.00000
     25     -12.4948      2.00000
     26     -12.3737      2.00000
     27     -12.2823      2.00000
     28     -12.1873      2.00000
     29     -12.0992      2.00000
     30     -12.0485      2.00000
     31     -11.9744      2.00000
     32     -11.8424      2.00000
     33     -11.7424      2.00000
     34     -11.6383      2.00000
     35     -11.6085      2.00000
     36     -11.5078      2.00000
     37      -4.0488      2.00000
     38      -3.8463      2.00000
     39      -3.6280      2.00000
     40      -3.3932      2.00000
     41      -3.2746      2.00000
     42      -3.1932      2.00000
     43      -3.0827      2.00000
     44      -2.9711      2.00000
     45      -2.8958      2.00000
     46      -2.8370      2.00000
     47      -2.7330      2.00000
     48      -2.7279      2.00000
     49      -2.6008      2.00000
     50      -2.4894      2.00000
     51      -2.3983      2.00000
     52      -2.3170      2.00000
     53      -2.2930      2.00000
     54      -2.1660      2.00000
     55      -1.4317      2.00000
     56      -1.1947      2.00000
     57      -0.9481      2.00000
     58      -0.9262      2.00000
     59      -0.7657      2.00000
     60      -0.6819      2.00000
     61      -0.6575      2.00000
     62      -0.5691      2.00000
     63      -0.4753      2.00000
     64      -0.4340      2.00000
     65      -0.4014      2.00000
     66      -0.3458      2.00000
     67      -0.1996      2.00000
     68      -0.0824      2.00000
     69       0.0111      2.00000
     70       0.1108      2.00000
     71       0.1572      2.00000
     72       0.2344      2.00000
     73       1.7642      2.00000
     74       1.8620      2.00000
     75       1.9552      2.00000
     76       2.0470      2.00000
     77       2.0813      2.00000
     78       2.1538      2.00000
     79       4.0460      0.00000
     80       4.2563      0.00000
     81       4.4561      0.00000
     82       4.4592      0.00000
     83       4.6822      0.00000
     84       4.9177      0.00000
     85       5.1090      0.00000
     86       5.1610      0.00000
     87       5.2713      0.00000
     88       5.3152      0.00000
     89       5.3643      0.00000
     90       5.3698      0.00000
     91       5.4288      0.00000
     92       5.4592      0.00000
     93       5.5064      0.00000
     94       5.5279      0.00000
     95       5.5856      0.00000
     96       5.6535      0.00000

 k-point     7 :       0.3333   -0.0000   -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     -59.1887      2.00000
      6     -59.1067      2.00000
      7     -28.3677      2.00000
      8     -28.2918      2.00000
      9     -28.2649      2.00000
     10     -28.1892      2.00000
     11     -28.1737      2.00000
     12     -28.1389      2.00000
     13     -28.0978      2.00000
     14     -28.0819      2.00000
     15     -28.0694      2.00000
     16     -28.0356      2.00000
     17     -28.0060      2.00000
     18     -27.9968      2.00000
     19     -27.9911      2.00000
     20     -27.9443      2.00000
     21     -27.9185      2.00000
     22     -27.8525      2.00000
     23     -27.8440      2.00000
     24     -27.7650      2.00000
     25     -12.1992      2.00000
     26     -12.0838      2.00000
     27     -11.9957      2.00000
     28     -11.9070      2.00000
     29     -11.8121      2.00000
     30     -11.8114      2.00000
     31     -11.7583      2.00000
     32     -11.6745      2.00000
     33     -11.5834      2.00000
     34     -11.4855      2.00000
     35     -11.4514      2.00000
     36     -11.3639      2.00000
     37      -4.0123      2.00000
     38      -3.9342      2.00000
     39      -3.8520      2.00000
     40      -3.7530      2.00000
     41      -3.5935      2.00000
     42      -3.5767      2.00000
     43      -3.4798      2.00000
     44      -3.3840      2.00000
     45      -3.2868      2.00000
     46      -3.1915      2.00000
     47      -3.1350      2.00000
     48      -2.9267      2.00000
     49      -2.8618      2.00000
     50      -2.8288      2.00000
     51      -2.8067      2.00000
     52      -2.7234      2.00000
     53      -2.6028      2.00000
     54      -2.4478      2.00000
     55      -1.5411      2.00000
     56      -1.2750      2.00000
     57      -1.0129      2.00000
     58      -1.0110      2.00000
     59      -0.9760      2.00000
     60      -0.9013      2.00000
     61      -0.8122      2.00000
     62      -0.7681      2.00000
     63      -0.7171      2.00000
     64      -0.6458      2.00000
     65      -0.5864      2.00000
     66      -0.5458      2.00000
     67      -0.2697      2.00000
     68      -0.1422      2.00000
     69      -0.0456      2.00000
     70       0.0577      2.00000
     71       0.1036      2.00000
     72       0.1888      2.00000
     73       1.5740      2.00000
     74       1.6716      2.00000
     75       1.7647      2.00000
     76       1.8561      2.00000
     77       1.8906      2.00000
     78       1.9627      2.00000
     79       4.3239      0.00000
     80       4.5106      0.00000
     81       4.6743      0.00000
     82       4.7439      0.00000
     83       4.8373      0.00000
     84       5.0296      0.00000
     85       5.1800      0.00000
     86       5.3684      0.00000
     87       5.4874      0.00000
     88       5.4926      0.00000
     89       5.5042      0.00000
     90       5.5909      0.00000
     91       5.6059      0.00000
     92       5.6973      0.00000
     93       5.7107      0.00000
     94       5.7893      0.00000
     95       5.8400      0.00000
     96       5.9089      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4827      2.00000
      2     -59.3763      2.00000
      3     -59.2856      2.00000
      4     -59.1935      2.00000
      5     -59.1874      2.00000
      6     -59.1054      2.00000
      7     -28.3584      2.00000
      8     -28.3256      2.00000
      9     -28.2557      2.00000
     10     -28.2232      2.00000
     11     -28.1645      2.00000
     12     -28.1465      2.00000
     13     -28.1317      2.00000
     14     -28.0726      2.00000
     15     -28.0602      2.00000
     16     -28.0433      2.00000
     17     -28.0400      2.00000
     18     -28.0306      2.00000
     19     -27.9818      2.00000
     20     -27.9524      2.00000
     21     -27.9520      2.00000
     22     -27.8602      2.00000
     23     -27.8516      2.00000
     24     -27.7727      2.00000
     25     -11.9284      2.00000
     26     -11.8210      2.00000
     27     -11.7383      2.00000
     28     -11.6700      2.00000
     29     -11.6233      2.00000
     30     -11.5561      2.00000
     31     -11.5531      2.00000
     32     -11.5033      2.00000
     33     -11.4374      2.00000
     34     -11.3500      2.00000
     35     -11.3126      2.00000
     36     -11.2392      2.00000
     37      -4.4865      2.00000
     38      -4.4031      2.00000
     39      -4.3153      2.00000
     40      -4.2201      2.00000
     41      -4.0969      2.00000
     42      -4.0729      2.00000
     43      -3.7584      2.00000
     44      -3.6801      2.00000
     45      -3.5940      2.00000
     46      -3.4977      2.00000
     47      -3.3153      2.00000
     48      -3.2956      2.00000
     49      -3.0893      2.00000
     50      -2.8947      2.00000
     51      -2.7226      2.00000
     52      -2.5858      2.00000
     53      -2.5409      2.00000
     54      -2.3219      2.00000
     55      -1.5421      2.00000
     56      -1.2849      2.00000
     57      -1.1955      2.00000
     58      -1.0848      2.00000
     59      -1.0490      2.00000
     60      -0.9954      2.00000
     61      -0.9812      2.00000
     62      -0.8996      2.00000
     63      -0.8416      2.00000
     64      -0.8293      2.00000
     65      -0.7683      2.00000
     66      -0.6429      2.00000
     67      -0.3334      2.00000
     68      -0.1993      2.00000
     69      -0.0994      2.00000
     70       0.0067      2.00000
     71       0.0511      2.00000
     72       0.1427      2.00000
     73       1.4712      2.00000
     74       1.5701      2.00000
     75       1.6632      2.00000
     76       1.7549      2.00000
     77       1.7901      2.00000
     78       1.8633      2.00000
     79       4.5424      0.00000
     80       4.6901      0.00000
     81       4.8041      0.00000
     82       4.9287      0.00000
     83       4.9762      0.00000
     84       5.1396      0.00000
     85       5.2061      0.00000
     86       5.4106      0.00000
     87       5.5147      0.00000
     88       5.5553      0.00000
     89       5.6196      0.00000
     90       5.7323      0.00000
     91       5.8927      0.00000
     92       5.9855      0.00000
     93       6.0750      0.00000
     94       6.1642      0.00000
     95       6.2260      0.00000
     96       6.2831      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4818      2.00000
      2     -59.3754      2.00000
      3     -59.2848      2.00000
      4     -59.1927      2.00000
      5     -59.1865      2.00000
      6     -59.1045      2.00000
      7     -28.3524      2.00000
      8     -28.3476      2.00000
      9     -28.2496      2.00000
     10     -28.2452      2.00000
     11     -28.1584      2.00000
     12     -28.1537      2.00000
     13     -28.1516      2.00000
     14     -28.0665      2.00000
     15     -28.0620      2.00000
     16     -28.0542      2.00000
     17     -28.0525      2.00000
     18     -28.0484      2.00000
     19     -27.9758      2.00000
     20     -27.9744      2.00000
     21     -27.9571      2.00000
     22     -27.8653      2.00000
     23     -27.8567      2.00000
     24     -27.7778      2.00000
     25     -11.7307      2.00000
     26     -11.6322      2.00000
     27     -11.5650      2.00000
     28     -11.5253      2.00000
     29     -11.4715      2.00000
     30     -11.4342      2.00000
     31     -11.3742      2.00000
     32     -11.3685      2.00000
     33     -11.3157      2.00000
     34     -11.2526      2.00000
     35     -11.2158      2.00000
     36     -11.1540      2.00000
     37      -4.8393      2.00000
     38      -4.7505      2.00000
     39      -4.6630      2.00000
     40      -4.5675      2.00000
     41      -4.4534      2.00000
     42      -4.4223      2.00000
     43      -4.0305      2.00000
     44      -3.9411      2.00000
     45      -3.8543      2.00000
     46      -3.7533      2.00000
     47      -3.6118      2.00000
     48      -3.5758      2.00000
     49      -2.9129      2.00000
     50      -2.7490      2.00000
     51      -2.6083      2.00000
     52      -2.4502      2.00000
     53      -2.4309      2.00000
     54      -2.2383      2.00000
     55      -1.5114      2.00000
     56      -1.3096      2.00000
     57      -1.2769      2.00000
     58      -1.1982      2.00000
     59      -1.1086      2.00000
     60      -1.0736      2.00000
     61      -1.0126      2.00000
     62      -0.9746      2.00000
     63      -0.9428      2.00000
     64      -0.8977      2.00000
     65      -0.8809      2.00000
     66      -0.7141      2.00000
     67      -0.3779      2.00000
     68      -0.2400      2.00000
     69      -0.1377      2.00000
     70      -0.0299      2.00000
     71       0.0134      2.00000
     72       0.1089      2.00000
     73       1.4461      2.00000
     74       1.5412      2.00000
     75       1.6343      2.00000
     76       1.7263      2.00000
     77       1.7692      2.00000
     78       1.8383      2.00000
     79       4.5381      0.00000
     80       4.6820      0.00000
     81       4.7972      0.00000
     82       4.9300      0.00000
     83       5.0395      0.00000
     84       5.2010      0.00000
     85       5.2125      0.00000
     86       5.4922      0.00000
     87       5.5603      0.00000
     88       5.5800      0.00000
     89       5.6748      0.00000
     90       5.7919      0.00000
     91       6.1968      0.00000
     92       6.2863      0.00000
     93       6.3038      0.00000
     94       6.3929      0.00000
     95       6.4957      0.00000
     96       6.5319      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3751      2.00000
      3     -59.2845      2.00000
      4     -59.1924      2.00000
      5     -59.1862      2.00000
      6     -59.1042      2.00000
      7     -28.3552      2.00000
      8     -28.3504      2.00000
      9     -28.2528      2.00000
     10     -28.2475      2.00000
     11     -28.1614      2.00000
     12     -28.1563      2.00000
     13     -28.1534      2.00000
     14     -28.0697      2.00000
     15     -28.0645      2.00000
     16     -28.0601      2.00000
     17     -28.0521      2.00000
     18     -28.0501      2.00000
     19     -27.9821      2.00000
     20     -27.9737      2.00000
     21     -27.9588      2.00000
     22     -27.8671      2.00000
     23     -27.8584      2.00000
     24     -27.7795      2.00000
     25     -11.6563      2.00000
     26     -11.5626      2.00000
     27     -11.5110      2.00000
     28     -11.4677      2.00000
     29     -11.4273      2.00000
     30     -11.3769      2.00000
     31     -11.3332      2.00000
     32     -11.3009      2.00000
     33     -11.2678      2.00000
     34     -11.2145      2.00000
     35     -11.1809      2.00000
     36     -11.1234      2.00000
     37      -4.9638      2.00000
     38      -4.8751      2.00000
     39      -4.7875      2.00000
     40      -4.6921      2.00000
     41      -4.5797      2.00000
     42      -4.5477      2.00000
     43      -4.1295      2.00000
     44      -4.0374      2.00000
     45      -3.9498      2.00000
     46      -3.8478      2.00000
     47      -3.7149      2.00000
     48      -3.6754      2.00000
     49      -2.8345      2.00000
     50      -2.6854      2.00000
     51      -2.5614      2.00000
     52      -2.4198      2.00000
     53      -2.3774      2.00000
     54      -2.2137      2.00000
     55      -1.4947      2.00000
     56      -1.3481      2.00000
     57      -1.2717      2.00000
     58      -1.2366      2.00000
     59      -1.1469      2.00000
     60      -1.0834      2.00000
     61      -1.0508      2.00000
     62      -0.9811      2.00000
     63      -0.9709      2.00000
     64      -0.9200      2.00000
     65      -0.9190      2.00000
     66      -0.7410      2.00000
     67      -0.3937      2.00000
     68      -0.2547      2.00000
     69      -0.1516      2.00000
     70      -0.0432      2.00000
     71      -0.0003      2.00000
     72       0.0966      2.00000
     73       1.4500      2.00000
     74       1.5394      2.00000
     75       1.6327      2.00000
     76       1.7242      2.00000
     77       1.7734      2.00000
     78       1.8374      2.00000
     79       4.4956      0.00000
     80       4.6503      0.00000
     81       4.7733      0.00000
     82       4.9083      0.00000
     83       5.0291      0.00000
     84       5.1989      0.00000
     85       5.2138      0.00000
     86       5.5371      0.00000
     87       5.5533      0.00000
     88       5.6187      0.00000
     89       5.7123      0.00000
     90       5.8258      0.00000
     91       6.2434      0.00000
     92       6.3869      0.00000
     93       6.4086      0.00000
     94       6.4889      0.00000
     95       6.5899      0.00000
     96       6.6464      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4906      2.00000
      2     -59.3842      2.00000
      3     -59.2935      2.00000
      4     -59.2015      2.00000
      5     -59.1953      2.00000
      6     -59.1133      2.00000
      7     -28.4132      2.00000
      8     -28.3108      2.00000
      9     -28.2196      2.00000
     10     -28.1277      2.00000
     11     -28.1188      2.00000
     12     -28.1149      2.00000
     13     -28.1005      2.00000
     14     -28.0369      2.00000
     15     -28.0155      2.00000
     16     -27.9971      2.00000
     17     -27.9242      2.00000
     18     -27.9058      2.00000
     19     -27.8324      2.00000
     20     -27.8239      2.00000
     21     -27.8140      2.00000
     22     -27.8056      2.00000
     23     -27.7449      2.00000
     24     -27.7265      2.00000
     25     -13.2450      2.00000
     26     -13.1164      2.00000
     27     -13.0203      2.00000
     28     -12.9182      2.00000
     29     -12.8391      2.00000
     30     -12.7672      2.00000
     31     -12.4386      2.00000
     32     -12.2779      2.00000
     33     -12.1581      2.00000
     34     -12.0405      2.00000
     35     -12.0213      2.00000
     36     -11.8931      2.00000
     37      -4.9054      2.00000
     38      -4.6611      2.00000
     39      -4.3622      2.00000
     40      -4.0725      2.00000
     41      -4.0018      2.00000
     42      -3.6382      2.00000
     43      -2.3850      2.00000
     44      -1.8967      2.00000
     45      -1.3778      2.00000
     46      -1.3428      2.00000
     47      -0.8109      2.00000
     48      -0.7000      2.00000
     49      -0.6209      2.00000
     50      -0.5297      2.00000
     51      -0.4382      2.00000
     52      -0.3882      2.00000
     53      -0.3725      2.00000
     54      -0.3277      2.00000
     55      -0.1177      2.00000
     56      -0.0424      2.00000
     57       0.0049      2.00000
     58       0.0562      2.00000
     59       0.0929      2.00000
     60       0.1450      2.00000
     61       0.1858      2.00000
     62       0.2139      2.00000
     63       0.2434      2.00000
     64       0.2458      2.00000
     65       0.2910      2.00000
     66       0.3281      2.00000
     67       0.3299      2.00000
     68       0.3836      2.00000
     69       0.4214      2.00000
     70       0.5131      2.00000
     71       0.5602      2.00000
     72       0.6152      2.00000
     73       2.0570      2.00000
     74       2.3129      2.00000
     75       2.4679      2.00000
     76       2.5401      2.00000
     77       2.7321      2.00000
     78       2.9080      2.00000
     79       4.4625      0.00000
     80       4.6223      0.00000
     81       4.7100      0.00000
     82       4.7229      0.00000
     83       4.7750      0.00000
     84       4.7990      0.00000
     85       4.8571      0.00000
     86       4.8920      0.00000
     87       4.9280      0.00000
     88       4.9563      0.00000
     89       5.0212      0.00000
     90       5.0488      0.00000
     91       5.1156      0.00000
     92       5.1173      0.00000
     93       5.1382      0.00000
     94       5.1569      0.00000
     95       5.1933      0.00000
     96       5.2112      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4895      2.00000
      2     -59.3831      2.00000
      3     -59.2925      2.00000
      4     -59.2004      2.00000
      5     -59.1942      2.00000
      6     -59.1122      2.00000
      7     -28.4056      2.00000
      8     -28.3032      2.00000
      9     -28.2120      2.00000
     10     -28.1475      2.00000
     11     -28.1201      2.00000
     12     -28.1075      2.00000
     13     -28.1073      2.00000
     14     -28.0444      2.00000
     15     -28.0293      2.00000
     16     -28.0041      2.00000
     17     -27.9531      2.00000
     18     -27.9128      2.00000
     19     -27.8613      2.00000
     20     -27.8526      2.00000
     21     -27.8210      2.00000
     22     -27.8126      2.00000
     23     -27.7737      2.00000
     24     -27.7335      2.00000
     25     -13.0942      2.00000
     26     -12.9665      2.00000
     27     -12.8711      2.00000
     28     -12.7699      2.00000
     29     -12.6894      2.00000
     30     -12.6196      2.00000
     31     -12.3463      2.00000
     32     -12.1894      2.00000
     33     -12.0735      2.00000
     34     -11.9586      2.00000
     35     -11.9373      2.00000
     36     -11.8141      2.00000
     37      -4.7187      2.00000
     38      -4.4798      2.00000
     39      -4.1894      2.00000
     40      -3.8894      2.00000
     41      -3.8355      2.00000
     42      -3.4715      2.00000
     43      -2.3996      2.00000
     44      -1.9294      2.00000
     45      -1.4490      2.00000
     46      -1.4306      2.00000
     47      -1.3173      2.00000
     48      -1.2325      2.00000
     49      -1.1430      2.00000
     50      -1.0644      2.00000
     51      -0.9857      2.00000
     52      -0.9631      2.00000
     53      -0.9396      2.00000
     54      -0.6975      2.00000
     55      -0.4749      2.00000
     56      -0.3765      2.00000
     57      -0.2780      2.00000
     58      -0.1869      2.00000
     59      -0.1638      2.00000
     60      -0.1482      2.00000
     61      -0.0978      2.00000
     62      -0.0602      2.00000
     63       0.0080      2.00000
     64       0.0345      2.00000
     65       0.0983      2.00000
     66       0.1254      2.00000
     67       0.1903      2.00000
     68       0.1944      2.00000
     69       0.2372      2.00000
     70       0.2919      2.00000
     71       0.3149      2.00000
     72       0.3789      2.00000
     73       2.1102      2.00000
     74       2.3204      2.00000
     75       2.4730      2.00000
     76       2.4832      2.00000
     77       2.6021      2.00000
     78       2.7476      2.00000
     79       4.1414      0.00000
     80       4.3306      0.00000
     81       4.4100      0.00000
     82       4.4569      0.00000
     83       4.5890      0.00000
     84       4.7544      0.00000
     85       4.7657      0.00000
     86       4.8540      0.00000
     87       4.9460      0.00000
     88       4.9937      0.00000
     89       5.0436      0.00000
     90       5.0900      0.00000
     91       5.1084      0.00000
     92       5.1236      0.00000
     93       5.1449      0.00000
     94       5.1724      0.00000
     95       5.2236      0.00000
     96       5.3121      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4880      2.00000
      2     -59.3816      2.00000
      3     -59.2910      2.00000
      4     -59.1989      2.00000
      5     -59.1927      2.00000
      6     -59.1107      2.00000
      7     -28.3955      2.00000
      8     -28.2930      2.00000
      9     -28.2017      2.00000
     10     -28.1859      2.00000
     11     -28.1168      2.00000
     12     -28.1099      2.00000
     13     -28.0972      2.00000
     14     -28.0829      2.00000
     15     -28.0191      2.00000
     16     -28.0134      2.00000
     17     -27.9915      2.00000
     18     -27.9222      2.00000
     19     -27.8997      2.00000
     20     -27.8909      2.00000
     21     -27.8304      2.00000
     22     -27.8219      2.00000
     23     -27.8122      2.00000
     24     -27.7429      2.00000
     25     -12.8794      2.00000
     26     -12.7535      2.00000
     27     -12.6592      2.00000
     28     -12.5597      2.00000
     29     -12.4770      2.00000
     30     -12.4113      2.00000
     31     -12.2144      2.00000
     32     -12.0640      2.00000
     33     -11.9537      2.00000
     34     -11.8426      2.00000
     35     -11.8184      2.00000
     36     -11.7027      2.00000
     37      -4.4591      2.00000
     38      -4.2293      2.00000
     39      -3.9543      2.00000
     40      -3.6371      2.00000
     41      -3.6143      2.00000
     42      -3.2544      2.00000
     43      -2.4552      2.00000
     44      -2.0797      2.00000
     45      -2.0350      2.00000
     46      -1.9347      2.00000
     47      -1.8658      2.00000
     48      -1.7874      2.00000
     49      -1.7082      2.00000
     50      -1.6592      2.00000
     51      -1.6328      2.00000
     52      -1.6177      2.00000
     53      -1.4256      2.00000
     54      -1.2485      2.00000
     55      -0.9812      2.00000
     56      -0.8338      2.00000
     57      -0.7111      2.00000
     58      -0.6664      2.00000
     59      -0.6040      2.00000
     60      -0.4417      2.00000
     61      -0.3085      2.00000
     62      -0.2214      2.00000
     63      -0.1772      2.00000
     64      -0.1134      2.00000
     65      -0.0791      2.00000
     66      -0.0239      2.00000
     67       0.0113      2.00000
     68       0.0239      2.00000
     69       0.0723      2.00000
     70       0.1380      2.00000
     71       0.1402      2.00000
     72       0.2035      2.00000
     73       2.0936      2.00000
     74       2.2312      2.00000
     75       2.3260      2.00000
     76       2.4185      2.00000
     77       2.4217      2.00000
     78       2.5340      2.00000
     79       3.9003      0.00000
     80       4.1079      0.00000
     81       4.2371      0.00000
     82       4.2881      0.00000
     83       4.4942      0.00000
     84       4.7031      0.00000
     85       4.8390      0.00000
     86       4.9219      0.00000
     87       5.0152      0.00000
     88       5.0925      0.00000
     89       5.1470      0.00000
     90       5.1849      0.00000
     91       5.1924      0.00000
     92       5.2032      0.00000
     93       5.2381      0.00000
     94       5.2779      0.00000
     95       5.3608      0.00000
     96       5.4616      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3799      2.00000
      3     -59.2893      2.00000
      4     -59.1972      2.00000
      5     -59.1910      2.00000
      6     -59.1090      2.00000
      7     -28.3839      2.00000
      8     -28.2813      2.00000
      9     -28.2291      2.00000
     10     -28.1901      2.00000
     11     -28.1274      2.00000
     12     -28.1262      2.00000
     13     -28.0982      2.00000
     14     -28.0856      2.00000
     15     -28.0349      2.00000
     16     -28.0241      2.00000
     17     -28.0074      2.00000
     18     -27.9431      2.00000
     19     -27.9341      2.00000
     20     -27.9328      2.00000
     21     -27.8556      2.00000
     22     -27.8410      2.00000
     23     -27.8325      2.00000
     24     -27.7535      2.00000
     25     -12.6156      2.00000
     26     -12.4927      2.00000
     27     -12.4002      2.00000
     28     -12.3035      2.00000
     29     -12.2174      2.00000
     30     -12.1601      2.00000
     31     -12.0508      2.00000
     32     -11.9113      2.00000
     33     -11.8080      2.00000
     34     -11.7017      2.00000
     35     -11.6737      2.00000
     36     -11.5680      2.00000
     37      -4.1601      2.00000
     38      -3.9454      2.00000
     39      -3.6991      2.00000
     40      -3.3954      2.00000
     41      -3.3538      2.00000
     42      -3.0820      2.00000
     43      -2.7947      2.00000
     44      -2.6929      2.00000
     45      -2.6408      2.00000
     46      -2.5725      2.00000
     47      -2.4873      2.00000
     48      -2.4356      2.00000
     49      -2.3814      2.00000
     50      -2.2649      2.00000
     51      -2.1339      2.00000
     52      -2.0449      2.00000
     53      -2.0148      2.00000
     54      -1.8731      2.00000
     55      -1.3805      2.00000
     56      -1.1816      2.00000
     57      -1.0057      2.00000
     58      -0.9599      2.00000
     59      -0.8314      2.00000
     60      -0.6524      2.00000
     61      -0.5794      2.00000
     62      -0.4739      2.00000
     63      -0.3830      2.00000
     64      -0.2866      2.00000
     65      -0.2653      2.00000
     66      -0.2630      2.00000
     67      -0.1998      2.00000
     68      -0.1604      2.00000
     69      -0.0697      2.00000
     70       0.0239      2.00000
     71       0.0598      2.00000
     72       0.1312      2.00000
     73       1.9416      2.00000
     74       2.0371      2.00000
     75       2.1305      2.00000
     76       2.2221      2.00000
     77       2.2553      2.00000
     78       2.3262      2.00000
     79       3.8855      0.00000
     80       4.1018      0.00000
     81       4.2887      0.00000
     82       4.3099      0.00000
     83       4.5390      0.00000
     84       4.7653      0.00000
     85       4.9939      0.00000
     86       5.0844      0.00000
     87       5.1824      0.00000
     88       5.2509      0.00000
     89       5.3062      0.00000
     90       5.3312      0.00000
     91       5.3555      0.00000
     92       5.4036      0.00000
     93       5.4201      0.00000
     94       5.4586      0.00000
     95       5.5476      0.00000
     96       5.6474      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4847      2.00000
      2     -59.3783      2.00000
      3     -59.2876      2.00000
      4     -59.1955      2.00000
      5     -59.1894      2.00000
      6     -59.1073      2.00000
      7     -28.3722      2.00000
      8     -28.2718      2.00000
      9     -28.2696      2.00000
     10     -28.1784      2.00000
     11     -28.1692      2.00000
     12     -28.1380      2.00000
     13     -28.0865      2.00000
     14     -28.0777      2.00000
     15     -28.0740      2.00000
     16     -28.0347      2.00000
     17     -27.9957      2.00000
     18     -27.9860      2.00000
     19     -27.9768      2.00000
     20     -27.9434      2.00000
     21     -27.8984      2.00000
     22     -27.8516      2.00000
     23     -27.8430      2.00000
     24     -27.7641      2.00000
     25     -12.3249      2.00000
     26     -12.2068      2.00000
     27     -12.1171      2.00000
     28     -12.0251      2.00000
     29     -11.9337      2.00000
     30     -11.9025      2.00000
     31     -11.8577      2.00000
     32     -11.7455      2.00000
     33     -11.6501      2.00000
     34     -11.5493      2.00000
     35     -11.5172      2.00000
     36     -11.4237      2.00000
     37      -3.9293      2.00000
     38      -3.7555      2.00000
     39      -3.6347      2.00000
     40      -3.5371      2.00000
     41      -3.3564      2.00000
     42      -3.3299      2.00000
     43      -3.3037      2.00000
     44      -3.2185      2.00000
     45      -3.1331      2.00000
     46      -3.0098      2.00000
     47      -2.9991      2.00000
     48      -2.8769      2.00000
     49      -2.7320      2.00000
     50      -2.6549      2.00000
     51      -2.6013      2.00000
     52      -2.5896      2.00000
     53      -2.5024      2.00000
     54      -2.4057      2.00000
     55      -1.5767      2.00000
     56      -1.3367      2.00000
     57      -1.1351      2.00000
     58      -1.0632      2.00000
     59      -0.9958      2.00000
     60      -0.8353      2.00000
     61      -0.8212      2.00000
     62      -0.7109      2.00000
     63      -0.6103      2.00000
     64      -0.5224      2.00000
     65      -0.5066      2.00000
     66      -0.4082      2.00000
     67      -0.3903      2.00000
     68      -0.2705      2.00000
     69      -0.1758      2.00000
     70      -0.0763      2.00000
     71      -0.0382      2.00000
     72       0.0434      2.00000
     73       1.7554      2.00000
     74       1.8498      2.00000
     75       1.9431      2.00000
     76       2.0346      2.00000
     77       2.0721      2.00000
     78       2.1410      2.00000
     79       4.0926      0.00000
     80       4.2965      0.00000
     81       4.4896      0.00000
     82       4.5222      0.00000
     83       4.6961      0.00000
     84       4.9114      0.00000
     85       5.1379      0.00000
     86       5.3082      0.00000
     87       5.4015      0.00000
     88       5.4497      0.00000
     89       5.4776      0.00000
     90       5.5207      0.00000
     91       5.5822      0.00000
     92       5.6250      0.00000
     93       5.6875      0.00000
     94       5.7323      0.00000
     95       5.7760      0.00000
     96       5.8561      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4832      2.00000
      2     -59.3768      2.00000
      3     -59.2862      2.00000
      4     -59.1941      2.00000
      5     -59.1879      2.00000
      6     -59.1059      2.00000
      7     -28.3620      2.00000
      8     -28.3091      2.00000
      9     -28.2593      2.00000
     10     -28.2066      2.00000
     11     -28.1681      2.00000
     12     -28.1472      2.00000
     13     -28.1151      2.00000
     14     -28.0762      2.00000
     15     -28.0638      2.00000
     16     -28.0440      2.00000
     17     -28.0234      2.00000
     18     -28.0141      2.00000
     19     -27.9854      2.00000
     20     -27.9527      2.00000
     21     -27.9358      2.00000
     22     -27.8609      2.00000
     23     -27.8523      2.00000
     24     -27.7734      2.00000
     25     -12.0391      2.00000
     26     -11.9280      2.00000
     27     -11.8424      2.00000
     28     -11.7614      2.00000
     29     -11.7029      2.00000
     30     -11.6582      2.00000
     31     -11.6302      2.00000
     32     -11.5777      2.00000
     33     -11.4970      2.00000
     34     -11.4038      2.00000
     35     -11.3677      2.00000
     36     -11.2881      2.00000
     37      -4.2196      2.00000
     38      -4.1492      2.00000
     39      -4.0592      2.00000
     40      -3.9649      2.00000
     41      -3.8270      2.00000
     42      -3.8155      2.00000
     43      -3.5807      2.00000
     44      -3.5169      2.00000
     45      -3.4209      2.00000
     46      -3.3319      2.00000
     47      -3.1609      2.00000
     48      -3.0950      2.00000
     49      -3.0825      2.00000
     50      -2.9190      2.00000
     51      -2.7520      2.00000
     52      -2.6797      2.00000
     53      -2.5843      2.00000
     54      -2.3765      2.00000
     55      -1.6155      2.00000
     56      -1.3779      2.00000
     57      -1.2405      2.00000
     58      -1.1203      2.00000
     59      -1.0946      2.00000
     60      -1.0295      2.00000
     61      -0.9701      2.00000
     62      -0.9009      2.00000
     63      -0.7901      2.00000
     64      -0.7267      2.00000
     65      -0.6975      2.00000
     66      -0.5651      2.00000
     67      -0.5030      2.00000
     68      -0.3723      2.00000
     69      -0.2736      2.00000
     70      -0.1700      2.00000
     71      -0.1334      2.00000
     72      -0.0418      2.00000
     73       1.6333      2.00000
     74       1.7297      2.00000
     75       1.8228      2.00000
     76       1.9142      2.00000
     77       1.9498      2.00000
     78       2.0209      2.00000
     79       4.3934      0.00000
     80       4.5719      0.00000
     81       4.7273      0.00000
     82       4.8267      0.00000
     83       4.8839      0.00000
     84       5.0759      0.00000
     85       5.2310      0.00000
     86       5.4064      0.00000
     87       5.5303      0.00000
     88       5.5736      0.00000
     89       5.6404      0.00000
     90       5.7685      0.00000
     91       5.7797      0.00000
     92       5.8759      0.00000
     93       5.9574      0.00000
     94       6.0369      0.00000
     95       6.1096      0.00000
     96       6.1275      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4821      2.00000
      2     -59.3757      2.00000
      3     -59.2851      2.00000
      4     -59.1930      2.00000
      5     -59.1868      2.00000
      6     -59.1048      2.00000
      7     -28.3544      2.00000
      8     -28.3364      2.00000
      9     -28.2516      2.00000
     10     -28.2340      2.00000
     11     -28.1604      2.00000
     12     -28.1541      2.00000
     13     -28.1425      2.00000
     14     -28.0686      2.00000
     15     -28.0562      2.00000
     16     -28.0509      2.00000
     17     -28.0508      2.00000
     18     -28.0414      2.00000
     19     -27.9778      2.00000
     20     -27.9632      2.00000
     21     -27.9596      2.00000
     22     -27.8678      2.00000
     23     -27.8592      2.00000
     24     -27.7803      2.00000
     25     -11.8011      2.00000
     26     -11.6987      2.00000
     27     -11.6227      2.00000
     28     -11.5760      2.00000
     29     -11.5214      2.00000
     30     -11.4793      2.00000
     31     -11.4331      2.00000
     32     -11.4152      2.00000
     33     -11.3600      2.00000
     34     -11.2858      2.00000
     35     -11.2483      2.00000
     36     -11.1819      2.00000
     37      -4.6561      2.00000
     38      -4.5693      2.00000
     39      -4.4817      2.00000
     40      -4.3864      2.00000
     41      -4.2692      2.00000
     42      -4.2406      2.00000
     43      -3.8961      2.00000
     44      -3.8117      2.00000
     45      -3.7264      2.00000
     46      -3.6272      2.00000
     47      -3.4723      2.00000
     48      -3.4436      2.00000
     49      -2.9821      2.00000
     50      -2.8060      2.00000
     51      -2.6509      2.00000
     52      -2.4834      2.00000
     53      -2.4800      2.00000
     54      -2.2631      2.00000
     55      -1.5875      2.00000
     56      -1.4032      2.00000
     57      -1.3195      2.00000
     58      -1.2119      2.00000
     59      -1.1649      2.00000
     60      -1.1042      2.00000
     61      -1.0627      2.00000
     62      -1.0365      2.00000
     63      -0.9183      2.00000
     64      -0.8646      2.00000
     65      -0.8308      2.00000
     66      -0.6763      2.00000
     67      -0.5881      2.00000
     68      -0.4503      2.00000
     69      -0.3478      2.00000
     70      -0.2409      2.00000
     71      -0.2056      2.00000
     72      -0.1065      2.00000
     73       1.5877      2.00000
     74       1.6860      2.00000
     75       1.7792      2.00000
     76       1.8711      2.00000
     77       1.9093      2.00000
     78       1.9819      2.00000
     79       4.5978      0.00000
     80       4.7427      0.00000
     81       4.8607      0.00000
     82       4.9942      0.00000
     83       5.0569      0.00000
     84       5.2225      0.00000
     85       5.2798      0.00000
     86       5.4827      0.00000
     87       5.5950      0.00000
     88       5.6508      0.00000
     89       5.7053      0.00000
     90       5.8293      0.00000
     91       5.9890      0.00000
     92       6.0865      0.00000
     93       6.1508      0.00000
     94       6.2297      0.00000
     95       6.3423      0.00000
     96       6.3633      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3751      2.00000
      3     -59.2845      2.00000
      4     -59.1924      2.00000
      5     -59.1862      2.00000
      6     -59.1042      2.00000
      7     -28.3510      2.00000
      8     -28.3503      2.00000
      9     -28.2486      2.00000
     10     -28.2475      2.00000
     11     -28.1578      2.00000
     12     -28.1571      2.00000
     13     -28.1563      2.00000
     14     -28.0654      2.00000
     15     -28.0645      2.00000
     16     -28.0559      2.00000
     17     -28.0546      2.00000
     18     -28.0521      2.00000
     19     -27.9778      2.00000
     20     -27.9737      2.00000
     21     -27.9633      2.00000
     22     -27.8715      2.00000
     23     -27.8629      2.00000
     24     -27.7840      2.00000
     25     -11.6611      2.00000
     26     -11.5665      2.00000
     27     -11.5133      2.00000
     28     -11.4702      2.00000
     29     -11.4284      2.00000
     30     -11.3795      2.00000
     31     -11.3342      2.00000
     32     -11.3044      2.00000
     33     -11.2689      2.00000
     34     -11.2147      2.00000
     35     -11.1812      2.00000
     36     -11.1232      2.00000
     37      -4.8956      2.00000
     38      -4.8071      2.00000
     39      -4.7195      2.00000
     40      -4.6241      2.00000
     41      -4.5110      2.00000
     42      -4.4795      2.00000
     43      -4.0863      2.00000
     44      -3.9962      2.00000
     45      -3.9093      2.00000
     46      -3.8079      2.00000
     47      -3.6732      2.00000
     48      -3.6361      2.00000
     49      -2.8415      2.00000
     50      -2.6897      2.00000
     51      -2.5626      2.00000
     52      -2.4175      2.00000
     53      -2.3785      2.00000
     54      -2.2105      2.00000
     55      -1.5509      2.00000
     56      -1.4399      2.00000
     57      -1.3380      2.00000
     58      -1.2729      2.00000
     59      -1.2301      2.00000
     60      -1.1189      2.00000
     61      -1.1094      2.00000
     62      -1.0908      2.00000
     63      -0.9916      2.00000
     64      -0.9305      2.00000
     65      -0.8997      2.00000
     66      -0.7360      2.00000
     67      -0.6334      2.00000
     68      -0.4920      2.00000
     69      -0.3872      2.00000
     70      -0.2784      2.00000
     71      -0.2433      2.00000
     72      -0.1407      2.00000
     73       1.5887      2.00000
     74       1.6838      2.00000
     75       1.7770      2.00000
     76       1.8690      2.00000
     77       1.9142      2.00000
     78       1.9834      2.00000
     79       4.6069      0.00000
     80       4.7521      0.00000
     81       4.8734      0.00000
     82       5.0143      0.00000
     83       5.1265      0.00000
     84       5.2996      0.00000
     85       5.3123      0.00000
     86       5.5949      0.00000
     87       5.6816      0.00000
     88       5.6832      0.00000
     89       5.7778      0.00000
     90       5.9038      0.00000
     91       6.0002      0.00000
     92       6.1877      0.00000
     93       6.2951      0.00000
     94       6.3358      0.00000
     95       6.4348      0.00000
     96       6.4705      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4883      2.00000
      2     -59.3818      2.00000
      3     -59.2912      2.00000
      4     -59.1991      2.00000
      5     -59.1929      2.00000
      6     -59.1109      2.00000
      7     -28.3970      2.00000
      8     -28.2945      2.00000
      9     -28.2033      2.00000
     10     -28.1785      2.00000
     11     -28.1167      2.00000
     12     -28.1115      2.00000
     13     -28.0987      2.00000
     14     -28.0754      2.00000
     15     -28.0207      2.00000
     16     -28.0133      2.00000
     17     -27.9841      2.00000
     18     -27.9221      2.00000
     19     -27.8923      2.00000
     20     -27.8835      2.00000
     21     -27.8303      2.00000
     22     -27.8218      2.00000
     23     -27.8048      2.00000
     24     -27.7428      2.00000
     25     -12.9140      2.00000
     26     -12.7878      2.00000
     27     -12.6933      2.00000
     28     -12.5935      2.00000
     29     -12.5112      2.00000
     30     -12.4447      2.00000
     31     -12.2356      2.00000
     32     -12.0841      2.00000
     33     -11.9729      2.00000
     34     -11.8612      2.00000
     35     -11.8374      2.00000
     36     -11.7204      2.00000
     37      -4.4992      2.00000
     38      -4.2676      2.00000
     39      -3.9894      2.00000
     40      -3.6751      2.00000
     41      -3.6459      2.00000
     42      -3.2836      2.00000
     43      -2.4307      2.00000
     44      -2.0051      2.00000
     45      -1.9029      2.00000
     46      -1.8070      2.00000
     47      -1.7329      2.00000
     48      -1.6511      2.00000
     49      -1.5714      2.00000
     50      -1.5601      2.00000
     51      -1.5326      2.00000
     52      -1.5107      2.00000
     53      -1.2722      2.00000
     54      -1.0907      2.00000
     55      -0.9537      2.00000
     56      -0.8412      2.00000
     57      -0.7365      2.00000
     58      -0.6549      2.00000
     59      -0.6363      2.00000
     60      -0.5371      2.00000
     61      -0.2747      2.00000
     62      -0.2153      2.00000
     63      -0.1822      2.00000
     64      -0.1047      2.00000
     65      -0.0836      2.00000
     66      -0.0110      2.00000
     67       0.0097      2.00000
     68       0.0731      2.00000
     69       0.0860      2.00000
     70       0.0915      2.00000
     71       0.1331      2.00000
     72       0.1823      2.00000
     73       2.1458      2.00000
     74       2.2956      2.00000
     75       2.3932      2.00000
     76       2.4759      2.00000
     77       2.4909      2.00000
     78       2.6064      2.00000
     79       3.8914      0.00000
     80       4.0956      0.00000
     81       4.2189      0.00000
     82       4.2624      0.00000
     83       4.4439      0.00000
     84       4.6313      0.00000
     85       4.8126      0.00000
     86       4.8925      0.00000
     87       4.9794      0.00000
     88       5.0621      0.00000
     89       5.1521      0.00000
     90       5.1597      0.00000
     91       5.1639      0.00000
     92       5.1664      0.00000
     93       5.2202      0.00000
     94       5.2481      0.00000
     95       5.3387      0.00000
     96       5.4370      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4867      2.00000
      2     -59.3803      2.00000
      3     -59.2897      2.00000
      4     -59.1976      2.00000
      5     -59.1914      2.00000
      6     -59.1094      2.00000
      7     -28.3865      2.00000
      8     -28.2839      2.00000
      9     -28.2157      2.00000
     10     -28.1927      2.00000
     11     -28.1286      2.00000
     12     -28.1128      2.00000
     13     -28.1009      2.00000
     14     -28.0882      2.00000
     15     -28.0253      2.00000
     16     -28.0215      2.00000
     17     -28.0101      2.00000
     18     -27.9341      2.00000
     19     -27.9297      2.00000
     20     -27.9208      2.00000
     21     -27.8423      2.00000
     22     -27.8422      2.00000
     23     -27.8337      2.00000
     24     -27.7547      2.00000
     25     -12.6782      2.00000
     26     -12.5545      2.00000
     27     -12.4615      2.00000
     28     -12.3640      2.00000
     29     -12.2788      2.00000
     30     -12.2189      2.00000
     31     -12.0897      2.00000
     32     -11.9471      2.00000
     33     -11.8420      2.00000
     34     -11.7346      2.00000
     35     -11.7075      2.00000
     36     -11.5992      2.00000
     37      -4.2218      2.00000
     38      -4.0019      2.00000
     39      -3.7444      2.00000
     40      -3.4223      2.00000
     41      -3.4060      2.00000
     42      -3.0743      2.00000
     43      -2.5745      2.00000
     44      -2.5030      2.00000
     45      -2.4679      2.00000
     46      -2.3774      2.00000
     47      -2.2820      2.00000
     48      -2.2108      2.00000
     49      -2.1686      2.00000
     50      -2.1072      2.00000
     51      -1.8989      2.00000
     52      -1.8377      2.00000
     53      -1.7825      2.00000
     54      -1.6310      2.00000
     55      -1.4018      2.00000
     56      -1.2472      2.00000
     57      -1.1233      2.00000
     58      -1.0661      2.00000
     59      -0.9987      2.00000
     60      -0.8277      2.00000
     61      -0.4962      2.00000
     62      -0.4661      2.00000
     63      -0.3889      2.00000
     64      -0.3223      2.00000
     65      -0.2904      2.00000
     66      -0.2227      2.00000
     67      -0.1942      2.00000
     68      -0.1751      2.00000
     69      -0.1199      2.00000
     70      -0.1017      2.00000
     71      -0.0505      2.00000
     72       0.0013      2.00000
     73       2.1109      2.00000
     74       2.2007      2.00000
     75       2.2942      2.00000
     76       2.3855      2.00000
     77       2.4189      2.00000
     78       2.4847      2.00000
     79       3.7406      0.00000
     80       3.9603      0.00000
     81       4.1425      0.00000
     82       4.1691      0.00000
     83       4.3911      0.00000
     84       4.6031      0.00000
     85       4.9318      0.00000
     86       5.0396      0.00000
     87       5.1191      0.00000
     88       5.1901      0.00000
     89       5.2614      0.00000
     90       5.2873      0.00000
     91       5.3471      0.00000
     92       5.3543      0.00000
     93       5.3774      0.00000
     94       5.4548      0.00000
     95       5.5459      0.00000
     96       5.6386      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4851      2.00000
      2     -59.3787      2.00000
      3     -59.2881      2.00000
      4     -59.1960      2.00000
      5     -59.1898      2.00000
      6     -59.1078      2.00000
      7     -28.3752      2.00000
      8     -28.2726      2.00000
      9     -28.2547      2.00000
     10     -28.1814      2.00000
     11     -28.1519      2.00000
     12     -28.1415      2.00000
     13     -28.0895      2.00000
     14     -28.0770      2.00000
     15     -28.0605      2.00000
     16     -28.0382      2.00000
     17     -27.9987      2.00000
     18     -27.9688      2.00000
     19     -27.9597      2.00000
     20     -27.9469      2.00000
     21     -27.8812      2.00000
     22     -27.8551      2.00000
     23     -27.8465      2.00000
     24     -27.7676      2.00000
     25     -12.4049      2.00000
     26     -12.2852      2.00000
     27     -12.1946      2.00000
     28     -12.1010      2.00000
     29     -12.0113      2.00000
     30     -11.9683      2.00000
     31     -11.9140      2.00000
     32     -11.7900      2.00000
     33     -11.6923      2.00000
     34     -11.5899      2.00000
     35     -11.5590      2.00000
     36     -11.4618      2.00000
     37      -3.9404      2.00000
     38      -3.7403      2.00000
     39      -3.5257      2.00000
     40      -3.3132      2.00000
     41      -3.1666      2.00000
     42      -3.1544      2.00000
     43      -3.1167      2.00000
     44      -3.0310      2.00000
     45      -2.9330      2.00000
     46      -2.8637      2.00000
     47      -2.8114      2.00000
     48      -2.7855      2.00000
     49      -2.6135      2.00000
     50      -2.5005      2.00000
     51      -2.4115      2.00000
     52      -2.3206      2.00000
     53      -2.3104      2.00000
     54      -2.1915      2.00000
     55      -1.6906      2.00000
     56      -1.4936      2.00000
     57      -1.3353      2.00000
     58      -1.2559      2.00000
     59      -1.1946      2.00000
     60      -1.0304      2.00000
     61      -0.7597      2.00000
     62      -0.7018      2.00000
     63      -0.6279      2.00000
     64      -0.5531      2.00000
     65      -0.5160      2.00000
     66      -0.4471      2.00000
     67      -0.4207      2.00000
     68      -0.4091      2.00000
     69      -0.3323      2.00000
     70      -0.3148      2.00000
     71      -0.2635      2.00000
     72      -0.1813      2.00000
     73       1.9959      2.00000
     74       2.0867      2.00000
     75       2.1796      2.00000
     76       2.2714      2.00000
     77       2.3143      2.00000
     78       2.3782      2.00000
     79       3.8052      0.00000
     80       4.0256      0.00000
     81       4.2457      0.00000
     82       4.2582      0.00000
     83       4.4840      0.00000
     84       4.7180      0.00000
     85       5.0702      0.00000
     86       5.2264      0.00000
     87       5.3271      0.00000
     88       5.3911      0.00000
     89       5.4238      0.00000
     90       5.4817      0.00000
     91       5.5413      0.00000
     92       5.6536      0.00000
     93       5.7006      0.00000
     94       5.7344      0.00000
     95       5.8179      0.00000
     96       5.9019      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4836      2.00000
      2     -59.3772      2.00000
      3     -59.2865      2.00000
      4     -59.1944      2.00000
      5     -59.1883      2.00000
      6     -59.1063      2.00000
      7     -28.3647      2.00000
      8     -28.2910      2.00000
      9     -28.2619      2.00000
     10     -28.1884      2.00000
     11     -28.1707      2.00000
     12     -28.1536      2.00000
     13     -28.0970      2.00000
     14     -28.0789      2.00000
     15     -28.0664      2.00000
     16     -28.0504      2.00000
     17     -28.0052      2.00000
     18     -27.9960      2.00000
     19     -27.9881      2.00000
     20     -27.9591      2.00000
     21     -27.9177      2.00000
     22     -27.8673      2.00000
     23     -27.8587      2.00000
     24     -27.7798      2.00000
     25     -12.1205      2.00000
     26     -12.0068      2.00000
     27     -11.9196      2.00000
     28     -11.8338      2.00000
     29     -11.7567      2.00000
     30     -11.7356      2.00000
     31     -11.6925      2.00000
     32     -11.6259      2.00000
     33     -11.5385      2.00000
     34     -11.4425      2.00000
     35     -11.4078      2.00000
     36     -11.3236      2.00000
     37      -3.9311      2.00000
     38      -3.8623      2.00000
     39      -3.7755      2.00000
     40      -3.6796      2.00000
     41      -3.5261      2.00000
     42      -3.5108      2.00000
     43      -3.4479      2.00000
     44      -3.3593      2.00000
     45      -3.2553      2.00000
     46      -3.1654      2.00000
     47      -3.1119      2.00000
     48      -2.9140      2.00000
     49      -2.8407      2.00000
     50      -2.8075      2.00000
     51      -2.7623      2.00000
     52      -2.7043      2.00000
     53      -2.5843      2.00000
     54      -2.4205      2.00000
     55      -1.7918      2.00000
     56      -1.5848      2.00000
     57      -1.4509      2.00000
     58      -1.3303      2.00000
     59      -1.3284      2.00000
     60      -1.1781      2.00000
     61      -0.9960      2.00000
     62      -0.9184      2.00000
     63      -0.8459      2.00000
     64      -0.7671      2.00000
     65      -0.7205      2.00000
     66      -0.6537      2.00000
     67      -0.6332      2.00000
     68      -0.6050      2.00000
     69      -0.5288      2.00000
     70      -0.5182      2.00000
     71      -0.4624      2.00000
     72      -0.3578      2.00000
     73       1.9017      2.00000
     74       1.9949      2.00000
     75       2.0880      2.00000
     76       2.1795      2.00000
     77       2.2191      2.00000
     78       2.2864      2.00000
     79       4.0726      0.00000
     80       4.2762      0.00000
     81       4.4779      0.00000
     82       4.5426      0.00000
     83       4.7029      0.00000
     84       4.9420      0.00000
     85       5.2021      0.00000
     86       5.3769      0.00000
     87       5.4848      0.00000
     88       5.5304      0.00000
     89       5.5873      0.00000
     90       5.7186      0.00000
     91       5.8303      0.00000
     92       5.9267      0.00000
     93       6.0275      0.00000
     94       6.1199      0.00000
     95       6.1268      0.00000
     96       6.2423      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4823      2.00000
      2     -59.3759      2.00000
      3     -59.2853      2.00000
      4     -59.1932      2.00000
      5     -59.1870      2.00000
      6     -59.1050      2.00000
      7     -28.3560      2.00000
      8     -28.3202      2.00000
      9     -28.2532      2.00000
     10     -28.2178      2.00000
     11     -28.1635      2.00000
     12     -28.1621      2.00000
     13     -28.1263      2.00000
     14     -28.0702      2.00000
     15     -28.0603      2.00000
     16     -28.0578      2.00000
     17     -28.0346      2.00000
     18     -28.0252      2.00000
     19     -27.9794      2.00000
     20     -27.9690      2.00000
     21     -27.9470      2.00000
     22     -27.8772      2.00000
     23     -27.8686      2.00000
     24     -27.7897      2.00000
     25     -11.8613      2.00000
     26     -11.7557      2.00000
     27     -11.6755      2.00000
     28     -11.6178      2.00000
     29     -11.5677      2.00000
     30     -11.5121      2.00000
     31     -11.4885      2.00000
     32     -11.4525      2.00000
     33     -11.3937      2.00000
     34     -11.3117      2.00000
     35     -11.2747      2.00000
     36     -11.2041      2.00000
     37      -4.3765      2.00000
     38      -4.2984      2.00000
     39      -4.2093      2.00000
     40      -4.1153      2.00000
     41      -3.9915      2.00000
     42      -3.9702      2.00000
     43      -3.7053      2.00000
     44      -3.6314      2.00000
     45      -3.5480      2.00000
     46      -3.4525      2.00000
     47      -3.2727      2.00000
     48      -3.2637      2.00000
     49      -3.0318      2.00000
     50      -2.8461      2.00000
     51      -2.6850      2.00000
     52      -2.5340      2.00000
     53      -2.5119      2.00000
     54      -2.2944      2.00000
     55      -1.7913      2.00000
     56      -1.6298      2.00000
     57      -1.5293      2.00000
     58      -1.4198      2.00000
     59      -1.3577      2.00000
     60      -1.2764      2.00000
     61      -1.1834      2.00000
     62      -1.0922      2.00000
     63      -1.0123      2.00000
     64      -0.9357      2.00000
     65      -0.8777      2.00000
     66      -0.8209      2.00000
     67      -0.7961      2.00000
     68      -0.7550      2.00000
     69      -0.6897      2.00000
     70      -0.6779      2.00000
     71      -0.6167      2.00000
     72      -0.5100      2.00000
     73       1.8622      2.00000
     74       1.9598      2.00000
     75       2.0530      2.00000
     76       2.1445      2.00000
     77       2.1810      2.00000
     78       2.2534      2.00000
     79       4.4387      0.00000
     80       4.6186      0.00000
     81       4.7876      0.00000
     82       4.9154      0.00000
     83       4.9744      0.00000
     84       5.1786      0.00000
     85       5.3375      0.00000
     86       5.4717      0.00000
     87       5.5761      0.00000
     88       5.6668      0.00000
     89       5.6832      0.00000
     90       5.8409      0.00000
     91       5.9139      0.00000
     92       6.0333      0.00000
     93       6.1332      0.00000
     94       6.1645      0.00000
     95       6.2272      0.00000
     96       6.4392      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3751      2.00000
      3     -59.2845      2.00000
      4     -59.1924      2.00000
      5     -59.1862      2.00000
      6     -59.1042      2.00000
      7     -28.3504      2.00000
      8     -28.3391      2.00000
      9     -28.2475      2.00000
     10     -28.2367      2.00000
     11     -28.1700      2.00000
     12     -28.1564      2.00000
     13     -28.1452      2.00000
     14     -28.0668      2.00000
     15     -28.0645      2.00000
     16     -28.0535      2.00000
     17     -28.0522      2.00000
     18     -28.0441      2.00000
     19     -27.9755      2.00000
     20     -27.9737      2.00000
     21     -27.9659      2.00000
     22     -27.8837      2.00000
     23     -27.8750      2.00000
     24     -27.7962      2.00000
     25     -11.6730      2.00000
     26     -11.5763      2.00000
     27     -11.5193      2.00000
     28     -11.4767      2.00000
     29     -11.4311      2.00000
     30     -11.3860      2.00000
     31     -11.3364      2.00000
     32     -11.3132      2.00000
     33     -11.2717      2.00000
     34     -11.2153      2.00000
     35     -11.1821      2.00000
     36     -11.1225      2.00000
     37      -4.7016      2.00000
     38      -4.6150      2.00000
     39      -4.5271      2.00000
     40      -4.4322      2.00000
     41      -4.3167      2.00000
     42      -4.2875      2.00000
     43      -3.9639      2.00000
     44      -3.8805      2.00000
     45      -3.7954      2.00000
     46      -3.6958      2.00000
     47      -3.5552      2.00000
     48      -3.5262      2.00000
     49      -2.8596      2.00000
     50      -2.7033      2.00000
     51      -2.5702      2.00000
     52      -2.4187      2.00000
     53      -2.3833      2.00000
     54      -2.2094      2.00000
     55      -1.7622      2.00000
     56      -1.6691      2.00000
     57      -1.5679      2.00000
     58      -1.4681      2.00000
     59      -1.3680      2.00000
     60      -1.3305      2.00000
     61      -1.3063      2.00000
     62      -1.2083      2.00000
     63      -1.1090      2.00000
     64      -1.0523      2.00000
     65      -0.9637      2.00000
     66      -0.9356      2.00000
     67      -0.8987      2.00000
     68      -0.8462      2.00000
     69      -0.7941      2.00000
     70      -0.7754      2.00000
     71      -0.7078      2.00000
     72      -0.6216      2.00000
     73       1.8658      2.00000
     74       1.9691      2.00000
     75       2.0625      2.00000
     76       2.1552      2.00000
     77       2.1936      2.00000
     78       2.2713      2.00000
     79       4.7441      0.00000
     80       4.8911      0.00000
     81       5.0207      0.00000
     82       5.1703      0.00000
     83       5.2455      0.00000
     84       5.3370      0.00000
     85       5.4710      0.00000
     86       5.5391      0.00000
     87       5.6289      0.00000
     88       5.7245      0.00000
     89       5.8001      0.00000
     90       5.8780      0.00000
     91       5.9030      0.00000
     92       6.0324      0.00000
     93       6.1414      0.00000
     94       6.1685      0.00000
     95       6.2468      0.00000
     96       6.2979      0.00000

 k-point    25 :       0.4444    0.1111   -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     -59.1859      2.00000
      6     -59.1039      2.00000
      7     -28.3484      2.00000
      8     -28.3457      2.00000
      9     -28.2456      2.00000
     10     -28.2433      2.00000
     11     -28.1722      2.00000
     12     -28.1544      2.00000
     13     -28.1518      2.00000
     14     -28.0690      2.00000
     15     -28.0625      2.00000
     16     -28.0601      2.00000
     17     -28.0506      2.00000
     18     -28.0502      2.00000
     19     -27.9777      2.00000
     20     -27.9725      2.00000
     21     -27.9718      2.00000
     22     -27.8859      2.00000
     23     -27.8773      2.00000
     24     -27.7984      2.00000
     25     -11.6023      2.00000
     26     -11.5106      2.00000
     27     -11.4713      2.00000
     28     -11.4218      2.00000
     29     -11.3900      2.00000
     30     -11.3301      2.00000
     31     -11.2967      2.00000
     32     -11.2493      2.00000
     33     -11.2283      2.00000
     34     -11.1762      2.00000
     35     -11.1488      2.00000
     36     -11.0930      2.00000
     37      -4.8164      2.00000
     38      -4.7285      2.00000
     39      -4.6408      2.00000
     40      -4.5458      2.00000
     41      -4.4318      2.00000
     42      -4.4011      2.00000
     43      -4.0582      2.00000
     44      -3.9720      2.00000
     45      -3.8859      2.00000
     46      -3.7854      2.00000
     47      -3.6533      2.00000
     48      -3.6201      2.00000
     49      -2.7864      2.00000
     50      -2.6430      2.00000
     51      -2.5232      2.00000
     52      -2.3862      2.00000
     53      -2.3321      2.00000
     54      -2.1834      2.00000
     55      -1.7489      2.00000
     56      -1.6811      2.00000
     57      -1.5804      2.00000
     58      -1.4819      2.00000
     59      -1.3702      2.00000
     60      -1.3521      2.00000
     61      -1.3452      2.00000
     62      -1.2517      2.00000
     63      -1.1352      2.00000
     64      -1.0987      2.00000
     65      -0.9968      2.00000
     66      -0.9663      2.00000
     67      -0.9339      2.00000
     68      -0.8842      2.00000
     69      -0.8256      2.00000
     70      -0.8074      2.00000
     71      -0.7341      2.00000
     72      -0.6670      2.00000
     73       1.8757      2.00000
     74       1.9802      2.00000
     75       2.0737      2.00000
     76       2.1669      2.00000
     77       2.2081      2.00000
     78       2.2866      2.00000
     79       4.8318      0.00000
     80       4.9611      0.00000
     81       5.0819      0.00000
     82       5.2347      0.00000
     83       5.3693      0.00000
     84       5.4199      0.00000
     85       5.5381      0.00000
     86       5.5849      0.00000
     87       5.6593      0.00000
     88       5.7651      0.00000
     89       5.8586      0.00000
     90       5.8843      0.00000
     91       5.9507      0.00000
     92       6.0778      0.00000
     93       6.1778      0.00000
     94       6.1986      0.00000
     95       6.2558      0.00000
     96       6.3487      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4853      2.00000
      2     -59.3788      2.00000
      3     -59.2882      2.00000
      4     -59.1961      2.00000
      5     -59.1899      2.00000
      6     -59.1079      2.00000
      7     -28.3763      2.00000
      8     -28.2736      2.00000
      9     -28.2476      2.00000
     10     -28.1824      2.00000
     11     -28.1448      2.00000
     12     -28.1438      2.00000
     13     -28.0906      2.00000
     14     -28.0780      2.00000
     15     -28.0534      2.00000
     16     -28.0405      2.00000
     17     -27.9998      2.00000
     18     -27.9617      2.00000
     19     -27.9526      2.00000
     20     -27.9492      2.00000
     21     -27.8741      2.00000
     22     -27.8574      2.00000
     23     -27.8489      2.00000
     24     -27.7699      2.00000
     25     -12.4323      2.00000
     26     -12.3121      2.00000
     27     -12.2211      2.00000
     28     -12.1271      2.00000
     29     -12.0379      2.00000
     30     -11.9920      2.00000
     31     -11.9322      2.00000
     32     -11.8052      2.00000
     33     -11.7067      2.00000
     34     -11.6037      2.00000
     35     -11.5733      2.00000
     36     -11.4748      2.00000
     37      -3.9520      2.00000
     38      -3.7462      2.00000
     39      -3.5160      2.00000
     40      -3.2312      2.00000
     41      -3.1369      2.00000
     42      -3.0886      2.00000
     43      -2.9998      2.00000
     44      -2.9202      2.00000
     45      -2.8489      2.00000
     46      -2.7980      2.00000
     47      -2.7284      2.00000
     48      -2.6804      2.00000
     49      -2.5893      2.00000
     50      -2.3796      2.00000
     51      -2.3019      2.00000
     52      -2.1915      2.00000
     53      -2.1826      2.00000
     54      -2.0706      2.00000
     55      -1.7643      2.00000
     56      -1.5899      2.00000
     57      -1.4504      2.00000
     58      -1.3743      2.00000
     59      -1.3120      2.00000
     60      -1.1491      2.00000
     61      -0.8246      2.00000
     62      -0.7367      2.00000
     63      -0.6938      2.00000
     64      -0.6409      2.00000
     65      -0.5460      2.00000
     66      -0.5312      2.00000
     67      -0.4502      2.00000
     68      -0.4273      2.00000
     69      -0.3919      2.00000
     70      -0.3825      2.00000
     71      -0.3148      2.00000
     72      -0.1626      2.00000
     73       2.1030      2.00000
     74       2.1946      2.00000
     75       2.2867      2.00000
     76       2.3788      2.00000
     77       2.4246      2.00000
     78       2.4871      2.00000
     79       3.6693      0.00000
     80       3.8992      0.00000
     81       4.1340      0.00000
     82       4.1389      0.00000
     83       4.3865      0.00000
     84       4.6282      0.00000
     85       5.0389      0.00000
     86       5.1872      0.00000
     87       5.2892      0.00000
     88       5.3588      0.00000
     89       5.3879      0.00000
     90       5.4637      0.00000
     91       5.4986      0.00000
     92       5.6623      0.00000
     93       5.6924      0.00000
     94       5.7514      0.00000
     95       5.8294      0.00000
     96       5.9205      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4838      2.00000
      2     -59.3774      2.00000
      3     -59.2867      2.00000
      4     -59.1946      2.00000
      5     -59.1885      2.00000
      6     -59.1065      2.00000
      7     -28.3661      2.00000
      8     -28.2783      2.00000
      9     -28.2633      2.00000
     10     -28.1756      2.00000
     11     -28.1722      2.00000
     12     -28.1601      2.00000
     13     -28.0842      2.00000
     14     -28.0803      2.00000
     15     -28.0678      2.00000
     16     -28.0569      2.00000
     17     -27.9925      2.00000
     18     -27.9895      2.00000
     19     -27.9832      2.00000
     20     -27.9656      2.00000
     21     -27.9049      2.00000
     22     -27.8738      2.00000
     23     -27.8651      2.00000
     24     -27.7862      2.00000
     25     -12.1634      2.00000
     26     -12.0484      2.00000
     27     -11.9606      2.00000
     28     -11.8730      2.00000
     29     -11.7847      2.00000
     30     -11.7766      2.00000
     31     -11.7268      2.00000
     32     -11.6498      2.00000
     33     -11.5600      2.00000
     34     -11.4628      2.00000
     35     -11.4289      2.00000
     36     -11.3422      2.00000
     37      -3.7836      2.00000
     38      -3.6253      2.00000
     39      -3.5720      2.00000
     40      -3.4612      2.00000
     41      -3.3679      2.00000
     42      -3.3248      2.00000
     43      -3.2550      2.00000
     44      -3.2526      2.00000
     45      -3.1617      2.00000
     46      -3.0623      2.00000
     47      -3.0012      2.00000
     48      -2.8345      2.00000
     49      -2.7766      2.00000
     50      -2.6659      2.00000
     51      -2.6415      2.00000
     52      -2.6317      2.00000
     53      -2.5355      2.00000
     54      -2.4245      2.00000
     55      -1.9578      2.00000
     56      -1.7745      2.00000
     57      -1.6451      2.00000
     58      -1.5427      2.00000
     59      -1.5262      2.00000
     60      -1.3781      2.00000
     61      -1.1921      2.00000
     62      -1.0959      2.00000
     63      -1.0035      2.00000
     64      -0.9108      2.00000
     65      -0.8988      2.00000
     66      -0.8133      2.00000
     67      -0.7633      2.00000
     68      -0.7393      2.00000
     69      -0.6197      2.00000
     70      -0.5798      2.00000
     71      -0.5080      2.00000
     72      -0.3453      2.00000
     73       2.0893      2.00000
     74       2.1869      2.00000
     75       2.2793      2.00000
     76       2.3722      2.00000
     77       2.4144      2.00000
     78       2.4833      2.00000
     79       3.8062      0.00000
     80       4.0294      0.00000
     81       4.2647      0.00000
     82       4.3163      0.00000
     83       4.5303      0.00000
     84       4.8031      0.00000
     85       5.1294      0.00000
     86       5.2922      0.00000
     87       5.3857      0.00000
     88       5.4503      0.00000
     89       5.4799      0.00000
     90       5.6000      0.00000
     91       5.8852      0.00000
     92       6.0262      0.00000
     93       6.1152      0.00000
     94       6.1498      0.00000
     95       6.2014      0.00000
     96       6.2673      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4825      2.00000
      2     -59.3761      2.00000
      3     -59.2854      2.00000
      4     -59.1933      2.00000
      5     -59.1872      2.00000
      6     -59.1052      2.00000
      7     -28.3571      2.00000
      8     -28.3043      2.00000
      9     -28.2543      2.00000
     10     -28.2018      2.00000
     11     -28.1750      2.00000
     12     -28.1631      2.00000
     13     -28.1103      2.00000
     14     -28.0718      2.00000
     15     -28.0712      2.00000
     16     -28.0588      2.00000
     17     -28.0186      2.00000
     18     -28.0093      2.00000
     19     -27.9805      2.00000
     20     -27.9805      2.00000
     21     -27.9310      2.00000
     22     -27.8887      2.00000
     23     -27.8800      2.00000
     24     -27.8012      2.00000
     25     -11.9017      2.00000
     26     -11.7940      2.00000
     27     -11.7119      2.00000
     28     -11.6466      2.00000
     29     -11.5980      2.00000
     30     -11.5338      2.00000
     31     -11.5257      2.00000
     32     -11.4782      2.00000
     33     -11.4141      2.00000
     34     -11.3282      2.00000
     35     -11.2920      2.00000
     36     -11.2184      2.00000
     37      -4.0761      2.00000
     38      -4.0160      2.00000
     39      -3.9228      2.00000
     40      -3.8308      2.00000
     41      -3.6976      2.00000
     42      -3.6906      2.00000
     43      -3.5192      2.00000
     44      -3.4524      2.00000
     45      -3.3671      2.00000
     46      -3.2832      2.00000
     47      -3.1231      2.00000
     48      -3.0618      2.00000
     49      -3.0270      2.00000
     50      -2.8548      2.00000
     51      -2.7078      2.00000
     52      -2.5840      2.00000
     53      -2.5558      2.00000
     54      -2.3610      2.00000
     55      -2.0133      2.00000
     56      -1.8663      2.00000
     57      -1.7685      2.00000
     58      -1.6653      2.00000
     59      -1.6309      2.00000
     60      -1.5313      2.00000
     61      -1.5099      2.00000
     62      -1.4026      2.00000
     63      -1.3064      2.00000
     64      -1.1992      2.00000
     65      -1.1219      2.00000
     66      -1.0829      2.00000
     67      -1.0589      2.00000
     68      -0.9175      2.00000
     69      -0.7989      2.00000
     70      -0.7468      2.00000
     71      -0.6858      2.00000
     72      -0.5252      2.00000
     73       2.1053      2.00000
     74       2.1996      2.00000
     75       2.2927      2.00000
     76       2.3842      2.00000
     77       2.4212      2.00000
     78       2.4901      2.00000
     79       4.1411      0.00000
     80       4.3401      0.00000
     81       4.5452      0.00000
     82       4.6613      0.00000
     83       4.7869      0.00000
     84       5.0489      0.00000
     85       5.2069      0.00000
     86       5.3300      0.00000
     87       5.4314      0.00000
     88       5.5154      0.00000
     89       5.5280      0.00000
     90       5.6748      0.00000
     91       6.1462      0.00000
     92       6.2744      0.00000
     93       6.3520      0.00000
     94       6.4433      0.00000
     95       6.5123      0.00000
     96       6.5758      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3751      2.00000
      3     -59.2845      2.00000
      4     -59.1924      2.00000
      5     -59.1862      2.00000
      6     -59.1042      2.00000
      7     -28.3504      2.00000
      8     -28.3232      2.00000
      9     -28.2476      2.00000
     10     -28.2208      2.00000
     11     -28.1863      2.00000
     12     -28.1564      2.00000
     13     -28.1293      2.00000
     14     -28.0832      2.00000
     15     -28.0645      2.00000
     16     -28.0522      2.00000
     17     -28.0376      2.00000
     18     -28.0282      2.00000
     19     -27.9919      2.00000
     20     -27.9737      2.00000
     21     -27.9500      2.00000
     22     -27.9001      2.00000
     23     -27.8914      2.00000
     24     -27.8126      2.00000
     25     -11.6861      2.00000
     26     -11.5872      2.00000
     27     -11.5265      2.00000
     28     -11.4841      2.00000
     29     -11.4344      2.00000
     30     -11.3929      2.00000
     31     -11.3388      2.00000
     32     -11.3232      2.00000
     33     -11.2750      2.00000
     34     -11.2161      2.00000
     35     -11.1832      2.00000
     36     -11.1217      2.00000
     37      -4.4217      2.00000
     38      -4.3434      2.00000
     39      -4.2543      2.00000
     40      -4.1609      2.00000
     41      -4.0410      2.00000
     42      -4.0187      2.00000
     43      -3.7898      2.00000
     44      -3.7188      2.00000
     45      -3.6371      2.00000
     46      -3.5400      2.00000
     47      -3.3888      2.00000
     48      -3.3769      2.00000
     49      -2.8865      2.00000
     50      -2.7309      2.00000
     51      -2.5992      2.00000
     52      -2.4524      2.00000
     53      -2.3972      2.00000
     54      -2.2567      2.00000
     55      -2.0304      2.00000
     56      -1.9405      2.00000
     57      -1.8467      2.00000
     58      -1.7551      2.00000
     59      -1.7322      2.00000
     60      -1.6763      2.00000
     61      -1.6364      2.00000
     62      -1.6028      2.00000
     63      -1.4979      2.00000
     64      -1.3877      2.00000
     65      -1.3363      2.00000
     66      -1.2529      2.00000
     67      -1.2121      2.00000
     68      -1.0491      2.00000
     69      -0.9339      2.00000
     70      -0.8679      2.00000
     71      -0.8261      2.00000
     72      -0.6766      2.00000
     73       2.1456      2.00000
     74       2.2478      2.00000
     75       2.3410      2.00000
     76       2.4330      2.00000
     77       2.4678      2.00000
     78       2.5451      2.00000
     79       4.5770      0.00000
     80       4.7381      0.00000
     81       4.8914      0.00000
     82       5.0558      0.00000
     83       5.1044      0.00000
     84       5.1549      0.00000
     85       5.3109      0.00000
     86       5.4202      0.00000
     87       5.4727      0.00000
     88       5.5531      0.00000
     89       5.5621      0.00000
     90       5.7269      0.00000
     91       6.0075      0.00000
     92       6.1547      0.00000
     93       6.2861      0.00000
     94       6.4249      0.00000
     95       6.5166      0.00000
     96       6.6133      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4810      2.00000
      2     -59.3746      2.00000
      3     -59.2840      2.00000
      4     -59.1919      2.00000
      5     -59.1857      2.00000
      6     -59.1037      2.00000
      7     -28.3468      2.00000
      8     -28.3332      2.00000
      9     -28.2440      2.00000
     10     -28.2307      2.00000
     11     -28.1923      2.00000
     12     -28.1528      2.00000
     13     -28.1393      2.00000
     14     -28.0892      2.00000
     15     -28.0609      2.00000
     16     -28.0486      2.00000
     17     -28.0476      2.00000
     18     -28.0381      2.00000
     19     -27.9979      2.00000
     20     -27.9702      2.00000
     21     -27.9600      2.00000
     22     -27.9061      2.00000
     23     -27.8974      2.00000
     24     -27.8186      2.00000
     25     -11.5603      2.00000
     26     -11.4700      2.00000
     27     -11.4397      2.00000
     28     -11.3875      2.00000
     29     -11.3573      2.00000
     30     -11.2947      2.00000
     31     -11.2648      2.00000
     32     -11.2086      2.00000
     33     -11.1979      2.00000
     34     -11.1431      2.00000
     35     -11.1224      2.00000
     36     -11.0676      2.00000
     37      -4.6141      2.00000
     38      -4.5281      2.00000
     39      -4.4402      2.00000
     40      -4.3460      2.00000
     41      -4.2294      2.00000
     42      -4.2016      2.00000
     43      -3.9559      2.00000
     44      -3.8799      2.00000
     45      -3.7952      2.00000
     46      -3.6966      2.00000
     47      -3.5643      2.00000
     48      -3.5406      2.00000
     49      -2.7661      2.00000
     50      -2.6274      2.00000
     51      -2.5124      2.00000
     52      -2.3835      2.00000
     53      -2.3016      2.00000
     54      -2.1931      2.00000
     55      -2.0606      2.00000
     56      -1.9812      2.00000
     57      -1.9135      2.00000
     58      -1.8432      2.00000
     59      -1.7834      2.00000
     60      -1.7340      2.00000
     61      -1.6953      2.00000
     62      -1.6597      2.00000
     63      -1.5708      2.00000
     64      -1.4707      2.00000
     65      -1.4423      2.00000
     66      -1.3386      2.00000
     67      -1.2862      2.00000
     68      -1.1184      2.00000
     69      -1.0068      2.00000
     70      -0.9316      2.00000
     71      -0.9021      2.00000
     72      -0.7701      2.00000
     73       2.1849      2.00000
     74       2.2953      2.00000
     75       2.3896      2.00000
     76       2.4837      2.00000
     77       2.5198      2.00000
     78       2.6059      2.00000
     79       4.8904      0.00000
     80       5.0287      0.00000
     81       5.1304      0.00000
     82       5.2082      0.00000
     83       5.2669      0.00000
     84       5.3743      0.00000
     85       5.4835      0.00000
     86       5.5119      0.00000
     87       5.5707      0.00000
     88       5.5761      0.00000
     89       5.6225      0.00000
     90       5.7907      0.00000
     91       5.9936      0.00000
     92       6.0937      0.00000
     93       6.1874      0.00000
     94       6.2670      0.00000
     95       6.3347      0.00000
     96       6.4360      0.00000

 k-point    31 :       0.2222    0.2222   -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     -59.1872      2.00000
      6     -59.1052      2.00000
      7     -28.3574      2.00000
      8     -28.2972      2.00000
      9     -28.2547      2.00000
     10     -28.1946      2.00000
     11     -28.1805      2.00000
     12     -28.1635      2.00000
     13     -28.1032      2.00000
     14     -28.0773      2.00000
     15     -28.0716      2.00000
     16     -28.0592      2.00000
     17     -28.0115      2.00000
     18     -28.0022      2.00000
     19     -27.9860      2.00000
     20     -27.9808      2.00000
     21     -27.9239      2.00000
     22     -27.8942      2.00000
     23     -27.8855      2.00000
     24     -27.8067      2.00000
     25     -11.9158      2.00000
     26     -11.8075      2.00000
     27     -11.7248      2.00000
     28     -11.6571      2.00000
     29     -11.6083      2.00000
     30     -11.5416      2.00000
     31     -11.5388      2.00000
     32     -11.4872      2.00000
     33     -11.4210      2.00000
     34     -11.3339      2.00000
     35     -11.2979      2.00000
     36     -11.2233      2.00000
     37      -3.9302      2.00000
     38      -3.8757      2.00000
     39      -3.7843      2.00000
     40      -3.6916      2.00000
     41      -3.5588      2.00000
     42      -3.5533      2.00000
     43      -3.4419      2.00000
     44      -3.3637      2.00000
     45      -3.2770      2.00000
     46      -3.2208      2.00000
     47      -3.1081      2.00000
     48      -2.9778      2.00000
     49      -2.9570      2.00000
     50      -2.8404      2.00000
     51      -2.7189      2.00000
     52      -2.6135      2.00000
     53      -2.5875      2.00000
     54      -2.4297      2.00000
     55      -2.0964      2.00000
     56      -1.9658      2.00000
     57      -1.8772      2.00000
     58      -1.7771      2.00000
     59      -1.7618      2.00000
     60      -1.6762      2.00000
     61      -1.6499      2.00000
     62      -1.5772      2.00000
     63      -1.4878      2.00000
     64      -1.3892      2.00000
     65      -1.3102      2.00000
     66      -1.2590      2.00000
     67      -1.0726      2.00000
     68      -0.9088      2.00000
     69      -0.7896      2.00000
     70      -0.7285      2.00000
     71      -0.6723      2.00000
     72      -0.5122      2.00000
     73       2.2053      2.00000
     74       2.3000      2.00000
     75       2.3930      2.00000
     76       2.4849      2.00000
     77       2.5217      2.00000
     78       2.5902      2.00000
     79       3.9965      0.00000
     80       4.2055      0.00000
     81       4.4278      0.00000
     82       4.5405      0.00000
     83       4.6902      0.00000
     84       4.9772      0.00000
     85       5.1292      0.00000
     86       5.2540      0.00000
     87       5.3605      0.00000
     88       5.4439      0.00000
     89       5.4551      0.00000
     90       5.5917      0.00000
     91       6.3197      0.00000
     92       6.3868      0.00000
     93       6.4703      0.00000
     94       6.5530      0.00000
     95       6.5948      0.00000
     96       6.6367      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4815      2.00000
      2     -59.3751      2.00000
      3     -59.2845      2.00000
      4     -59.1924      2.00000
      5     -59.1862      2.00000
      6     -59.1042      2.00000
      7     -28.3504      2.00000
      8     -28.3103      2.00000
      9     -28.2475      2.00000
     10     -28.2078      2.00000
     11     -28.1993      2.00000
     12     -28.1564      2.00000
     13     -28.1164      2.00000
     14     -28.0963      2.00000
     15     -28.0645      2.00000
     16     -28.0522      2.00000
     17     -28.0247      2.00000
     18     -28.0153      2.00000
     19     -28.0049      2.00000
     20     -27.9737      2.00000
     21     -27.9371      2.00000
     22     -27.9132      2.00000
     23     -27.9044      2.00000
     24     -27.8256      2.00000
     25     -11.6945      2.00000
     26     -11.5943      2.00000
     27     -11.5313      2.00000
     28     -11.4889      2.00000
     29     -11.4367      2.00000
     30     -11.3972      2.00000
     31     -11.3403      2.00000
     32     -11.3296      2.00000
     33     -11.2771      2.00000
     34     -11.2166      2.00000
     35     -11.1838      2.00000
     36     -11.1211      2.00000
     37      -4.1687      2.00000
     38      -4.1088      2.00000
     39      -4.0170      2.00000
     40      -3.9251      2.00000
     41      -3.8003      2.00000
     42      -3.7919      2.00000
     43      -3.6380      2.00000
     44      -3.5786      2.00000
     45      -3.5045      2.00000
     46      -3.4100      2.00000
     47      -3.2621      2.00000
     48      -3.2466      2.00000
     49      -2.9243      2.00000
     50      -2.7756      2.00000
     51      -2.6557      2.00000
     52      -2.5449      2.00000
     53      -2.4256      2.00000
     54      -2.4130      2.00000
     55      -2.1725      2.00000
     56      -2.1254      2.00000
     57      -2.0522      2.00000
     58      -2.0163      2.00000
     59      -1.9626      2.00000
     60      -1.9300      2.00000
     61      -1.9047      2.00000
     62      -1.8642      2.00000
     63      -1.8265      2.00000
     64      -1.7503      2.00000
     65      -1.7140      2.00000
     66      -1.6434      2.00000
     67      -1.1971      2.00000
     68      -1.0424      2.00000
     69      -0.9292      2.00000
     70      -0.8481      2.00000
     71      -0.8190      2.00000
     72      -0.6689      2.00000
     73       2.3401      2.00000
     74       2.4336      2.00000
     75       2.5266      2.00000
     76       2.6176      2.00000
     77       2.6512      2.00000
     78       2.7198      2.00000
     79       4.3591      0.00000
     80       4.5263      0.00000
     81       4.6921      0.00000
     82       4.8832      0.00000
     83       4.9046      0.00000
     84       4.9977      0.00000
     85       5.1587      0.00000
     86       5.2221      0.00000
     87       5.3175      0.00000
     88       5.3870      0.00000
     89       5.4381      0.00000
     90       5.5905      0.00000
     91       6.3391      0.00000
     92       6.4617      0.00000
     93       6.5357      0.00000
     94       6.6350      0.00000
     95       6.6808      0.00000
     96       6.7826      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4809      2.00000
      2     -59.3744      2.00000
      3     -59.2838      2.00000
      4     -59.1917      2.00000
      5     -59.1856      2.00000
      6     -59.1035      2.00000
      7     -28.3458      2.00000
      8     -28.3178      2.00000
      9     -28.2429      2.00000
     10     -28.2153      2.00000
     11     -28.2128      2.00000
     12     -28.1518      2.00000
     13     -28.1239      2.00000
     14     -28.1098      2.00000
     15     -28.0599      2.00000
     16     -28.0476      2.00000
     17     -28.0321      2.00000
     18     -28.0227      2.00000
     19     -28.0185      2.00000
     20     -27.9691      2.00000
     21     -27.9446      2.00000
     22     -27.9267      2.00000
     23     -27.9179      2.00000
     24     -27.8392      2.00000
     25     -11.5361      2.00000
     26     -11.4462      2.00000
     27     -11.4200      2.00000
     28     -11.3674      2.00000
     29     -11.3358      2.00000
     30     -11.2740      2.00000
     31     -11.2437      2.00000
     32     -11.1843      2.00000
     33     -11.1789      2.00000
     34     -11.1211      2.00000
     35     -11.1052      2.00000
     36     -11.0507      2.00000
     37      -4.3431      2.00000
     38      -4.2656      2.00000
     39      -4.1777      2.00000
     40      -4.0851      2.00000
     41      -3.9632      2.00000
     42      -3.9457      2.00000
     43      -3.8159      2.00000
     44      -3.7602      2.00000
     45      -3.6755      2.00000
     46      -3.5795      2.00000
     47      -3.4460      2.00000
     48      -3.4390      2.00000
     49      -2.8071      2.00000
     50      -2.6845      2.00000
     51      -2.5933      2.00000
     52      -2.5113      2.00000
     53      -2.3958      2.00000
     54      -2.3822      2.00000
     55      -2.3181      2.00000
     56      -2.2924      2.00000
     57      -2.2281      2.00000
     58      -2.1718      2.00000
     59      -2.1174      2.00000
     60      -2.0557      2.00000
     61      -1.9850      2.00000
     62      -1.9836      2.00000
     63      -1.9591      2.00000
     64      -1.9419      2.00000
     65      -1.8777      2.00000
     66      -1.8121      2.00000
     67      -1.2748      2.00000
     68      -1.1272      2.00000
     69      -1.0233      2.00000
     70      -0.9247      2.00000
     71      -0.9215      2.00000
     72      -0.7865      2.00000
     73       2.4607      2.00000
     74       2.5669      2.00000
     75       2.6602      2.00000
     76       2.7527      2.00000
     77       2.7869      2.00000
     78       2.8682      2.00000
     79       4.7360      0.00000
     80       4.8301      0.00000
     81       4.9195      0.00000
     82       4.9609      0.00000
     83       5.0398      0.00000
     84       5.1723      0.00000
     85       5.3032      0.00000
     86       5.3240      0.00000
     87       5.3314      0.00000
     88       5.3925      0.00000
     89       5.4724      0.00000
     90       5.6103      0.00000
     91       6.0565      0.00000
     92       6.1471      0.00000
     93       6.2674      0.00000
     94       6.3765      0.00000
     95       6.4584      0.00000
     96       6.5363      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4806      2.00000
      2     -59.3742      2.00000
      3     -59.2836      2.00000
      4     -59.1915      2.00000
      5     -59.1853      2.00000
      6     -59.1033      2.00000
      7     -28.3442      2.00000
      8     -28.3201      2.00000
      9     -28.2413      2.00000
     10     -28.2178      2.00000
     11     -28.2176      2.00000
     12     -28.1502      2.00000
     13     -28.1262      2.00000
     14     -28.1147      2.00000
     15     -28.0583      2.00000
     16     -28.0460      2.00000
     17     -28.0345      2.00000
     18     -28.0250      2.00000
     19     -28.0234      2.00000
     20     -27.9675      2.00000
     21     -27.9469      2.00000
     22     -27.9316      2.00000
     23     -27.9228      2.00000
     24     -27.8441      2.00000
     25     -11.4768      2.00000
     26     -11.3967      2.00000
     27     -11.3788      2.00000
     28     -11.3358      2.00000
     29     -11.2872      2.00000
     30     -11.2408      2.00000
     31     -11.1961      2.00000
     32     -11.1489      2.00000
     33     -11.1320      2.00000
     34     -11.0847      2.00000
     35     -11.0770      2.00000
     36     -11.0238      2.00000
     37      -4.4067      2.00000
     38      -4.3219      2.00000
     39      -4.2349      2.00000
     40      -4.1419      2.00000
     41      -4.0206      2.00000
     42      -3.9993      2.00000
     43      -3.8831      2.00000
     44      -3.8253      2.00000
     45      -3.7382      2.00000
     46      -3.6419      2.00000
     47      -3.5168      2.00000
     48      -3.5036      2.00000
     49      -2.7813      2.00000
     50      -2.6327      2.00000
     51      -2.5756      2.00000
     52      -2.5171      2.00000
     53      -2.4795      2.00000
     54      -2.3947      2.00000
     55      -2.3354      2.00000
     56      -2.3132      2.00000
     57      -2.2960      2.00000
     58      -2.2227      2.00000
     59      -2.1974      2.00000
     60      -2.0787      2.00000
     61      -2.0294      2.00000
     62      -2.0076      2.00000
     63      -1.9981      2.00000
     64      -1.9742      2.00000
     65      -1.8969      2.00000
     66      -1.8409      2.00000
     67      -1.3020      2.00000
     68      -1.1552      2.00000
     69      -1.0570      2.00000
     70      -0.9577      2.00000
     71      -0.9511      2.00000
     72      -0.8323      2.00000
     73       2.5145      2.00000
     74       2.6261      2.00000
     75       2.7207      2.00000
     76       2.8150      2.00000
     77       2.8505      2.00000
     78       2.9389      2.00000
     79       4.7761      0.00000
     80       4.8856      0.00000
     81       4.9618      0.00000
     82       5.0631      0.00000
     83       5.2751      0.00000
     84       5.2939      0.00000
     85       5.3044      0.00000
     86       5.3530      0.00000
     87       5.4458      0.00000
     88       5.5629      0.00000
     89       5.5788      0.00000
     90       5.6309      0.00000
     91       5.8425      0.00000
     92       5.9015      0.00000
     93       6.0565      0.00000
     94       6.1497      0.00000
     95       6.2948      0.00000
     96       6.3352      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4808      2.00000
      2     -59.3744      2.00000
      3     -59.2838      2.00000
      4     -59.1917      2.00000
      5     -59.1855      2.00000
      6     -59.1035      2.00000
      7     -28.3455      2.00000
      8     -28.3097      2.00000
      9     -28.2426      2.00000
     10     -28.2227      2.00000
     11     -28.2072      2.00000
     12     -28.1514      2.00000
     13     -28.1197      2.00000
     14     -28.1157      2.00000
     15     -28.0596      2.00000
     16     -28.0472      2.00000
     17     -28.0284      2.00000
     18     -28.0240      2.00000
     19     -28.0146      2.00000
     20     -27.9688      2.00000
     21     -27.9366      2.00000
     22     -27.9364      2.00000
     23     -27.9278      2.00000
     24     -27.8491      2.00000
     25     -11.5283      2.00000
     26     -11.4384      2.00000
     27     -11.4134      2.00000
     28     -11.3606      2.00000
     29     -11.3284      2.00000
     30     -11.2671      2.00000
     31     -11.2364      2.00000
     32     -11.1762      2.00000
     33     -11.1724      2.00000
     34     -11.1134      2.00000
     35     -11.0993      2.00000
     36     -11.0448      2.00000
     37      -4.1828      2.00000
     38      -4.1192      2.00000
     39      -4.0321      2.00000
     40      -3.9395      2.00000
     41      -3.8127      2.00000
     42      -3.8089      2.00000
     43      -3.7364      2.00000
     44      -3.6970      2.00000
     45      -3.6135      2.00000
     46      -3.5174      2.00000
     47      -3.3915      2.00000
     48      -3.3845      2.00000
     49      -2.8787      2.00000
     50      -2.7941      2.00000
     51      -2.6900      2.00000
     52      -2.6655      2.00000
     53      -2.5606      2.00000
     54      -2.5283      2.00000
     55      -2.4072      2.00000
     56      -2.4018      2.00000
     57      -2.3620      2.00000
     58      -2.2997      2.00000
     59      -2.2273      2.00000
     60      -2.1686      2.00000
     61      -2.1194      2.00000
     62      -2.1055      2.00000
     63      -2.0992      2.00000
     64      -2.0291      2.00000
     65      -1.9905      2.00000
     66      -1.9558      2.00000
     67      -1.2631      2.00000
     68      -1.1283      2.00000
     69      -1.0259      2.00000
     70      -0.9263      2.00000
     71      -0.9212      2.00000
     72      -0.7917      2.00000
     73       2.5862      2.00000
     74       2.6857      2.00000
     75       2.7778      2.00000
     76       2.8695      2.00000
     77       2.9029      2.00000
     78       2.9756      2.00000
     79       4.6515      0.00000
     80       4.7088      0.00000
     81       4.8219      0.00000
     82       4.8445      0.00000
     83       4.9358      0.00000
     84       5.0635      0.00000
     85       5.1928      0.00000
     86       5.1966      0.00000
     87       5.2438      0.00000
     88       5.2738      0.00000
     89       5.3523      0.00000
     90       5.5054      0.00000
     91       6.1051      0.00000
     92       6.2619      0.00000
     93       6.3759      0.00000
     94       6.4495      0.00000
     95       6.4672      0.00000
     96       6.5347      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4804      2.00000
      2     -59.3740      2.00000
      3     -59.2834      2.00000
      4     -59.1913      2.00000
      5     -59.1851      2.00000
      6     -59.1031      2.00000
      7     -28.3428      2.00000
      8     -28.3058      2.00000
      9     -28.2399      2.00000
     10     -28.2387      2.00000
     11     -28.2033      2.00000
     12     -28.1488      2.00000
     13     -28.1357      2.00000
     14     -28.1119      2.00000
     15     -28.0569      2.00000
     16     -28.0446      2.00000
     17     -28.0443      2.00000
     18     -28.0201      2.00000
     19     -28.0107      2.00000
     20     -27.9661      2.00000
     21     -27.9526      2.00000
     22     -27.9437      2.00000
     23     -27.9326      2.00000
     24     -27.8650      2.00000
     25     -11.4324      2.00000
     26     -11.3632      2.00000
     27     -11.3429      2.00000
     28     -11.3096      2.00000
     29     -11.2481      2.00000
     30     -11.2145      2.00000
     31     -11.1570      2.00000
     32     -11.1232      2.00000
     33     -11.0917      2.00000
     34     -11.0545      2.00000
     35     -11.0525      2.00000
     36     -10.9984      2.00000
     37      -4.1570      2.00000
     38      -4.0841      2.00000
     39      -4.0022      2.00000
     40      -3.9110      2.00000
     41      -3.7905      2.00000
     42      -3.7776      2.00000
     43      -3.7751      2.00000
     44      -3.7590      2.00000
     45      -3.6651      2.00000
     46      -3.5691      2.00000
     47      -3.4605      2.00000
     48      -3.4596      2.00000
     49      -3.0074      2.00000
     50      -2.9759      2.00000
     51      -2.8919      2.00000
     52      -2.8031      2.00000
     53      -2.7061      2.00000
     54      -2.6699      2.00000
     55      -2.6186      2.00000
     56      -2.6033      2.00000
     57      -2.5015      2.00000
     58      -2.4325      2.00000
     59      -2.3860      2.00000
     60      -2.2106      2.00000
     61      -2.2005      2.00000
     62      -2.1613      2.00000
     63      -2.1482      2.00000
     64      -2.1064      2.00000
     65      -2.0225      2.00000
     66      -1.9643      2.00000
     67      -1.2903      2.00000
     68      -1.1718      2.00000
     69      -1.0794      2.00000
     70      -0.9853      2.00000
     71      -0.9589      2.00000
     72      -0.8669      2.00000
     73       2.7723      2.00000
     74       2.8774      2.00000
     75       2.9702      2.00000
     76       3.0627      2.00000
     77       3.1001      2.00000
     78       3.1792      2.00000
     79       4.6715      0.00000
     80       4.7265      0.00000
     81       4.8052      0.00000
     82       4.9003      0.00000
     83       5.0606      0.00000
     84       5.1053      0.00000
     85       5.1420      0.00000
     86       5.1572      0.00000
     87       5.2395      0.00000
     88       5.3403      0.00000
     89       5.3661      0.00000
     90       5.3917      0.00000
     91       5.7844      0.00000
     92       5.9921      0.00000
     93       6.0757      0.00000
     94       6.2884      0.00000
     95       6.3060      0.00000
     96       6.3395      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4803      2.00000
      2     -59.3739      2.00000
      3     -59.2832      2.00000
      4     -59.1911      2.00000
      5     -59.1850      2.00000
      6     -59.1030      2.00000
      7     -28.3418      2.00000
      8     -28.2969      2.00000
      9     -28.2524      2.00000
     10     -28.2389      2.00000
     11     -28.1944      2.00000
     12     -28.1494      2.00000
     13     -28.1477      2.00000
     14     -28.1030      2.00000
     15     -28.0580      2.00000
     16     -28.0558      2.00000
     17     -28.0436      2.00000
     18     -28.0113      2.00000
     19     -28.0018      2.00000
     20     -27.9663      2.00000
     21     -27.9651      2.00000
     22     -27.9574      2.00000
     23     -27.9237      2.00000
     24     -27.8787      2.00000
     25     -11.3940      2.00000
     26     -11.3383      2.00000
     27     -11.3179      2.00000
     28     -11.2844      2.00000
     29     -11.2207      2.00000
     30     -11.1903      2.00000
     31     -11.1293      2.00000
     32     -11.0996      2.00000
     33     -11.0594      2.00000
     34     -11.0348      2.00000
     35     -11.0337      2.00000
     36     -10.9772      2.00000
     37      -3.9882      2.00000
     38      -3.9760      2.00000
     39      -3.8856      2.00000
     40      -3.7920      2.00000
     41      -3.7482      2.00000
     42      -3.7293      2.00000
     43      -3.6728      2.00000
     44      -3.6309      2.00000
     45      -3.6246      2.00000
     46      -3.5169      2.00000
     47      -3.4714      2.00000
     48      -3.4583      2.00000
     49      -3.2326      2.00000
     50      -3.2223      2.00000
     51      -3.1355      2.00000
     52      -3.0334      2.00000
     53      -2.9167      2.00000
     54      -2.8845      2.00000
     55      -2.7923      2.00000
     56      -2.6891      2.00000
     57      -2.5989      2.00000
     58      -2.5180      2.00000
     59      -2.3974      2.00000
     60      -2.2962      2.00000
     61      -2.2377      2.00000
     62      -2.2129      2.00000
     63      -2.1367      2.00000
     64      -2.1251      2.00000
     65      -2.0364      2.00000
     66      -1.9715      2.00000
     67      -1.2886      2.00000
     68      -1.1889      2.00000
     69      -1.0991      2.00000
     70      -1.0073      2.00000
     71      -0.9701      2.00000
     72      -0.8979      2.00000
     73       2.9299      2.00000
     74       3.0276      2.00000
     75       3.1197      2.00000
     76       3.2107      2.00000
     77       3.2531      2.00000
     78       3.3247      2.00000
     79       4.6065      0.00000
     80       4.6758      0.00000
     81       4.7602      0.00000
     82       4.8552      0.00000
     83       4.9204      0.00000
     84       5.0232      0.00000
     85       5.0908      0.00000
     86       5.0957      0.00000
     87       5.1291      0.00000
     88       5.2015      0.00000
     89       5.2230      0.00000
     90       5.2965      0.00000
     91       5.8919      0.00000
     92       6.0091      0.00000
     93       6.0366      0.00000
     94       6.1866      0.00000
     95       6.2477      0.00000
     96       6.4418      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
 65.816  69.439  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.439  73.265  -0.000   0.085   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   0.085   0.000  17.006  -0.000   0.000  22.665  -0.000
  0.000   0.000  -0.000  -0.000  17.006  -0.000  -0.000  22.665
 -0.000  -0.000  22.665   0.000  -0.000  30.216   0.000  -0.000
  0.109   0.115   0.000  22.665  -0.000   0.000  30.216  -0.000
  0.000   0.000  -0.000  -0.000  22.665  -0.000  -0.000  30.216
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.857  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910  -0.000  -0.000  -0.942   0.000   0.000   0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.933   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246  -0.000  -0.000  -1.267   0.000  -0.000   0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145   0.000  -0.000   0.488   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.857  -0.942  -0.000  -1.267   0.000   0.000   0.489  -0.000   0.000  -0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.488   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000  -0.000   0.171  -0.000   0.000  -0.045   0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.510   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   9.645
--------------------------------------------------
tot         30.557  70.074  10.536 111.167
 
    CHARGE:  cpu time    1.1826: real time    1.1845
    FORLOC:  cpu time    0.0118: real time    0.0118
    FORNL :  cpu time    6.3634: real time    6.3757
    STRESS:  cpu time   18.8110: real time   18.8479
    FORCOR:  cpu time    0.0895: real time    0.0897
    FORHAR:  cpu time    0.0291: real time    0.0292
    MIXING:  cpu time    0.0056: real time    0.0056
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.11942

 E6    (eV) :    -2.0160
 E8    (eV) :    -3.1034
 % E8        : 60.62
    FORVDW:  cpu time    0.0640: real time    0.0660

  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  263848.45722263848.45722************    -0.00000     0.00000    -0.00000
  Hartree266502.26299266502.26299************     0.00000    -0.00000     0.00000
  E(xc)    -663.64860  -663.64860  -665.31455    -0.00000    -0.00000     0.00000
  Local  ************************533320.41091    -0.00013     0.00000    -0.00000
  n-local  1360.37444  1369.24903  1381.56820   -25.96411     0.19872    -0.02331
  augment  -408.19741  -408.19725  -408.96555     0.00014    -0.00000     0.00000
  Kinetic  2334.34323  2385.00756  2319.80553   -73.44099    -0.57010    -1.94894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.66261    -4.66261    -4.29278    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16755    42.16755    45.82461     0.00000     0.00000    -0.00000
  in kB      75.77493    75.77493    82.34666     0.00000     0.00000    -0.00000
  external pressure =       77.97 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
 -----------------------------------------------------------------------------------------------
   0.117E-06 -.569E-07 0.416E+04   0.757E-07 -.422E-07 -.417E+04   -.139E-16 0.710E-17 0.814E+00   0.114E-07 -.658E-08 -.509E-01
   0.859E-07 -.619E-08 0.285E+04   0.794E-07 -.443E-07 -.284E+04   0.000E+00 -.141E-16 -.117E+01   0.889E-08 -.513E-08 0.445E-01
   -.743E-06 0.397E-06 0.266E+04   -.151E-06 0.889E-07 -.266E+04   -.867E-18 0.152E-17 0.110E+01   0.961E-08 -.555E-08 -.467E-01
   -.749E-06 0.438E-06 0.134E+04   -.154E-06 0.904E-07 -.133E+04   0.139E-16 -.141E-16 -.114E+01   0.102E-07 -.591E-08 0.476E-01
   0.884E-06 -.579E-06 0.115E+04   0.818E-07 -.458E-07 -.115E+04   0.000E+00 0.260E-17 0.108E+01   0.977E-08 -.564E-08 -.487E-01
   0.948E-06 -.570E-06 -.168E+03   0.795E-07 -.443E-07 0.170E+03   0.000E+00 -.233E-18 -.115E+01   0.102E-07 -.592E-08 0.476E-01
   0.109E-06 -.136E-06 -.351E+03   0.737E-07 -.411E-07 0.348E+03   0.125E-17 0.978E-18 0.108E+01   0.101E-07 -.583E-08 -.521E-01
   0.817E-07 -.679E-07 -.167E+04   0.792E-07 -.442E-07 0.167E+04   0.694E-17 -.231E-18 -.114E+01   0.101E-07 -.584E-08 0.486E-01
   -.768E-06 0.387E-06 -.185E+04   -.151E-06 0.886E-07 0.185E+04   0.217E-17 0.109E-17 0.108E+01   0.992E-08 -.572E-08 -.521E-01
   -.760E-06 0.441E-06 -.317E+04   -.148E-06 0.872E-07 0.318E+04   0.000E+00 -.149E-18 -.733E+00   0.147E-07 -.847E-08 0.615E-01
   0.942E-06 -.537E-06 -.181E+04   0.765E-07 -.426E-07 0.181E+04   0.104E-16 -.137E-16 0.761E+00   0.137E-07 -.792E-08 -.578E-01
   0.988E-06 -.513E-06 -.313E+04   0.757E-07 -.422E-07 0.313E+04   0.347E-17 -.710E-17 -.797E+00   0.146E-07 -.840E-08 0.573E-01
   -.285E-05 0.161E-05 0.601E+04   -.152E-06 0.849E-07 -.601E+04   0.000E+00 0.594E-21 0.293E-02   -.116E-07 0.670E-08 -.117E-01
   0.283E-05 -.166E-05 0.342E+04   0.297E-06 -.175E-06 -.342E+04   0.347E-17 0.139E-16 -.311E-01   -.815E-08 0.471E-08 0.994E-03
   -.720E-07 0.243E-07 0.844E+03   -.153E-06 0.852E-07 -.844E+03   0.173E-16 -.139E-16 -.256E-01   -.939E-08 0.542E-08 0.537E-03
   -.286E-05 0.164E-05 -.173E+04   -.153E-06 0.855E-07 0.173E+04   -.694E-17 -.570E-20 -.281E-01   -.490E-08 0.283E-08 -.812E-03
   0.290E-05 -.166E-05 -.431E+04   0.297E-06 -.174E-06 0.431E+04   0.139E-16 -.139E-16 -.338E-01   -.299E-08 0.173E-08 0.150E-01
   -.262E-07 0.353E-07 -.423E+04   -.152E-06 0.849E-07 0.423E+04   0.104E-16 -.139E-16 0.716E-02   -.121E-07 0.698E-08 -.261E-03
 -----------------------------------------------------------------------------------------------
   0.106E-05 -.816E-06 0.302E+00   0.730E-13 -.272E-12 0.182E-11   0.615E-16 -.641E-16 -.311E+00   0.841E-07 -.486E-07 0.248E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.943994
      0.00000      0.00000      8.78745         0.000000      0.000000      1.750701
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.720049
      1.76964      1.02170     15.67418        -0.000000      0.000000      1.749499
     -0.00000      2.04340     18.93305        -0.000000     -0.000000     -1.741579
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.735937
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.743382
      0.00000      0.00000     29.50328         0.000000      0.000000      1.745632
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.765999
      1.76964      1.02170     36.41728         0.000000      0.000000      2.019293
     -0.00000      2.04340     46.66285        -0.000000     -0.000000     -2.029824
     -0.00000      2.04340     50.32253        -0.000000      0.000000      1.976218
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.042258
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001388
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.001034
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.008821
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.040853
      0.00000      0.00000     48.49002         0.000000      0.000000      0.059125
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.007258


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.55688562 eV

  energy  without entropy=     -107.55688561  energy(sigma->0) =     -107.55688562
 


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


    POTLOK:  cpu time    0.2930: real time    0.2936


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


     LOOP+:  cpu time  684.9324: real time  686.4324
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.510   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   9.645
--------------------------------------------------
tot         30.557  70.074  10.536 111.167
 

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

   base      :      30000. kBytes
   nonlr-proj:       4673. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      695.537
                            User time (sec):      673.413
                          System time (sec):       22.124
                         Elapsed time (sec):      697.516
  
                   Maximum memory used (kb):      236832.
                   Average memory used (kb):           0.
  
                          Minor page faults:        88100
                          Major page faults:            0
                 Voluntary context switches:          679
