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


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


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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.195     5.470    0.12E-04    0.19E-05    0.78E-08
   0      9    10.195     5.281    0.47E-04    0.29E-04    0.60E-07
   1      9    10.195     3.359    0.37E-04    0.30E-04    0.58E-07
   1      9    10.195     5.307    0.22E-03    0.98E-04    0.21E-06
   2      9    10.195     9.057    0.12E-03    0.41E-04    0.13E-06
   2      9    10.195     6.147    0.11E-03    0.44E-04    0.12E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_sv 10Jan2008 GW suitable   :
 energy of atom  2       EATOM=-1349.7602
 kinetic energy error for atom=    0.0157 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_d2              
  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  0.507-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.551-  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  0.529-  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_d2              

 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  0.50692554
   0.33333333  0.66666667  0.55145404
   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  0.52915731
 
 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 41.66285025
  -0.00000000  2.04339972 45.32252757
   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 43.49001938
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16037
 k-point  2 :   0.0556 0.0000-0.0000  plane waves:   16144
 k-point  3 :   0.1111 0.0000-0.0000  plane waves:   16170
 k-point  4 :   0.1667 0.0000-0.0000  plane waves:   16180
 k-point  5 :   0.2222 0.0000-0.0000  plane waves:   16170
 k-point  6 :   0.2778-0.0000-0.0000  plane waves:   16198
 k-point  7 :   0.3333-0.0000-0.0000  plane waves:   16258
 k-point  8 :   0.3889-0.0000-0.0000  plane waves:   16244
 k-point  9 :   0.4444 0.0000-0.0000  plane waves:   16242
 k-point 10 :   0.5000 0.0000-0.0000  plane waves:   16284
 k-point 11 :   0.0556 0.0556-0.0000  plane waves:   16137
 k-point 12 :   0.1111 0.0556-0.0000  plane waves:   16172
 k-point 13 :   0.1667 0.0556-0.0000  plane waves:   16164
 k-point 14 :   0.2222 0.0556-0.0000  plane waves:   16187
 k-point 15 :   0.2778 0.0556-0.0000  plane waves:   16217
 k-point 16 :   0.3333 0.0556-0.0000  plane waves:   16267
 k-point 17 :   0.3889 0.0556-0.0000  plane waves:   16254
 k-point 18 :   0.4444 0.0556-0.0000  plane waves:   16268
 k-point 19 :   0.1111 0.1111-0.0000  plane waves:   16117
 k-point 20 :   0.1667 0.1111-0.0000  plane waves:   16173
 k-point 21 :   0.2222 0.1111 0.0000  plane waves:   16162
 k-point 22 :   0.2778 0.1111-0.0000  plane waves:   16238
 k-point 23 :   0.3333 0.1111-0.0000  plane waves:   16269
 k-point 24 :   0.3889 0.1111-0.0000  plane waves:   16233
 k-point 25 :   0.4444 0.1111-0.0000  plane waves:   16240
 k-point 26 :   0.1667 0.1667-0.0000  plane waves:   16130
 k-point 27 :   0.2222 0.1667-0.0000  plane waves:   16191
 k-point 28 :   0.2778 0.1667-0.0000  plane waves:   16208
 k-point 29 :   0.3333 0.1667-0.0000  plane waves:   16228
 k-point 30 :   0.3889 0.1667 0.0000  plane waves:   16184
 k-point 31 :   0.2222 0.2222-0.0000  plane waves:   16156
 k-point 32 :   0.2778 0.2222-0.0000  plane waves:   16138
 k-point 33 :   0.3333 0.2222-0.0000  plane waves:   16165
 k-point 34 :   0.3889 0.2222-0.0000  plane waves:   16162
 k-point 35 :   0.2778 0.2778 0.0000  plane waves:   16150
 k-point 36 :   0.3333 0.2778 0.0000  plane waves:   16133
 k-point 37 :   0.3333 0.3333-0.0000  plane waves:   16116

 maximum and minimum number of plane-waves per node :      4096     3979

 maximum number of plane-waves:     16284
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=  134
   IXMIN=   -6   IYMIN=   -6   IZMIN= -134


 real space projection operators:
  total allocation   :       9916.45 KBytes
  max/ min on nodes  :       2523.16       2432.05


 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   112999. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4670. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ =269
  (NGX  = 48   NGY  = 48   NGZ  =***)
  gives a total of  32549 points

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


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


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


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


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

    FEWALD:  cpu time    0.0024: real time    0.0025


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


    POTLOK:  cpu time    0.1438: real time    0.1441
    SETDIJ:  cpu time    0.2043: real time    0.2138
     EDDAV:  cpu time   27.2952: real time   27.3535
       DOS:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   27.6451: real time   27.7132

 eigenvalue-minimisations  :  8544
 total energy-change (2. order) : 0.1231724E+04  (-0.6623889E+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  =    311438.04591880
  -Hartree energ DENC   =   -321933.04964863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69763062
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01049496
  eigenvalues    EBANDS =      -868.79095965
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1231.72376825 eV

  energy without entropy =     1231.73426322  energy(sigma->0) =     1231.72901573


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




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


     EDDAV:  cpu time   28.0736: real time   28.1367
       DOS:  cpu time    0.0016: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   28.0752: real time   28.1382

 eigenvalue-minimisations  :  9096
 total energy-change (2. order) :-0.1229492E+04  (-0.1198246E+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  =    311438.04591880
  -Hartree energ DENC   =   -321933.04964863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69763062
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00141404
  eigenvalues    EBANDS =     -2098.29211502
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.23169381 eV

  energy without entropy =        2.23310785  energy(sigma->0) =        2.23240083


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




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


     EDDAV:  cpu time   26.3816: real time   26.4395
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   26.3827: real time   26.4406

 eigenvalue-minimisations  :  8424
 total energy-change (2. order) :-0.1053056E+03  (-0.1043852E+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  =    311438.04591880
  -Hartree energ DENC   =   -321933.04964863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69763062
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.59912691
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.07390404 eV

  energy without entropy =     -103.07390404  energy(sigma->0) =     -103.07390404


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




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


     EDDAV:  cpu time   29.0008: real time   29.0661
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   29.0016: real time   29.0669

 eigenvalue-minimisations  :  9520
 total energy-change (2. order) :-0.4281014E+01  (-0.4261220E+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  =    311438.04591880
  -Hartree energ DENC   =   -321933.04964863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69763062
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.88014121
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35491834 eV

  energy without entropy =     -107.35491834  energy(sigma->0) =     -107.35491834


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




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


     EDDAV:  cpu time   29.7082: real time   29.7746
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7135: real time    0.7150
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   30.4264: real time   30.4942

 eigenvalue-minimisations  :  9944
 total energy-change (2. order) :-0.1323982E+00  (-0.1321735E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.8328569 magnetization 

 Broyden mixing:
  rms(total) = 0.23295E+01    rms(broyden)= 0.23294E+01
  rms(prec ) = 0.23335E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -321933.04964863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.69763062
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.01253941
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48731655 eV

  energy without entropy =     -107.48731655  energy(sigma->0) =     -107.48731655


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




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


    POTLOK:  cpu time    0.0935: real time    0.0936
    SETDIJ:  cpu time    0.2227: real time    0.2230
     EDDAV:  cpu time   25.9406: real time   25.9973
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.6663: real time    0.6676
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   26.9274: real time   26.9859

 eigenvalue-minimisations  :  8400
 total energy-change (2. order) : 0.1855731E+01  (-0.1139679E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.7742322 magnetization 

 Broyden mixing:
  rms(total) = 0.18665E+01    rms(broyden)= 0.18665E+01
  rms(prec ) = 0.18697E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4225
  4.4225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -321969.41979540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33794811
  PAW double counting   =      9722.94216566    -9266.85817359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.38914863
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.63158537 eV

  energy without entropy =     -105.63158537  energy(sigma->0) =     -105.63158537


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




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


    POTLOK:  cpu time    0.0953: real time    0.0954
    SETDIJ:  cpu time    0.2222: real time    0.2224
     EDDAV:  cpu time   25.1196: real time   25.1732
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7051: real time    0.7065
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   26.1470: real time   26.2025

 eigenvalue-minimisations  :  8120
 total energy-change (2. order) : 0.2916600E+01  (-0.1173431E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4582720 magnetization 

 Broyden mixing:
  rms(total) = 0.71867E+00    rms(broyden)= 0.71867E+00
  rms(prec ) = 0.72022E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9648
  1.3604  6.5691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322055.45783437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07078952
  PAW double counting   =     10750.21769201   -10298.06320706
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2074.23784362
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71498517 eV

  energy without entropy =     -102.71498505  energy(sigma->0) =     -102.71498511


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




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


    POTLOK:  cpu time    0.1010: real time    0.1013
    SETDIJ:  cpu time    0.2351: real time    0.2355
     EDDAV:  cpu time   26.5438: real time   26.6000
       DOS:  cpu time    0.0014: real time    0.0015
    CHARGE:  cpu time    0.6912: real time    0.6925
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   27.5764: real time   27.6345

 eigenvalue-minimisations  :  8808
 total energy-change (2. order) : 0.3181211E-01  (-0.3279285E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2171021 magnetization 

 Broyden mixing:
  rms(total) = 0.49053E+00    rms(broyden)= 0.49052E+00
  rms(prec ) = 0.49185E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5250
  8.1322  1.2214  1.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322038.22172858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.48964904
  PAW double counting   =     11411.28449748   -10960.95612890
  entropy T*S    EENTRO =        -0.00001084
  eigenvalues    EBANDS =     -2089.03486973
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.68317306 eV

  energy without entropy =     -102.68316221  energy(sigma->0) =     -102.68316764


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




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


    POTLOK:  cpu time    0.0975: real time    0.0977
    SETDIJ:  cpu time    0.2230: real time    0.2241
     EDDAV:  cpu time   28.9097: real time   28.9700
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7074: real time    0.7087
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   29.9429: real time   30.0058

 eigenvalue-minimisations  :  9720
 total energy-change (2. order) :-0.1500417E+00  (-0.4618180E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0895123 magnetization 

 Broyden mixing:
  rms(total) = 0.36021E+00    rms(broyden)= 0.36021E+00
  rms(prec ) = 0.36206E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4532
  9.1150  1.0437  1.8271  1.8271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322031.34974657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32929878
  PAW double counting   =     11852.48683950   -11402.83376496
  entropy T*S    EENTRO =        -0.00001206
  eigenvalues    EBANDS =     -2095.22124793
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83321478 eV

  energy without entropy =     -102.83320271  energy(sigma->0) =     -102.83320875


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




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


    POTLOK:  cpu time    0.0953: real time    0.0954
    SETDIJ:  cpu time    0.2220: real time    0.2224
     EDDAV:  cpu time   25.3808: real time   25.4335
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.9990: real time    1.0006
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   26.7055: real time   26.7604

 eigenvalue-minimisations  :  8160
 total energy-change (2. order) : 0.1732066E+00  (-0.1493437E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1244732 magnetization 

 Broyden mixing:
  rms(total) = 0.24695E+00    rms(broyden)= 0.24695E+00
  rms(prec ) = 0.24837E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6895
  9.8612  4.5984  2.0121  0.9879  0.9879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322019.45640706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56608484
  PAW double counting   =     12188.57066521   -11738.44403422
  entropy T*S    EENTRO =        -0.00000066
  eigenvalues    EBANDS =     -2107.65173476
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.66000817 eV

  energy without entropy =     -102.66000751  energy(sigma->0) =     -102.66000784


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




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


    POTLOK:  cpu time    0.1044: real time    0.1046
    SETDIJ:  cpu time    0.2223: real time    0.2226
     EDDAV:  cpu time   24.5574: real time   24.6069
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.6482: real time    0.6497
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   25.5380: real time   25.5894

 eigenvalue-minimisations  :  8024
 total energy-change (2. order) : 0.2225211E+00  (-0.8830435E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3258071 magnetization 

 Broyden mixing:
  rms(total) = 0.14998E+00    rms(broyden)= 0.14998E+00
  rms(prec ) = 0.15002E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1114
  9.8692  4.5905  2.0593  0.9800  0.9800  0.1893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322011.89007264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19895039
  PAW double counting   =     12481.16906066   -12029.52745358
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.14339031
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43748703 eV

  energy without entropy =     -102.43748702  energy(sigma->0) =     -102.43748703


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.2237: real time    0.2240
     EDDAV:  cpu time   26.8962: real time   26.9535
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6237: real time    0.6249
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   27.8427: real time   27.9016

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) :-0.9257012E-02  (-0.9038033E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3379279 magnetization 

 Broyden mixing:
  rms(total) = 0.49101E-01    rms(broyden)= 0.49100E-01
  rms(prec ) = 0.49325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6919
  9.3967  4.6933  1.9898  0.9591  0.9591  0.4227  0.4227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322012.75186582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20761972
  PAW double counting   =     12486.27884377   -12034.62582714
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2116.31093303
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44674404 eV

  energy without entropy =     -102.44674403  energy(sigma->0) =     -102.44674404


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




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


    POTLOK:  cpu time    0.0815: real time    0.0817
    SETDIJ:  cpu time    0.2210: real time    0.2213
     EDDAV:  cpu time   26.0206: real time   26.0735
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6102: real time    0.6111
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   26.9392: real time   26.9935

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) : 0.3476275E-02  (-0.7023393E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3370039 magnetization 

 Broyden mixing:
  rms(total) = 0.67337E-01    rms(broyden)= 0.67337E-01
  rms(prec ) = 0.67380E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6173
  9.4291  4.4713  2.2014  1.3455  1.3455  0.9297  0.9297  0.2864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322009.79552505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19438730
  PAW double counting   =     12424.85055314   -11973.18375547
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.26434615
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44326777 eV

  energy without entropy =     -102.44326776  energy(sigma->0) =     -102.44326776


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




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


    POTLOK:  cpu time    0.0962: real time    0.0964
    SETDIJ:  cpu time    0.2228: real time    0.2231
     EDDAV:  cpu time   26.4565: real time   26.5071
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7075: real time    0.7087
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   27.4888: real time   27.5411

 eigenvalue-minimisations  :  8640
 total energy-change (2. order) :-0.8154626E-04  (-0.1806467E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3265841 magnetization 

 Broyden mixing:
  rms(total) = 0.48074E-01    rms(broyden)= 0.48074E-01
  rms(prec ) = 0.48124E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9719
 10.0741  5.9655  4.2981  1.6044  1.6044  1.0647  0.9913  0.8517  0.2926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.56392526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18881966
  PAW double counting   =     12422.62387715   -11970.99981428
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.44772505
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44334931 eV

  energy without entropy =     -102.44334930  energy(sigma->0) =     -102.44334931


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




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


    POTLOK:  cpu time    0.0837: real time    0.0838
    SETDIJ:  cpu time    0.2149: real time    0.2151
     EDDAV:  cpu time   25.3299: real time   25.3797
       DOS:  cpu time    0.0024: real time    0.0024
    CHARGE:  cpu time    0.9435: real time    0.9451
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   26.5790: real time   26.6307

 eigenvalue-minimisations  :  8184
 total energy-change (2. order) : 0.8561292E-03  (-0.6670598E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3262896 magnetization 

 Broyden mixing:
  rms(total) = 0.41287E-01    rms(broyden)= 0.41287E-01
  rms(prec ) = 0.41296E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0033
  9.9442  7.7231  4.6978  1.8837  1.3463  1.3463  1.0266  0.8863  0.8863  0.2921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.63109115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25610263
  PAW double counting   =     12452.26945172   -12000.56505211
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.52732274
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44249318 eV

  energy without entropy =     -102.44249318  energy(sigma->0) =     -102.44249318


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




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


    POTLOK:  cpu time    0.0852: real time    0.0854
    SETDIJ:  cpu time    0.2428: real time    0.2431
     EDDAV:  cpu time   27.3038: real time   27.3588
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.5840: real time    0.5851
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   28.2202: real time   28.2768

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) :-0.1662646E-03  (-0.1399927E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3163813 magnetization 

 Broyden mixing:
  rms(total) = 0.40356E-01    rms(broyden)= 0.40356E-01
  rms(prec ) = 0.40374E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7831
  9.9900  7.7726  4.7916  1.8653  1.3348  1.3348  1.1066  0.8937  0.8937  0.2924
  0.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.78556234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25165417
  PAW double counting   =     12436.91020053   -11985.23376875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.34060153
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44265945 eV

  energy without entropy =     -102.44265944  energy(sigma->0) =     -102.44265945


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




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


    POTLOK:  cpu time    0.0724: real time    0.0726
    SETDIJ:  cpu time    0.2076: real time    0.2079
     EDDAV:  cpu time   26.0894: real time   26.1423
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.0591: real time    1.0609
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   27.4367: real time   27.4919

 eigenvalue-minimisations  :  8672
 total energy-change (2. order) :-0.7692204E-05  (-0.1281471E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3147491 magnetization 

 Broyden mixing:
  rms(total) = 0.39985E-01    rms(broyden)= 0.39985E-01
  rms(prec ) = 0.40002E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6170
  9.9317  7.7790  4.7678  1.9092  1.3610  1.3610  1.0705  0.8911  0.8911  0.2921
  0.5749  0.5749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.86984158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24896053
  PAW double counting   =     12437.36878274   -11985.70121605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.24477124
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44266714 eV

  energy without entropy =     -102.44266714  energy(sigma->0) =     -102.44266714


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




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


    POTLOK:  cpu time    0.1117: real time    0.1119
    SETDIJ:  cpu time    0.2539: real time    0.2543
     EDDAV:  cpu time   25.4279: real time   25.4820
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7482: real time    0.7496
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   26.5471: real time   26.6032

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) : 0.1622940E-04  (-0.2008227E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3152689 magnetization 

 Broyden mixing:
  rms(total) = 0.41020E-01    rms(broyden)= 0.41020E-01
  rms(prec ) = 0.41037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8672
  9.6214  8.7074  5.0420  3.8376  2.0251  2.0251  1.1518  1.1518  1.0422  0.8843
  0.8843  0.2921  0.6080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.65932810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24891652
  PAW double counting   =     12438.09974807   -11986.43039301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.45701286
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44265091 eV

  energy without entropy =     -102.44265091  energy(sigma->0) =     -102.44265091


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




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


    POTLOK:  cpu time    0.0818: real time    0.0820
    SETDIJ:  cpu time    0.2219: real time    0.2223
     EDDAV:  cpu time   25.2313: real time   25.2851
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    1.0982: real time    1.0999
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   26.6406: real time   26.6966

 eigenvalue-minimisations  :  8240
 total energy-change (2. order) : 0.1818441E-03  (-0.2712175E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3186222 magnetization 

 Broyden mixing:
  rms(total) = 0.33574E-01    rms(broyden)= 0.33574E-01
  rms(prec ) = 0.33583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8203
 10.0001  8.9837  5.1295  3.3603  3.0426  1.9056  1.2033  1.2033  0.2921  1.1127
  0.9123  0.9123  0.7134  0.7134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.20341243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24897203
  PAW double counting   =     12450.72716121   -11999.06141976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.90918859
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44246907 eV

  energy without entropy =     -102.44246906  energy(sigma->0) =     -102.44246906


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




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


    POTLOK:  cpu time    0.1128: real time    0.1131
    SETDIJ:  cpu time    0.2779: real time    0.2783
     EDDAV:  cpu time   24.1369: real time   24.1869
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7334: real time    0.7348
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   25.2670: real time   25.3192

 eigenvalue-minimisations  :  7832
 total energy-change (2. order) : 0.2086444E-04  (-0.8951877E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3204183 magnetization 

 Broyden mixing:
  rms(total) = 0.31094E-01    rms(broyden)= 0.31094E-01
  rms(prec ) = 0.31100E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6834
 10.2513  8.7109  5.4004  4.1242  2.1071  2.1071  1.1816  1.1816  1.1135  0.9149
  0.9149  0.2921  0.7155  0.7155  0.5204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.23880730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25088199
  PAW double counting   =     12455.14111683   -12003.47536215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.87569603
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44244820 eV

  energy without entropy =     -102.44244820  energy(sigma->0) =     -102.44244820


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




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


    POTLOK:  cpu time    0.0845: real time    0.0846
    SETDIJ:  cpu time    0.2216: real time    0.2220
     EDDAV:  cpu time   25.5069: real time   25.5597
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    0.9805: real time    0.9821
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   26.8027: real time   26.8578

 eigenvalue-minimisations  :  8392
 total energy-change (2. order) : 0.9946050E-05  (-0.1045038E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3210869 magnetization 

 Broyden mixing:
  rms(total) = 0.30170E-01    rms(broyden)= 0.30170E-01
  rms(prec ) = 0.30174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5648
 10.1877  8.4830  5.6385  4.2733  2.0276  2.0276  1.1750  1.1016  1.1016  0.9247
  0.9247  0.2921  0.7614  0.7614  0.6786  0.6786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.24481798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25117264
  PAW double counting   =     12457.62347795   -12005.95742483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.87026450
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44243826 eV

  energy without entropy =     -102.44243825  energy(sigma->0) =     -102.44243825


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




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


    POTLOK:  cpu time    0.1074: real time    0.1077
    SETDIJ:  cpu time    0.4150: real time    0.4157
     EDDAV:  cpu time   19.5706: real time   19.6107
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.7784: real time    0.7798
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   20.8790: real time   20.9215

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.2948953E-05  (-0.1942121E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3213480 magnetization 

 Broyden mixing:
  rms(total) = 0.29922E-01    rms(broyden)= 0.29922E-01
  rms(prec ) = 0.29926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6420
 10.2326  8.2558  6.0337  4.4375  2.6089  2.6089  1.5506  1.5506  1.3093  0.2921
  1.0564  1.0564  0.9136  0.9136  0.7861  0.6671  0.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.23652284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25071896
  PAW double counting   =     12458.25202662   -12006.58611432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.87796220
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44243531 eV

  energy without entropy =     -102.44243530  energy(sigma->0) =     -102.44243531


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




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


    POTLOK:  cpu time    0.0798: real time    0.0799
    SETDIJ:  cpu time    0.2234: real time    0.2238
     EDDAV:  cpu time   16.4583: real time   16.4850
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.5622: real time    0.5630
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   17.3291: real time   17.3570

 eigenvalue-minimisations  :  6944
 total energy-change (2. order) : 0.1196420E-04  (-0.2713006E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3215402 magnetization 

 Broyden mixing:
  rms(total) = 0.27593E-01    rms(broyden)= 0.27593E-01
  rms(prec ) = 0.27597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7365
 10.4280  8.8002  6.7154  4.7805  3.4182  3.4182  1.6278  1.6278  0.2921  1.1480
  1.1480  0.9728  0.9621  0.9621  0.8404  0.8404  0.6380  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.35866149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25041523
  PAW double counting   =     12460.60088866   -12008.93481353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.75567068
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44242334 eV

  energy without entropy =     -102.44242334  energy(sigma->0) =     -102.44242334


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




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


    POTLOK:  cpu time    0.0738: real time    0.0739
    SETDIJ:  cpu time    0.2152: real time    0.2154
     EDDAV:  cpu time   17.8389: real time   17.8665
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    0.5606: real time    0.5614
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   18.6942: real time   18.7229

 eigenvalue-minimisations  :  7912
 total energy-change (2. order) : 0.1275021E-04  (-0.8787923E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3220204 magnetization 

 Broyden mixing:
  rms(total) = 0.24578E-01    rms(broyden)= 0.24578E-01
  rms(prec ) = 0.24581E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6376
 10.4317  9.0583  6.0940  4.5730  3.4888  3.4888  1.7689  1.7689  1.1833  1.1833
  0.2921  1.0314  1.0314  0.9386  0.8849  0.8849  0.6837  0.6638  0.6638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.45318242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25057464
  PAW double counting   =     12463.62346472   -12011.95669060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.66199539
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44241059 eV

  energy without entropy =     -102.44241059  energy(sigma->0) =     -102.44241059


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




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


    POTLOK:  cpu time    0.0724: real time    0.0725
    SETDIJ:  cpu time    0.2110: real time    0.2112
     EDDAV:  cpu time   12.3162: real time   12.3354
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   12.6004: real time   12.6199

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) :-0.3517471E-06  (-0.7309635E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3220204 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    311438.04591880
  -Hartree energ DENC   =   -322010.44592537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25065874
  PAW double counting   =     12463.81659087   -12012.15003245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2118.66912120
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44241094 eV

  energy without entropy =     -102.44241094  energy(sigma->0) =     -102.44241094


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8762       2 -94.9015       3 -94.8192       4 -94.7994       5 -94.7237
       6 -94.7063       7 -94.6317       8 -94.6154       9 -94.5400      10 -94.5075
      11 -94.5351      12 -94.5301      13 -68.1686      14 -68.0600      15 -67.9697
      16 -67.8774      17 -67.7895      18 -67.8277
 
 
 
 E-fermi :   3.4886     XC(G=0):  -5.5165     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4962      2.00000
      2     -59.3896      2.00000
      3     -59.2990      2.00000
      4     -59.2069      2.00000
      5     -59.1549      2.00000
      6     -59.1187      2.00000
      7     -28.4240      2.00000
      8     -28.3215      2.00000
      9     -28.2302      2.00000
     10     -28.1383      2.00000
     11     -28.0998      2.00000
     12     -28.0998      2.00000
     13     -28.0796      2.00000
     14     -28.0475      2.00000
     15     -27.9962      2.00000
     16     -27.9962      2.00000
     17     -27.9049      2.00000
     18     -27.9049      2.00000
     19     -27.8131      2.00000
     20     -27.8131      2.00000
     21     -27.7589      2.00000
     22     -27.7589      2.00000
     23     -27.7256      2.00000
     24     -27.7256      2.00000
     25     -13.3664      2.00000
     26     -13.2371      2.00000
     27     -13.1407      2.00000
     28     -13.0379      2.00000
     29     -12.9137      2.00000
     30     -12.8863      2.00000
     31     -12.5143      2.00000
     32     -12.3509      2.00000
     33     -12.2281      2.00000
     34     -12.1084      2.00000
     35     -12.0446      2.00000
     36     -11.9586      2.00000
     37      -5.0562      2.00000
     38      -4.8082      2.00000
     39      -4.5040      2.00000
     40      -4.1802      2.00000
     41      -4.1357      2.00000
     42      -3.7768      2.00000
     43      -2.3856      2.00000
     44      -1.8896      2.00000
     45      -1.3420      2.00000
     46      -1.2642      2.00000
     47      -0.7252      2.00000
     48      -0.2411      2.00000
     49      -0.1125      2.00000
     50      -0.1125      2.00000
     51      -0.0344      2.00000
     52      -0.0344      2.00000
     53       0.0586      2.00000
     54       0.0586      2.00000
     55       0.1493      2.00000
     56       0.1493      2.00000
     57       0.2552      2.00000
     58       0.2552      2.00000
     59       0.2567      2.00000
     60       0.2567      2.00000
     61       0.4552      2.00000
     62       0.4552      2.00000
     63       0.5383      2.00000
     64       0.5383      2.00000
     65       0.6307      2.00000
     66       0.6307      2.00000
     67       0.7235      2.00000
     68       0.7235      2.00000
     69       0.8292      2.00000
     70       0.8292      2.00000
     71       0.8348      2.00000
     72       0.8348      2.00000
     73       1.9818      2.00000
     74       2.2608      2.00000
     75       2.4478      2.00000
     76       2.5753      2.00000
     77       2.8051      2.00000
     78       3.0053      2.00000
     79       4.8004      0.00000
     80       4.8004      0.00000
     81       4.9015      0.00000
     82       4.9015      0.00000
     83       4.9189      0.00000
     84       4.9190      0.00000
     85       4.9933      0.00000
     86       4.9936      0.00000
     87       5.0290      0.00000
     88       5.0305      0.00000
     89       5.0877      0.00000
     90       5.0890      0.00000
     91       5.1207      0.00000
     92       5.1251      0.00000
     93       5.2029      0.00000
     94       5.2039      0.00000
     95       5.2140      0.00000
     96       5.2299      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4959      2.00000
      2     -59.3893      2.00000
      3     -59.2987      2.00000
      4     -59.2066      2.00000
      5     -59.1546      2.00000
      6     -59.1184      2.00000
      7     -28.4219      2.00000
      8     -28.3194      2.00000
      9     -28.2282      2.00000
     10     -28.1363      2.00000
     11     -28.1080      2.00000
     12     -28.1016      2.00000
     13     -28.0775      2.00000
     14     -28.0455      2.00000
     15     -28.0044      2.00000
     16     -27.9981      2.00000
     17     -27.9132      2.00000
     18     -27.9068      2.00000
     19     -27.8213      2.00000
     20     -27.8149      2.00000
     21     -27.7671      2.00000
     22     -27.7607      2.00000
     23     -27.7339      2.00000
     24     -27.7275      2.00000
     25     -13.3270      2.00000
     26     -13.1980      2.00000
     27     -13.1016      2.00000
     28     -12.9990      2.00000
     29     -12.8745      2.00000
     30     -12.8475      2.00000
     31     -12.4902      2.00000
     32     -12.3278      2.00000
     33     -12.2060      2.00000
     34     -12.0869      2.00000
     35     -12.0226      2.00000
     36     -11.9379      2.00000
     37      -5.0068      2.00000
     38      -4.7600      2.00000
     39      -4.4576      2.00000
     40      -4.1317      2.00000
     41      -4.0901      2.00000
     42      -3.7311      2.00000
     43      -2.3863      2.00000
     44      -1.8931      2.00000
     45      -1.3525      2.00000
     46      -1.2772      2.00000
     47      -0.7512      2.00000
     48      -0.3306      2.00000
     49      -0.2883      2.00000
     50      -0.2482      2.00000
     51      -0.1570      2.00000
     52      -0.1129      2.00000
     53      -0.0662      2.00000
     54      -0.0322      2.00000
     55       0.0417      2.00000
     56       0.0425      2.00000
     57       0.0598      2.00000
     58       0.1506      2.00000
     59       0.2582      2.00000
     60       0.2598      2.00000
     61       0.2932      2.00000
     62       0.3725      2.00000
     63       0.3811      2.00000
     64       0.4582      2.00000
     65       0.4729      2.00000
     66       0.5504      2.00000
     67       0.5654      2.00000
     68       0.6436      2.00000
     69       0.6682      2.00000
     70       0.6773      2.00000
     71       0.7477      2.00000
     72       0.7553      2.00000
     73       2.0083      2.00000
     74       2.2784      2.00000
     75       2.4642      2.00000
     76       2.5750      2.00000
     77       2.7863      2.00000
     78       2.9780      2.00000
     79       4.6798      0.00000
     80       4.7871      0.00000
     81       4.8050      0.00000
     82       4.8856      0.00000
     83       4.8949      0.00000
     84       4.9049      0.00000
     85       4.9833      0.00000
     86       4.9864      0.00000
     87       4.9934      0.00000
     88       5.0035      0.00000
     89       5.0121      0.00000
     90       5.0767      0.00000
     91       5.0837      0.00000
     92       5.0910      0.00000
     93       5.1249      0.00000
     94       5.1770      0.00000
     95       5.1958      0.00000
     96       5.2101      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4951      2.00000
      2     -59.3885      2.00000
      3     -59.2978      2.00000
      4     -59.2057      2.00000
      5     -59.1537      2.00000
      6     -59.1176      2.00000
      7     -28.4160      2.00000
      8     -28.3134      2.00000
      9     -28.2222      2.00000
     10     -28.1312      2.00000
     11     -28.1303      2.00000
     12     -28.1067      2.00000
     13     -28.0716      2.00000
     14     -28.0395      2.00000
     15     -28.0278      2.00000
     16     -28.0032      2.00000
     17     -27.9365      2.00000
     18     -27.9119      2.00000
     19     -27.8447      2.00000
     20     -27.8201      2.00000
     21     -27.7903      2.00000
     22     -27.7659      2.00000
     23     -27.7572      2.00000
     24     -27.7326      2.00000
     25     -13.2111      2.00000
     26     -13.0827      2.00000
     27     -12.9867      2.00000
     28     -12.8848      2.00000
     29     -12.7593      2.00000
     30     -12.7337      2.00000
     31     -12.4195      2.00000
     32     -12.2597      2.00000
     33     -12.1409      2.00000
     34     -12.0239      2.00000
     35     -11.9581      2.00000
     36     -11.8771      2.00000
     37      -4.8622      2.00000
     38      -4.6193      2.00000
     39      -4.3227      2.00000
     40      -3.9909      2.00000
     41      -3.9577      2.00000
     42      -3.5993      2.00000
     43      -2.3927      2.00000
     44      -1.9098      2.00000
     45      -1.3940      2.00000
     46      -1.3261      2.00000
     47      -0.8950      2.00000
     48      -0.8504      2.00000
     49      -0.7980      2.00000
     50      -0.7100      2.00000
     51      -0.6170      2.00000
     52      -0.5074      2.00000
     53      -0.5064      2.00000
     54      -0.4712      2.00000
     55      -0.1234      2.00000
     56      -0.1211      2.00000
     57      -0.0318      2.00000
     58      -0.0190      2.00000
     59       0.0546      2.00000
     60       0.0747      2.00000
     61       0.1401      2.00000
     62       0.1635      2.00000
     63       0.1656      2.00000
     64       0.2426      2.00000
     65       0.2429      2.00000
     66       0.2639      2.00000
     67       0.2647      2.00000
     68       0.2658      2.00000
     69       0.3440      2.00000
     70       0.4359      2.00000
     71       0.5315      2.00000
     72       0.5444      2.00000
     73       2.0670      2.00000
     74       2.3073      2.00000
     75       2.4807      2.00000
     76       2.5505      2.00000
     77       2.6971      2.00000
     78       2.8615      2.00000
     79       4.3584      0.00000
     80       4.5331      0.00000
     81       4.6113      0.00000
     82       4.6644      0.00000
     83       4.7553      0.00000
     84       4.7644      0.00000
     85       4.8690      0.00000
     86       4.8803      0.00000
     87       4.8935      0.00000
     88       4.9750      0.00000
     89       5.0005      0.00000
     90       5.0728      0.00000
     91       5.0918      0.00000
     92       5.1646      0.00000
     93       5.1677      0.00000
     94       5.1912      0.00000
     95       5.2069      0.00000
     96       5.2605      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4937      2.00000
      2     -59.3872      2.00000
      3     -59.2965      2.00000
      4     -59.2044      2.00000
      5     -59.1524      2.00000
      6     -59.1162      2.00000
      7     -28.4068      2.00000
      8     -28.3042      2.00000
      9     -28.2130      2.00000
     10     -28.1665      2.00000
     11     -28.1211      2.00000
     12     -28.1145      2.00000
     13     -28.0632      2.00000
     14     -28.0625      2.00000
     15     -28.0303      2.00000
     16     -28.0110      2.00000
     17     -27.9719      2.00000
     18     -27.9197      2.00000
     19     -27.8801      2.00000
     20     -27.8279      2.00000
     21     -27.8256      2.00000
     22     -27.7926      2.00000
     23     -27.7736      2.00000
     24     -27.7404      2.00000
     25     -13.0254      2.00000
     26     -12.8983      2.00000
     27     -12.8032      2.00000
     28     -12.7025      2.00000
     29     -12.5753      2.00000
     30     -12.5525      2.00000
     31     -12.3058      2.00000
     32     -12.1510      2.00000
     33     -12.0369      2.00000
     34     -11.9233      2.00000
     35     -11.8549      2.00000
     36     -11.7802      2.00000
     37      -4.6343      2.00000
     38      -4.3984      2.00000
     39      -4.1132      2.00000
     40      -3.7752      2.00000
     41      -3.7505      2.00000
     42      -3.3997      2.00000
     43      -2.4221      2.00000
     44      -1.9705      2.00000
     45      -1.6270      2.00000
     46      -1.5429      2.00000
     47      -1.4994      2.00000
     48      -1.4636      2.00000
     49      -1.4153      2.00000
     50      -1.3430      2.00000
     51      -1.2283      2.00000
     52      -1.2228      2.00000
     53      -1.1447      2.00000
     54      -0.9333      2.00000
     55      -0.6468      2.00000
     56      -0.5046      2.00000
     57      -0.3886      2.00000
     58      -0.2951      2.00000
     59      -0.2771      2.00000
     60      -0.2004      2.00000
     61      -0.1357      2.00000
     62      -0.0957      2.00000
     63      -0.0849      2.00000
     64      -0.0015      2.00000
     65       0.0059      2.00000
     66       0.0886      2.00000
     67       0.1009      2.00000
     68       0.1924      2.00000
     69       0.2377      2.00000
     70       0.2630      2.00000
     71       0.2643      2.00000
     72       0.2862      2.00000
     73       2.0919      2.00000
     74       2.2757      2.00000
     75       2.3949      2.00000
     76       2.4769      2.00000
     77       2.5222      2.00000
     78       2.6453      2.00000
     79       4.0382      0.00000
     80       4.2303      0.00000
     81       4.3185      0.00000
     82       4.4328      0.00000
     83       4.5903      0.00000
     84       4.7901      0.00000
     85       4.7909      0.00000
     86       4.9091      0.00000
     87       4.9313      0.00000
     88       5.0047      0.00000
     89       5.0855      0.00000
     90       5.1033      0.00000
     91       5.1659      0.00000
     92       5.1943      0.00000
     93       5.2012      0.00000
     94       5.2373      0.00000
     95       5.2698      0.00000
     96       5.3641      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4921      2.00000
      2     -59.3855      2.00000
      3     -59.2949      2.00000
      4     -59.2027      2.00000
      5     -59.1508      2.00000
      6     -59.1146      2.00000
      7     -28.3956      2.00000
      8     -28.2929      2.00000
      9     -28.2093      2.00000
     10     -28.2017      2.00000
     11     -28.1240      2.00000
     12     -28.1098      2.00000
     13     -28.1062      2.00000
     14     -28.0513      2.00000
     15     -28.0205      2.00000
     16     -28.0190      2.00000
     17     -28.0149      2.00000
     18     -27.9292      2.00000
     19     -27.9231      2.00000
     20     -27.8684      2.00000
     21     -27.8374      2.00000
     22     -27.8356      2.00000
     23     -27.7831      2.00000
     24     -27.7499      2.00000
     25     -12.7820      2.00000
     26     -12.6572      2.00000
     27     -12.5635      2.00000
     28     -12.4649      2.00000
     29     -12.3349      2.00000
     30     -12.3177      2.00000
     31     -12.1560      2.00000
     32     -12.0093      2.00000
     33     -11.9017      2.00000
     34     -11.7924      2.00000
     35     -11.7206      2.00000
     36     -11.6546      2.00000
     37      -4.3466      2.00000
     38      -4.1224      2.00000
     39      -3.8577      2.00000
     40      -3.5319      2.00000
     41      -3.4829      2.00000
     42      -3.1783      2.00000
     43      -2.5362      2.00000
     44      -2.3903      2.00000
     45      -2.3165      2.00000
     46      -2.2237      2.00000
     47      -2.1191      2.00000
     48      -2.0972      2.00000
     49      -1.9977      2.00000
     50      -1.9867      2.00000
     51      -1.8534      2.00000
     52      -1.7678      2.00000
     53      -1.7132      2.00000
     54      -1.5520      2.00000
     55      -1.1289      2.00000
     56      -0.9414      2.00000
     57      -0.7796      2.00000
     58      -0.7068      2.00000
     59      -0.5633      2.00000
     60      -0.4814      2.00000
     61      -0.3750      2.00000
     62      -0.3104      2.00000
     63      -0.2891      2.00000
     64      -0.2019      2.00000
     65      -0.1376      2.00000
     66      -0.0754      2.00000
     67      -0.0699      2.00000
     68      -0.0285      2.00000
     69       0.0585      2.00000
     70       0.1519      2.00000
     71       0.2403      2.00000
     72       0.2639      2.00000
     73       1.9818      2.00000
     74       2.0960      2.00000
     75       2.1891      2.00000
     76       2.2812      2.00000
     77       2.3410      2.00000
     78       2.3930      2.00000
     79       3.9106      0.00000
     80       4.1152      0.00000
     81       4.2523      0.00000
     82       4.3817      0.00000
     83       4.5816      0.00000
     84       4.8206      0.00000
     85       4.9145      0.00000
     86       5.0111      0.00000
     87       5.0311      0.00000
     88       5.1259      0.00000
     89       5.2025      0.00000
     90       5.2232      0.00000
     91       5.2714      0.00000
     92       5.3141      0.00000
     93       5.3258      0.00000
     94       5.3547      0.00000
     95       5.4120      0.00000
     96       5.5253      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4904      2.00000
      2     -59.3838      2.00000
      3     -59.2932      2.00000
      4     -59.2010      2.00000
      5     -59.1491      2.00000
      6     -59.1129      2.00000
      7     -28.3836      2.00000
      8     -28.2808      2.00000
      9     -28.2545      2.00000
     10     -28.1896      2.00000
     11     -28.1515      2.00000
     12     -28.1341      2.00000
     13     -28.0977      2.00000
     14     -28.0602      2.00000
     15     -28.0393      2.00000
     16     -28.0306      2.00000
     17     -28.0070      2.00000
     18     -27.9684      2.00000
     19     -27.9394      2.00000
     20     -27.9135      2.00000
     21     -27.8809      2.00000
     22     -27.8475      2.00000
     23     -27.7932      2.00000
     24     -27.7601      2.00000
     25     -12.4991      2.00000
     26     -12.3780      2.00000
     27     -12.2865      2.00000
     28     -12.1915      2.00000
     29     -12.0575      2.00000
     30     -12.0524      2.00000
     31     -11.9787      2.00000
     32     -11.8467      2.00000
     33     -11.7466      2.00000
     34     -11.6425      2.00000
     35     -11.5666      2.00000
     36     -11.5118      2.00000
     37      -4.0531      2.00000
     38      -3.8506      2.00000
     39      -3.6325      2.00000
     40      -3.3979      2.00000
     41      -3.2357      2.00000
     42      -3.1955      2.00000
     43      -3.0870      2.00000
     44      -2.9755      2.00000
     45      -2.9001      2.00000
     46      -2.8413      2.00000
     47      -2.7322      2.00000
     48      -2.6916      2.00000
     49      -2.6049      2.00000
     50      -2.4938      2.00000
     51      -2.4028      2.00000
     52      -2.2981      2.00000
     53      -2.2740      2.00000
     54      -2.1700      2.00000
     55      -1.4360      2.00000
     56      -1.1993      2.00000
     57      -0.9564      2.00000
     58      -0.8821      2.00000
     59      -0.7701      2.00000
     60      -0.6848      2.00000
     61      -0.6618      2.00000
     62      -0.5735      2.00000
     63      -0.4796      2.00000
     64      -0.4378      2.00000
     65      -0.3596      2.00000
     66      -0.3498      2.00000
     67      -0.2039      2.00000
     68      -0.0867      2.00000
     69       0.0068      2.00000
     70       0.1065      2.00000
     71       0.1990      2.00000
     72       0.2303      2.00000
     73       1.7597      2.00000
     74       1.8575      2.00000
     75       1.9508      2.00000
     76       2.0425      2.00000
     77       2.1208      2.00000
     78       2.1507      2.00000
     79       4.0415      0.00000
     80       4.2462      0.00000
     81       4.4047      0.00000
     82       4.5207      0.00000
     83       4.6972      0.00000
     84       4.9199      0.00000
     85       5.1046      0.00000
     86       5.1565      0.00000
     87       5.2669      0.00000
     88       5.3088      0.00000
     89       5.3599      0.00000
     90       5.3901      0.00000
     91       5.4486      0.00000
     92       5.4548      0.00000
     93       5.5421      0.00000
     94       5.5477      0.00000
     95       5.5813      0.00000
     96       5.6619      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4888      2.00000
      2     -59.3822      2.00000
      3     -59.2915      2.00000
      4     -59.1994      2.00000
      5     -59.1474      2.00000
      6     -59.1113      2.00000
      7     -28.3724      2.00000
      8     -28.2965      2.00000
      9     -28.2695      2.00000
     10     -28.1937      2.00000
     11     -28.1783      2.00000
     12     -28.1436      2.00000
     13     -28.1023      2.00000
     14     -28.0864      2.00000
     15     -28.0401      2.00000
     16     -28.0281      2.00000
     17     -28.0105      2.00000
     18     -27.9957      2.00000
     19     -27.9555      2.00000
     20     -27.9488      2.00000
     21     -27.9230      2.00000
     22     -27.8570      2.00000
     23     -27.8027      2.00000
     24     -27.7696      2.00000
     25     -12.2035      2.00000
     26     -12.0881      2.00000
     27     -11.9999      2.00000
     28     -11.9112      2.00000
     29     -11.8157      2.00000
     30     -11.7703      2.00000
     31     -11.7624      2.00000
     32     -11.6787      2.00000
     33     -11.5876      2.00000
     34     -11.4896      2.00000
     35     -11.4095      2.00000
     36     -11.3680      2.00000
     37      -4.0167      2.00000
     38      -3.9385      2.00000
     39      -3.8563      2.00000
     40      -3.7573      2.00000
     41      -3.5978      2.00000
     42      -3.5350      2.00000
     43      -3.4842      2.00000
     44      -3.3884      2.00000
     45      -3.2911      2.00000
     46      -3.1958      2.00000
     47      -3.1393      2.00000
     48      -2.9311      2.00000
     49      -2.8370      2.00000
     50      -2.8185      2.00000
     51      -2.7659      2.00000
     52      -2.7253      2.00000
     53      -2.6067      2.00000
     54      -2.4518      2.00000
     55      -1.5454      2.00000
     56      -1.2797      2.00000
     57      -1.0197      2.00000
     58      -1.0154      2.00000
     59      -0.9333      2.00000
     60      -0.9056      2.00000
     61      -0.8166      2.00000
     62      -0.7712      2.00000
     63      -0.7214      2.00000
     64      -0.6040      2.00000
     65      -0.5905      2.00000
     66      -0.5496      2.00000
     67      -0.2740      2.00000
     68      -0.1465      2.00000
     69      -0.0499      2.00000
     70       0.0535      2.00000
     71       0.1454      2.00000
     72       0.1847      2.00000
     73       1.5695      2.00000
     74       1.6672      2.00000
     75       1.7603      2.00000
     76       1.8517      2.00000
     77       1.9308      2.00000
     78       1.9591      2.00000
     79       4.3194      0.00000
     80       4.5045      0.00000
     81       4.6539      0.00000
     82       4.7544      0.00000
     83       4.8571      0.00000
     84       5.0338      0.00000
     85       5.1756      0.00000
     86       5.3631      0.00000
     87       5.4737      0.00000
     88       5.4997      0.00000
     89       5.5228      0.00000
     90       5.6014      0.00000
     91       5.6090      0.00000
     92       5.6929      0.00000
     93       5.7233      0.00000
     94       5.7849      0.00000
     95       5.8813      0.00000
     96       5.9046      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4874      2.00000
      2     -59.3808      2.00000
      3     -59.2902      2.00000
      4     -59.1981      2.00000
      5     -59.1461      2.00000
      6     -59.1099      2.00000
      7     -28.3632      2.00000
      8     -28.3303      2.00000
      9     -28.2602      2.00000
     10     -28.2277      2.00000
     11     -28.1690      2.00000
     12     -28.1513      2.00000
     13     -28.1362      2.00000
     14     -28.0771      2.00000
     15     -28.0478      2.00000
     16     -28.0445      2.00000
     17     -28.0189      2.00000
     18     -27.9893      2.00000
     19     -27.9864      2.00000
     20     -27.9570      2.00000
     21     -27.9565      2.00000
     22     -27.8647      2.00000
     23     -27.8103      2.00000
     24     -27.7772      2.00000
     25     -11.9327      2.00000
     26     -11.8253      2.00000
     27     -11.7426      2.00000
     28     -11.6743      2.00000
     29     -11.6276      2.00000
     30     -11.5604      2.00000
     31     -11.5113      2.00000
     32     -11.5074      2.00000
     33     -11.4416      2.00000
     34     -11.3541      2.00000
     35     -11.2707      2.00000
     36     -11.2432      2.00000
     37      -4.4909      2.00000
     38      -4.4074      2.00000
     39      -4.3197      2.00000
     40      -4.2244      2.00000
     41      -4.0771      2.00000
     42      -4.0551      2.00000
     43      -3.7627      2.00000
     44      -3.6844      2.00000
     45      -3.5983      2.00000
     46      -3.5020      2.00000
     47      -3.3001      2.00000
     48      -3.2732      2.00000
     49      -3.0936      2.00000
     50      -2.8991      2.00000
     51      -2.7271      2.00000
     52      -2.5519      2.00000
     53      -2.5379      2.00000
     54      -2.3259      2.00000
     55      -1.5464      2.00000
     56      -1.2894      2.00000
     57      -1.1999      2.00000
     58      -1.0891      2.00000
     59      -1.0544      2.00000
     60      -0.9997      2.00000
     61      -0.9404      2.00000
     62      -0.9039      2.00000
     63      -0.8447      2.00000
     64      -0.7876      2.00000
     65      -0.7724      2.00000
     66      -0.6468      2.00000
     67      -0.3378      2.00000
     68      -0.2036      2.00000
     69      -0.1036      2.00000
     70       0.0025      2.00000
     71       0.0930      2.00000
     72       0.1386      2.00000
     73       1.4667      2.00000
     74       1.5657      2.00000
     75       1.6588      2.00000
     76       1.7505      2.00000
     77       1.8303      2.00000
     78       1.8596      2.00000
     79       4.5380      0.00000
     80       4.6857      0.00000
     81       4.7989      0.00000
     82       4.9155      0.00000
     83       4.9998      0.00000
     84       5.1431      0.00000
     85       5.2024      0.00000
     86       5.4055      0.00000
     87       5.5087      0.00000
     88       5.5784      0.00000
     89       5.6277      0.00000
     90       5.7408      0.00000
     91       5.8881      0.00000
     92       5.9810      0.00000
     93       6.0694      0.00000
     94       6.1556      0.00000
     95       6.2584      0.00000
     96       6.2879      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4866      2.00000
      2     -59.3800      2.00000
      3     -59.2893      2.00000
      4     -59.1972      2.00000
      5     -59.1453      2.00000
      6     -59.1091      2.00000
      7     -28.3572      2.00000
      8     -28.3523      2.00000
      9     -28.2542      2.00000
     10     -28.2497      2.00000
     11     -28.1630      2.00000
     12     -28.1582      2.00000
     13     -28.1563      2.00000
     14     -28.0711      2.00000
     15     -28.0665      2.00000
     16     -28.0529      2.00000
     17     -28.0129      2.00000
     18     -28.0112      2.00000
     19     -27.9803      2.00000
     20     -27.9790      2.00000
     21     -27.9616      2.00000
     22     -27.8698      2.00000
     23     -27.8154      2.00000
     24     -27.7823      2.00000
     25     -11.7350      2.00000
     26     -11.6365      2.00000
     27     -11.5692      2.00000
     28     -11.5296      2.00000
     29     -11.4757      2.00000
     30     -11.4384      2.00000
     31     -11.3784      2.00000
     32     -11.3266      2.00000
     33     -11.3198      2.00000
     34     -11.2566      2.00000
     35     -11.1739      2.00000
     36     -11.1579      2.00000
     37      -4.8437      2.00000
     38      -4.7548      2.00000
     39      -4.6673      2.00000
     40      -4.5718      2.00000
     41      -4.4266      2.00000
     42      -4.4116      2.00000
     43      -4.0349      2.00000
     44      -3.9454      2.00000
     45      -3.8586      2.00000
     46      -3.7576      2.00000
     47      -3.5804      2.00000
     48      -3.5695      2.00000
     49      -2.9173      2.00000
     50      -2.7534      2.00000
     51      -2.6127      2.00000
     52      -2.4549      2.00000
     53      -2.3895      2.00000
     54      -2.2423      2.00000
     55      -1.5157      2.00000
     56      -1.3139      2.00000
     57      -1.2813      2.00000
     58      -1.2026      2.00000
     59      -1.1130      2.00000
     60      -1.0784      2.00000
     61      -1.0169      2.00000
     62      -0.9352      2.00000
     63      -0.9010      2.00000
     64      -0.9002      2.00000
     65      -0.8850      2.00000
     66      -0.7181      2.00000
     67      -0.3822      2.00000
     68      -0.2443      2.00000
     69      -0.1420      2.00000
     70      -0.0341      2.00000
     71       0.0552      2.00000
     72       0.1049      2.00000
     73       1.4416      2.00000
     74       1.5367      2.00000
     75       1.6299      2.00000
     76       1.7219      2.00000
     77       1.8096      2.00000
     78       1.8345      2.00000
     79       4.5337      0.00000
     80       4.6777      0.00000
     81       4.7927      0.00000
     82       4.9239      0.00000
     83       5.0649      0.00000
     84       5.1954      0.00000
     85       5.2073      0.00000
     86       5.4878      0.00000
     87       5.5754      0.00000
     88       5.6038      0.00000
     89       5.6718      0.00000
     90       5.7877      0.00000
     91       6.1922      0.00000
     92       6.2819      0.00000
     93       6.2998      0.00000
     94       6.3874      0.00000
     95       6.4888      0.00000
     96       6.5429      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3797      2.00000
      3     -59.2890      2.00000
      4     -59.1969      2.00000
      5     -59.1450      2.00000
      6     -59.1088      2.00000
      7     -28.3599      2.00000
      8     -28.3551      2.00000
      9     -28.2574      2.00000
     10     -28.2521      2.00000
     11     -28.1659      2.00000
     12     -28.1609      2.00000
     13     -28.1581      2.00000
     14     -28.0741      2.00000
     15     -28.0690      2.00000
     16     -28.0547      2.00000
     17     -28.0188      2.00000
     18     -28.0108      2.00000
     19     -27.9866      2.00000
     20     -27.9782      2.00000
     21     -27.9634      2.00000
     22     -27.8715      2.00000
     23     -27.8172      2.00000
     24     -27.7841      2.00000
     25     -11.6607      2.00000
     26     -11.5669      2.00000
     27     -11.5153      2.00000
     28     -11.4720      2.00000
     29     -11.4316      2.00000
     30     -11.3812      2.00000
     31     -11.3375      2.00000
     32     -11.2720      2.00000
     33     -11.2590      2.00000
     34     -11.2186      2.00000
     35     -11.1390      2.00000
     36     -11.1273      2.00000
     37      -4.9682      2.00000
     38      -4.8795      2.00000
     39      -4.7918      2.00000
     40      -4.6964      2.00000
     41      -4.5519      2.00000
     42      -4.5378      2.00000
     43      -4.1338      2.00000
     44      -4.0417      2.00000
     45      -3.9541      2.00000
     46      -3.8521      2.00000
     47      -3.6801      2.00000
     48      -3.6724      2.00000
     49      -2.8389      2.00000
     50      -2.6898      2.00000
     51      -2.5658      2.00000
     52      -2.4243      2.00000
     53      -2.3362      2.00000
     54      -2.2178      2.00000
     55      -1.4990      2.00000
     56      -1.3525      2.00000
     57      -1.2761      2.00000
     58      -1.2409      2.00000
     59      -1.1513      2.00000
     60      -1.0879      2.00000
     61      -1.0551      2.00000
     62      -0.9394      2.00000
     63      -0.9341      2.00000
     64      -0.9231      2.00000
     65      -0.9200      2.00000
     66      -0.7451      2.00000
     67      -0.3980      2.00000
     68      -0.2590      2.00000
     69      -0.1559      2.00000
     70      -0.0474      2.00000
     71       0.0415      2.00000
     72       0.0925      2.00000
     73       1.4455      2.00000
     74       1.5349      2.00000
     75       1.6283      2.00000
     76       1.7198      2.00000
     77       1.8139      2.00000
     78       1.8333      2.00000
     79       4.4913      0.00000
     80       4.6459      0.00000
     81       4.7687      0.00000
     82       4.9027      0.00000
     83       5.0574      0.00000
     84       5.1885      0.00000
     85       5.2094      0.00000
     86       5.5327      0.00000
     87       5.6019      0.00000
     88       5.6146      0.00000
     89       5.7076      0.00000
     90       5.8194      0.00000
     91       6.2390      0.00000
     92       6.3823      0.00000
     93       6.4042      0.00000
     94       6.4842      0.00000
     95       6.5644      0.00000
     96       6.6185      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4953      2.00000
      2     -59.3888      2.00000
      3     -59.2981      2.00000
      4     -59.2060      2.00000
      5     -59.1540      2.00000
      6     -59.1178      2.00000
      7     -28.4179      2.00000
      8     -28.3154      2.00000
      9     -28.2241      2.00000
     10     -28.1322      2.00000
     11     -28.1235      2.00000
     12     -28.1052      2.00000
     13     -28.0735      2.00000
     14     -28.0415      2.00000
     15     -28.0200      2.00000
     16     -28.0016      2.00000
     17     -27.9287      2.00000
     18     -27.9104      2.00000
     19     -27.8369      2.00000
     20     -27.8185      2.00000
     21     -27.7826      2.00000
     22     -27.7643      2.00000
     23     -27.7494      2.00000
     24     -27.7311      2.00000
     25     -13.2494      2.00000
     26     -13.1207      2.00000
     27     -13.0246      2.00000
     28     -12.9224      2.00000
     29     -12.7973      2.00000
     30     -12.7712      2.00000
     31     -12.4428      2.00000
     32     -12.2822      2.00000
     33     -12.1623      2.00000
     34     -12.0447      2.00000
     35     -11.9794      2.00000
     36     -11.8971      2.00000
     37      -4.9097      2.00000
     38      -4.6655      2.00000
     39      -4.3669      2.00000
     40      -4.0370      2.00000
     41      -4.0010      2.00000
     42      -3.6422      2.00000
     43      -2.3895      2.00000
     44      -1.9026      2.00000
     45      -1.3774      2.00000
     46      -1.3070      2.00000
     47      -0.8134      2.00000
     48      -0.7044      2.00000
     49      -0.6252      2.00000
     50      -0.5340      2.00000
     51      -0.4425      2.00000
     52      -0.3920      2.00000
     53      -0.3320      2.00000
     54      -0.3307      2.00000
     55      -0.1220      2.00000
     56      -0.0468      2.00000
     57       0.0006      2.00000
     58       0.0519      2.00000
     59       0.0886      2.00000
     60       0.1406      2.00000
     61       0.1816      2.00000
     62       0.2391      2.00000
     63       0.2415      2.00000
     64       0.2556      2.00000
     65       0.2868      2.00000
     66       0.3238      2.00000
     67       0.3715      2.00000
     68       0.3797      2.00000
     69       0.4171      2.00000
     70       0.5089      2.00000
     71       0.6020      2.00000
     72       0.6112      2.00000
     73       2.0524      2.00000
     74       2.3032      2.00000
     75       2.4825      2.00000
     76       2.5635      2.00000
     77       2.7330      2.00000
     78       2.9065      2.00000
     79       4.4580      0.00000
     80       4.6179      0.00000
     81       4.7132      0.00000
     82       4.7331      0.00000
     83       4.7717      0.00000
     84       4.8156      0.00000
     85       4.8529      0.00000
     86       4.9048      0.00000
     87       4.9240      0.00000
     88       4.9520      0.00000
     89       5.0168      0.00000
     90       5.0444      0.00000
     91       5.1111      0.00000
     92       5.1445      0.00000
     93       5.1590      0.00000
     94       5.1780      0.00000
     95       5.1871      0.00000
     96       5.2232      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4942      2.00000
      2     -59.3877      2.00000
      3     -59.2970      2.00000
      4     -59.2049      2.00000
      5     -59.1529      2.00000
      6     -59.1168      2.00000
      7     -28.4104      2.00000
      8     -28.3078      2.00000
      9     -28.2165      2.00000
     10     -28.1523      2.00000
     11     -28.1247      2.00000
     12     -28.1122      2.00000
     13     -28.0660      2.00000
     14     -28.0489      2.00000
     15     -28.0339      2.00000
     16     -28.0086      2.00000
     17     -27.9576      2.00000
     18     -27.9173      2.00000
     19     -27.8658      2.00000
     20     -27.8255      2.00000
     21     -27.8113      2.00000
     22     -27.7783      2.00000
     23     -27.7713      2.00000
     24     -27.7381      2.00000
     25     -13.0985      2.00000
     26     -12.9708      2.00000
     27     -12.8753      2.00000
     28     -12.7741      2.00000
     29     -12.6476      2.00000
     30     -12.6236      2.00000
     31     -12.3506      2.00000
     32     -12.1937      2.00000
     33     -12.0777      2.00000
     34     -11.9628      2.00000
     35     -11.8954      2.00000
     36     -11.8182      2.00000
     37      -4.7231      2.00000
     38      -4.4842      2.00000
     39      -4.1941      2.00000
     40      -3.8576      2.00000
     41      -3.8311      2.00000
     42      -3.4755      2.00000
     43      -2.4041      2.00000
     44      -1.9350      2.00000
     45      -1.4530      2.00000
     46      -1.3910      2.00000
     47      -1.3211      2.00000
     48      -1.2368      2.00000
     49      -1.1471      2.00000
     50      -1.0686      2.00000
     51      -0.9663      2.00000
     52      -0.9443      2.00000
     53      -0.9434      2.00000
     54      -0.7013      2.00000
     55      -0.4793      2.00000
     56      -0.3808      2.00000
     57      -0.2823      2.00000
     58      -0.1913      2.00000
     59      -0.1525      2.00000
     60      -0.1229      2.00000
     61      -0.1005      2.00000
     62      -0.0646      2.00000
     63       0.0036      2.00000
     64       0.0302      2.00000
     65       0.0940      2.00000
     66       0.1211      2.00000
     67       0.1901      2.00000
     68       0.2318      2.00000
     69       0.2332      2.00000
     70       0.2877      2.00000
     71       0.3566      2.00000
     72       0.3751      2.00000
     73       2.1057      2.00000
     74       2.3143      2.00000
     75       2.4584      2.00000
     76       2.5250      2.00000
     77       2.6059      2.00000
     78       2.7467      2.00000
     79       4.1369      0.00000
     80       4.3240      0.00000
     81       4.4002      0.00000
     82       4.4891      0.00000
     83       4.6058      0.00000
     84       4.7571      0.00000
     85       4.7644      0.00000
     86       4.8495      0.00000
     87       4.9416      0.00000
     88       4.9893      0.00000
     89       5.0392      0.00000
     90       5.0854      0.00000
     91       5.1355      0.00000
     92       5.1502      0.00000
     93       5.1548      0.00000
     94       5.1889      0.00000
     95       5.2444      0.00000
     96       5.3108      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4928      2.00000
      2     -59.3862      2.00000
      3     -59.2955      2.00000
      4     -59.2034      2.00000
      5     -59.1514      2.00000
      6     -59.1153      2.00000
      7     -28.4002      2.00000
      8     -28.2975      2.00000
      9     -28.2063      2.00000
     10     -28.1906      2.00000
     11     -28.1215      2.00000
     12     -28.1144      2.00000
     13     -28.0874      2.00000
     14     -28.0558      2.00000
     15     -28.0236      2.00000
     16     -28.0180      2.00000
     17     -27.9961      2.00000
     18     -27.9267      2.00000
     19     -27.9042      2.00000
     20     -27.8496      2.00000
     21     -27.8349      2.00000
     22     -27.8168      2.00000
     23     -27.7806      2.00000
     24     -27.7474      2.00000
     25     -12.8837      2.00000
     26     -12.7578      2.00000
     27     -12.6635      2.00000
     28     -12.5639      2.00000
     29     -12.4352      2.00000
     30     -12.4153      2.00000
     31     -12.2186      2.00000
     32     -12.0683      2.00000
     33     -11.9579      2.00000
     34     -11.8468      2.00000
     35     -11.7765      2.00000
     36     -11.7067      2.00000
     37      -4.4635      2.00000
     38      -4.2337      2.00000
     39      -3.9590      2.00000
     40      -3.6239      2.00000
     41      -3.5914      2.00000
     42      -3.2584      2.00000
     43      -2.4596      2.00000
     44      -2.0844      2.00000
     45      -2.0397      2.00000
     46      -1.9393      2.00000
     47      -1.8701      2.00000
     48      -1.7920      2.00000
     49      -1.6666      2.00000
     50      -1.6634      2.00000
     51      -1.6291      2.00000
     52      -1.5847      2.00000
     53      -1.4290      2.00000
     54      -1.2523      2.00000
     55      -0.9856      2.00000
     56      -0.8381      2.00000
     57      -0.7155      2.00000
     58      -0.6290      2.00000
     59      -0.6040      2.00000
     60      -0.4452      2.00000
     61      -0.3129      2.00000
     62      -0.2257      2.00000
     63      -0.1815      2.00000
     64      -0.1177      2.00000
     65      -0.0834      2.00000
     66      -0.0282      2.00000
     67       0.0070      2.00000
     68       0.0653      2.00000
     69       0.0686      2.00000
     70       0.1340      2.00000
     71       0.1820      2.00000
     72       0.1994      2.00000
     73       2.0891      2.00000
     74       2.2267      2.00000
     75       2.3212      2.00000
     76       2.4134      2.00000
     77       2.4584      2.00000
     78       2.5343      2.00000
     79       3.8958      0.00000
     80       4.0965      0.00000
     81       4.2168      0.00000
     82       4.3345      0.00000
     83       4.5072      0.00000
     84       4.7062      0.00000
     85       4.8346      0.00000
     86       4.9175      0.00000
     87       5.0108      0.00000
     88       5.0881      0.00000
     89       5.1403      0.00000
     90       5.1862      0.00000
     91       5.2150      0.00000
     92       5.2325      0.00000
     93       5.2536      0.00000
     94       5.3092      0.00000
     95       5.3659      0.00000
     96       5.4601      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4911      2.00000
      2     -59.3845      2.00000
      3     -59.2939      2.00000
      4     -59.2017      2.00000
      5     -59.1498      2.00000
      6     -59.1136      2.00000
      7     -28.3886      2.00000
      8     -28.2859      2.00000
      9     -28.2338      2.00000
     10     -28.1946      2.00000
     11     -28.1321      2.00000
     12     -28.1308      2.00000
     13     -28.1027      2.00000
     14     -28.0443      2.00000
     15     -28.0394      2.00000
     16     -28.0286      2.00000
     17     -28.0120      2.00000
     18     -27.9476      2.00000
     19     -27.9373      2.00000
     20     -27.8928      2.00000
     21     -27.8601      2.00000
     22     -27.8455      2.00000
     23     -27.7912      2.00000
     24     -27.7580      2.00000
     25     -12.6199      2.00000
     26     -12.4970      2.00000
     27     -12.4045      2.00000
     28     -12.3078      2.00000
     29     -12.1756      2.00000
     30     -12.1640      2.00000
     31     -12.0551      2.00000
     32     -11.9156      2.00000
     33     -11.8122      2.00000
     34     -11.7059      2.00000
     35     -11.6318      2.00000
     36     -11.5720      2.00000
     37      -4.1644      2.00000
     38      -3.9498      2.00000
     39      -3.7036      2.00000
     40      -3.4010      2.00000
     41      -3.3123      2.00000
     42      -3.0859      2.00000
     43      -2.7991      2.00000
     44      -2.6972      2.00000
     45      -2.6451      2.00000
     46      -2.5769      2.00000
     47      -2.4918      2.00000
     48      -2.3939      2.00000
     49      -2.3855      2.00000
     50      -2.2695      2.00000
     51      -2.1385      2.00000
     52      -2.0215      2.00000
     53      -2.0006      2.00000
     54      -1.8769      2.00000
     55      -1.3849      2.00000
     56      -1.1861      2.00000
     57      -1.0116      2.00000
     58      -0.9190      2.00000
     59      -0.8339      2.00000
     60      -0.6560      2.00000
     61      -0.5838      2.00000
     62      -0.4783      2.00000
     63      -0.3873      2.00000
     64      -0.2909      2.00000
     65      -0.2674      2.00000
     66      -0.2244      2.00000
     67      -0.2027      2.00000
     68      -0.1647      2.00000
     69      -0.0739      2.00000
     70       0.0197      2.00000
     71       0.1016      2.00000
     72       0.1271      2.00000
     73       1.9371      2.00000
     74       2.0327      2.00000
     75       2.1261      2.00000
     76       2.2176      2.00000
     77       2.2937      2.00000
     78       2.3242      2.00000
     79       3.8810      0.00000
     80       4.0910      0.00000
     81       4.2500      0.00000
     82       4.3664      0.00000
     83       4.5515      0.00000
     84       4.7674      0.00000
     85       4.9895      0.00000
     86       5.0800      0.00000
     87       5.1779      0.00000
     88       5.2457      0.00000
     89       5.3021      0.00000
     90       5.3379      0.00000
     91       5.3731      0.00000
     92       5.4257      0.00000
     93       5.4451      0.00000
     94       5.4861      0.00000
     95       5.5498      0.00000
     96       5.6457      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4894      2.00000
      2     -59.3828      2.00000
      3     -59.2922      2.00000
      4     -59.2000      2.00000
      5     -59.1481      2.00000
      6     -59.1119      2.00000
      7     -28.3770      2.00000
      8     -28.2765      2.00000
      9     -28.2741      2.00000
     10     -28.1829      2.00000
     11     -28.1737      2.00000
     12     -28.1427      2.00000
     13     -28.0910      2.00000
     14     -28.0823      2.00000
     15     -28.0392      2.00000
     16     -28.0327      2.00000
     17     -28.0003      2.00000
     18     -27.9905      2.00000
     19     -27.9479      2.00000
     20     -27.9355      2.00000
     21     -27.9030      2.00000
     22     -27.8561      2.00000
     23     -27.8018      2.00000
     24     -27.7686      2.00000
     25     -12.3293      2.00000
     26     -12.2111      2.00000
     27     -12.1213      2.00000
     28     -12.0293      2.00000
     29     -11.9067      2.00000
     30     -11.8918      2.00000
     31     -11.8619      2.00000
     32     -11.7497      2.00000
     33     -11.6543      2.00000
     34     -11.5535      2.00000
     35     -11.4753      2.00000
     36     -11.4277      2.00000
     37      -3.9336      2.00000
     38      -3.7598      2.00000
     39      -3.6390      2.00000
     40      -3.5415      2.00000
     41      -3.3610      2.00000
     42      -3.3344      2.00000
     43      -3.2622      2.00000
     44      -3.2228      2.00000
     45      -3.1374      2.00000
     46      -3.0141      2.00000
     47      -3.0034      2.00000
     48      -2.8369      2.00000
     49      -2.7363      2.00000
     50      -2.6589      2.00000
     51      -2.6057      2.00000
     52      -2.5470      2.00000
     53      -2.5063      2.00000
     54      -2.4099      2.00000
     55      -1.5811      2.00000
     56      -1.3413      2.00000
     57      -1.1405      2.00000
     58      -1.0257      2.00000
     59      -0.9959      2.00000
     60      -0.8392      2.00000
     61      -0.8252      2.00000
     62      -0.7152      2.00000
     63      -0.6146      2.00000
     64      -0.5109      2.00000
     65      -0.4809      2.00000
     66      -0.4116      2.00000
     67      -0.3946      2.00000
     68      -0.2748      2.00000
     69      -0.1801      2.00000
     70      -0.0805      2.00000
     71       0.0036      2.00000
     72       0.0393      2.00000
     73       1.7509      2.00000
     74       1.8454      2.00000
     75       1.9387      2.00000
     76       2.0301      2.00000
     77       2.1123      2.00000
     78       2.1374      2.00000
     79       4.0881      0.00000
     80       4.2889      0.00000
     81       4.4557      0.00000
     82       4.5616      0.00000
     83       4.7098      0.00000
     84       4.9134      0.00000
     85       5.1335      0.00000
     86       5.3035      0.00000
     87       5.3945      0.00000
     88       5.4518      0.00000
     89       5.4862      0.00000
     90       5.5353      0.00000
     91       5.5828      0.00000
     92       5.6394      0.00000
     93       5.6838      0.00000
     94       5.7658      0.00000
     95       5.7895      0.00000
     96       5.8532      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4880      2.00000
      2     -59.3814      2.00000
      3     -59.2907      2.00000
      4     -59.1986      2.00000
      5     -59.1466      2.00000
      6     -59.1104      2.00000
      7     -28.3667      2.00000
      8     -28.3138      2.00000
      9     -28.2638      2.00000
     10     -28.2111      2.00000
     11     -28.1726      2.00000
     12     -28.1519      2.00000
     13     -28.1196      2.00000
     14     -28.0807      2.00000
     15     -28.0485      2.00000
     16     -28.0279      2.00000
     17     -28.0224      2.00000
     18     -27.9900      2.00000
     19     -27.9728      2.00000
     20     -27.9572      2.00000
     21     -27.9404      2.00000
     22     -27.8654      2.00000
     23     -27.8110      2.00000
     24     -27.7779      2.00000
     25     -12.0435      2.00000
     26     -11.9323      2.00000
     27     -11.8467      2.00000
     28     -11.7657      2.00000
     29     -11.7072      2.00000
     30     -11.6345      2.00000
     31     -11.6163      2.00000
     32     -11.5819      2.00000
     33     -11.5011      2.00000
     34     -11.4079      2.00000
     35     -11.3259      2.00000
     36     -11.2921      2.00000
     37      -4.2240      2.00000
     38      -4.1535      2.00000
     39      -4.0635      2.00000
     40      -3.9692      2.00000
     41      -3.8197      2.00000
     42      -3.7852      2.00000
     43      -3.5850      2.00000
     44      -3.5212      2.00000
     45      -3.4252      2.00000
     46      -3.3362      2.00000
     47      -3.1652      2.00000
     48      -3.0870      2.00000
     49      -3.0531      2.00000
     50      -2.9234      2.00000
     51      -2.7567      2.00000
     52      -2.6393      2.00000
     53      -2.5874      2.00000
     54      -2.3805      2.00000
     55      -1.6198      2.00000
     56      -1.3824      2.00000
     57      -1.2451      2.00000
     58      -1.1255      2.00000
     59      -1.0536      2.00000
     60      -1.0336      2.00000
     61      -0.9735      2.00000
     62      -0.9052      2.00000
     63      -0.7945      2.00000
     64      -0.7022      2.00000
     65      -0.6846      2.00000
     66      -0.5688      2.00000
     67      -0.5073      2.00000
     68      -0.3766      2.00000
     69      -0.2778      2.00000
     70      -0.1742      2.00000
     71      -0.0916      2.00000
     72      -0.0459      2.00000
     73       1.6288      2.00000
     74       1.7253      2.00000
     75       1.8184      2.00000
     76       1.9098      2.00000
     77       1.9902      2.00000
     78       2.0171      2.00000
     79       4.3890      0.00000
     80       4.5667      0.00000
     81       4.7150      0.00000
     82       4.8268      0.00000
     83       4.9061      0.00000
     84       5.0793      0.00000
     85       5.2265      0.00000
     86       5.4013      0.00000
     87       5.5200      0.00000
     88       5.5886      0.00000
     89       5.6633      0.00000
     90       5.7751      0.00000
     91       5.7803      0.00000
     92       5.8715      0.00000
     93       5.9530      0.00000
     94       6.0325      0.00000
     95       6.1238      0.00000
     96       6.1552      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4869      2.00000
      2     -59.3803      2.00000
      3     -59.2896      2.00000
      4     -59.1975      2.00000
      5     -59.1455      2.00000
      6     -59.1094      2.00000
      7     -28.3591      2.00000
      8     -28.3411      2.00000
      9     -28.2562      2.00000
     10     -28.2385      2.00000
     11     -28.1650      2.00000
     12     -28.1588      2.00000
     13     -28.1471      2.00000
     14     -28.0731      2.00000
     15     -28.0554      2.00000
     16     -28.0553      2.00000
     17     -28.0149      2.00000
     18     -28.0001      2.00000
     19     -27.9823      2.00000
     20     -27.9678      2.00000
     21     -27.9641      2.00000
     22     -27.8723      2.00000
     23     -27.8179      2.00000
     24     -27.7848      2.00000
     25     -11.8054      2.00000
     26     -11.7029      2.00000
     27     -11.6270      2.00000
     28     -11.5803      2.00000
     29     -11.5257      2.00000
     30     -11.4836      2.00000
     31     -11.4194      2.00000
     32     -11.3913      2.00000
     33     -11.3641      2.00000
     34     -11.2899      2.00000
     35     -11.2064      2.00000
     36     -11.1858      2.00000
     37      -4.6605      2.00000
     38      -4.5736      2.00000
     39      -4.4860      2.00000
     40      -4.3907      2.00000
     41      -4.2449      2.00000
     42      -4.2273      2.00000
     43      -3.9004      2.00000
     44      -3.8160      2.00000
     45      -3.7307      2.00000
     46      -3.6315      2.00000
     47      -3.4480      2.00000
     48      -3.4302      2.00000
     49      -2.9865      2.00000
     50      -2.8104      2.00000
     51      -2.6553      2.00000
     52      -2.4852      2.00000
     53      -2.4416      2.00000
     54      -2.2671      2.00000
     55      -1.5918      2.00000
     56      -1.4076      2.00000
     57      -1.3239      2.00000
     58      -1.2163      2.00000
     59      -1.1693      2.00000
     60      -1.0712      2.00000
     61      -1.0588      2.00000
     62      -1.0407      2.00000
     63      -0.9226      2.00000
     64      -0.8363      2.00000
     65      -0.8217      2.00000
     66      -0.6802      2.00000
     67      -0.5924      2.00000
     68      -0.4546      2.00000
     69      -0.3520      2.00000
     70      -0.2451      2.00000
     71      -0.1637      2.00000
     72      -0.1106      2.00000
     73       1.5832      2.00000
     74       1.6816      2.00000
     75       1.7747      2.00000
     76       1.8667      2.00000
     77       1.9496      2.00000
     78       1.9781      2.00000
     79       4.5933      0.00000
     80       4.7383      0.00000
     81       4.8558      0.00000
     82       4.9840      0.00000
     83       5.0810      0.00000
     84       5.2232      0.00000
     85       5.2757      0.00000
     86       5.4777      0.00000
     87       5.5888      0.00000
     88       5.6704      0.00000
     89       5.7185      0.00000
     90       5.8341      0.00000
     91       5.9846      0.00000
     92       6.0820      0.00000
     93       6.1465      0.00000
     94       6.2266      0.00000
     95       6.3280      0.00000
     96       6.3586      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3797      2.00000
      3     -59.2890      2.00000
      4     -59.1969      2.00000
      5     -59.1450      2.00000
      6     -59.1088      2.00000
      7     -28.3557      2.00000
      8     -28.3551      2.00000
      9     -28.2531      2.00000
     10     -28.2521      2.00000
     11     -28.1625      2.00000
     12     -28.1616      2.00000
     13     -28.1609      2.00000
     14     -28.0699      2.00000
     15     -28.0690      2.00000
     16     -28.0591      2.00000
     17     -28.0146      2.00000
     18     -28.0108      2.00000
     19     -27.9823      2.00000
     20     -27.9782      2.00000
     21     -27.9678      2.00000
     22     -27.8760      2.00000
     23     -27.8216      2.00000
     24     -27.7885      2.00000
     25     -11.6655      2.00000
     26     -11.5708      2.00000
     27     -11.5176      2.00000
     28     -11.4745      2.00000
     29     -11.4327      2.00000
     30     -11.3838      2.00000
     31     -11.3384      2.00000
     32     -11.2731      2.00000
     33     -11.2625      2.00000
     34     -11.2188      2.00000
     35     -11.1394      2.00000
     36     -11.1271      2.00000
     37      -4.9000      2.00000
     38      -4.8115      2.00000
     39      -4.7238      2.00000
     40      -4.6284      2.00000
     41      -4.4837      2.00000
     42      -4.4691      2.00000
     43      -4.0906      2.00000
     44      -4.0006      2.00000
     45      -3.9136      2.00000
     46      -3.8122      2.00000
     47      -3.6406      2.00000
     48      -3.6308      2.00000
     49      -2.8458      2.00000
     50      -2.6941      2.00000
     51      -2.5669      2.00000
     52      -2.4220      2.00000
     53      -2.3373      2.00000
     54      -2.2145      2.00000
     55      -1.5552      2.00000
     56      -1.4442      2.00000
     57      -1.3424      2.00000
     58      -1.2773      2.00000
     59      -1.2345      2.00000
     60      -1.1232      2.00000
     61      -1.0955      2.00000
     62      -1.0675      2.00000
     63      -0.9959      2.00000
     64      -0.9053      2.00000
     65      -0.8879      2.00000
     66      -0.7400      2.00000
     67      -0.6377      2.00000
     68      -0.4963      2.00000
     69      -0.3915      2.00000
     70      -0.2826      2.00000
     71      -0.2015      2.00000
     72      -0.1448      2.00000
     73       1.5842      2.00000
     74       1.6793      2.00000
     75       1.7725      2.00000
     76       1.8645      2.00000
     77       1.9547      2.00000
     78       1.9794      2.00000
     79       4.6025      0.00000
     80       4.7477      0.00000
     81       4.8688      0.00000
     82       5.0081      0.00000
     83       5.1533      0.00000
     84       5.2923      0.00000
     85       5.3069      0.00000
     86       5.5905      0.00000
     87       5.6786      0.00000
     88       5.7247      0.00000
     89       5.7749      0.00000
     90       5.8981      0.00000
     91       5.9954      0.00000
     92       6.1829      0.00000
     93       6.2904      0.00000
     94       6.3305      0.00000
     95       6.4204      0.00000
     96       6.4799      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4930      2.00000
      2     -59.3864      2.00000
      3     -59.2958      2.00000
      4     -59.2036      2.00000
      5     -59.1517      2.00000
      6     -59.1155      2.00000
      7     -28.4018      2.00000
      8     -28.2991      2.00000
      9     -28.2079      2.00000
     10     -28.1832      2.00000
     11     -28.1214      2.00000
     12     -28.1160      2.00000
     13     -28.0800      2.00000
     14     -28.0574      2.00000
     15     -28.0252      2.00000
     16     -28.0179      2.00000
     17     -27.9886      2.00000
     18     -27.9266      2.00000
     19     -27.8968      2.00000
     20     -27.8423      2.00000
     21     -27.8348      2.00000
     22     -27.8093      2.00000
     23     -27.7805      2.00000
     24     -27.7473      2.00000
     25     -12.9184      2.00000
     26     -12.7921      2.00000
     27     -12.6976      2.00000
     28     -12.5977      2.00000
     29     -12.4694      2.00000
     30     -12.4487      2.00000
     31     -12.2399      2.00000
     32     -12.0884      2.00000
     33     -11.9771      2.00000
     34     -11.8654      2.00000
     35     -11.7955      2.00000
     36     -11.7245      2.00000
     37      -4.5035      2.00000
     38      -4.2720      2.00000
     39      -3.9940      2.00000
     40      -3.6568      2.00000
     41      -3.6280      2.00000
     42      -3.2876      2.00000
     43      -2.4352      2.00000
     44      -2.0103      2.00000
     45      -1.9073      2.00000
     46      -1.8116      2.00000
     47      -1.7373      2.00000
     48      -1.6561      2.00000
     49      -1.5454      2.00000
     50      -1.5303      2.00000
     51      -1.5239      2.00000
     52      -1.5002      2.00000
     53      -1.2758      2.00000
     54      -1.0945      2.00000
     55      -0.9581      2.00000
     56      -0.8455      2.00000
     57      -0.7408      2.00000
     58      -0.6406      2.00000
     59      -0.6136      2.00000
     60      -0.5402      2.00000
     61      -0.2790      2.00000
     62      -0.2196      2.00000
     63      -0.1866      2.00000
     64      -0.1090      2.00000
     65      -0.0879      2.00000
     66      -0.0153      2.00000
     67       0.0054      2.00000
     68       0.0872      2.00000
     69       0.1147      2.00000
     70       0.1272      2.00000
     71       0.1292      2.00000
     72       0.1790      2.00000
     73       2.1413      2.00000
     74       2.2910      2.00000
     75       2.3880      2.00000
     76       2.4793      2.00000
     77       2.5193      2.00000
     78       2.6068      2.00000
     79       3.8870      0.00000
     80       4.0861      0.00000
     81       4.2003      0.00000
     82       4.3051      0.00000
     83       4.4562      0.00000
     84       4.6352      0.00000
     85       4.8081      0.00000
     86       4.8880      0.00000
     87       4.9749      0.00000
     88       5.0576      0.00000
     89       5.1533      0.00000
     90       5.1591      0.00000
     91       5.1666      0.00000
     92       5.1968      0.00000
     93       5.2406      0.00000
     94       5.2941      0.00000
     95       5.3407      0.00000
     96       5.4326      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4915      2.00000
      2     -59.3849      2.00000
      3     -59.2943      2.00000
      4     -59.2021      2.00000
      5     -59.1502      2.00000
      6     -59.1140      2.00000
      7     -28.3912      2.00000
      8     -28.2885      2.00000
      9     -28.2204      2.00000
     10     -28.1973      2.00000
     11     -28.1333      2.00000
     12     -28.1174      2.00000
     13     -28.1054      2.00000
     14     -28.0469      2.00000
     15     -28.0299      2.00000
     16     -28.0260      2.00000
     17     -28.0146      2.00000
     18     -27.9386      2.00000
     19     -27.9342      2.00000
     20     -27.8795      2.00000
     21     -27.8467      2.00000
     22     -27.8467      2.00000
     23     -27.7924      2.00000
     24     -27.7593      2.00000
     25     -12.6825      2.00000
     26     -12.5588      2.00000
     27     -12.4658      2.00000
     28     -12.3683      2.00000
     29     -12.2370      2.00000
     30     -12.2229      2.00000
     31     -12.0939      2.00000
     32     -11.9513      2.00000
     33     -11.8463      2.00000
     34     -11.7387      2.00000
     35     -11.6656      2.00000
     36     -11.6033      2.00000
     37      -4.2262      2.00000
     38      -4.0062      2.00000
     39      -3.7490      2.00000
     40      -3.4287      2.00000
     41      -3.3637      2.00000
     42      -3.0782      2.00000
     43      -2.5789      2.00000
     44      -2.5073      2.00000
     45      -2.4722      2.00000
     46      -2.3818      2.00000
     47      -2.2863      2.00000
     48      -2.1730      2.00000
     49      -2.1689      2.00000
     50      -2.1120      2.00000
     51      -1.9038      2.00000
     52      -1.8009      2.00000
     53      -1.7816      2.00000
     54      -1.6348      2.00000
     55      -1.4061      2.00000
     56      -1.2515      2.00000
     57      -1.1279      2.00000
     58      -1.0282      2.00000
     59      -0.9992      2.00000
     60      -0.8314      2.00000
     61      -0.5006      2.00000
     62      -0.4704      2.00000
     63      -0.3933      2.00000
     64      -0.3266      2.00000
     65      -0.2947      2.00000
     66      -0.2270      2.00000
     67      -0.1987      2.00000
     68      -0.1343      2.00000
     69      -0.1232      2.00000
     70      -0.0600      2.00000
     71      -0.0543      2.00000
     72      -0.0024      2.00000
     73       2.1064      2.00000
     74       2.1963      2.00000
     75       2.2898      2.00000
     76       2.3810      2.00000
     77       2.4555      2.00000
     78       2.4843      2.00000
     79       3.7361      0.00000
     80       3.9503      0.00000
     81       4.1121      0.00000
     82       4.2210      0.00000
     83       4.4012      0.00000
     84       4.6050      0.00000
     85       4.9274      0.00000
     86       5.0351      0.00000
     87       5.1146      0.00000
     88       5.1856      0.00000
     89       5.2577      0.00000
     90       5.2914      0.00000
     91       5.3594      0.00000
     92       5.3710      0.00000
     93       5.4447      0.00000
     94       5.4590      0.00000
     95       5.5457      0.00000
     96       5.6353      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4899      2.00000
      2     -59.3833      2.00000
      3     -59.2926      2.00000
      4     -59.2005      2.00000
      5     -59.1485      2.00000
      6     -59.1124      2.00000
      7     -28.3800      2.00000
      8     -28.2772      2.00000
      9     -28.2594      2.00000
     10     -28.1859      2.00000
     11     -28.1565      2.00000
     12     -28.1462      2.00000
     13     -28.0941      2.00000
     14     -28.0651      2.00000
     15     -28.0427      2.00000
     16     -28.0356      2.00000
     17     -28.0033      2.00000
     18     -27.9733      2.00000
     19     -27.9514      2.00000
     20     -27.9184      2.00000
     21     -27.8858      2.00000
     22     -27.8596      2.00000
     23     -27.8052      2.00000
     24     -27.7721      2.00000
     25     -12.4092      2.00000
     26     -12.2895      2.00000
     27     -12.1988      2.00000
     28     -12.1052      2.00000
     29     -11.9726      2.00000
     30     -11.9692      2.00000
     31     -11.9183      2.00000
     32     -11.7943      2.00000
     33     -11.6965      2.00000
     34     -11.5940      2.00000
     35     -11.5171      2.00000
     36     -11.4658      2.00000
     37      -3.9448      2.00000
     38      -3.7447      2.00000
     39      -3.5301      2.00000
     40      -3.3177      2.00000
     41      -3.1720      2.00000
     42      -3.1220      2.00000
     43      -3.1118      2.00000
     44      -3.0353      2.00000
     45      -2.9373      2.00000
     46      -2.8680      2.00000
     47      -2.7898      2.00000
     48      -2.7699      2.00000
     49      -2.6177      2.00000
     50      -2.5049      2.00000
     51      -2.4159      2.00000
     52      -2.3151      2.00000
     53      -2.2781      2.00000
     54      -2.1955      2.00000
     55      -1.6950      2.00000
     56      -1.4980      2.00000
     57      -1.3403      2.00000
     58      -1.2186      2.00000
     59      -1.1946      2.00000
     60      -1.0341      2.00000
     61      -0.7640      2.00000
     62      -0.7061      2.00000
     63      -0.6323      2.00000
     64      -0.5574      2.00000
     65      -0.5203      2.00000
     66      -0.4516      2.00000
     67      -0.4140      2.00000
     68      -0.3789      2.00000
     69      -0.3359      2.00000
     70      -0.2731      2.00000
     71      -0.2674      2.00000
     72      -0.1851      2.00000
     73       1.9914      2.00000
     74       2.0823      2.00000
     75       2.1752      2.00000
     76       2.2670      2.00000
     77       2.3550      2.00000
     78       2.3741      2.00000
     79       3.8007      0.00000
     80       4.0172      0.00000
     81       4.2059      0.00000
     82       4.3135      0.00000
     83       4.4939      0.00000
     84       4.7188      0.00000
     85       5.0657      0.00000
     86       5.2219      0.00000
     87       5.3214      0.00000
     88       5.3909      0.00000
     89       5.4390      0.00000
     90       5.4849      0.00000
     91       5.5603      0.00000
     92       5.6495      0.00000
     93       5.7273      0.00000
     94       5.7553      0.00000
     95       5.8213      0.00000
     96       5.9014      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4883      2.00000
      2     -59.3817      2.00000
      3     -59.2911      2.00000
      4     -59.1990      2.00000
      5     -59.1470      2.00000
      6     -59.1108      2.00000
      7     -28.3694      2.00000
      8     -28.2957      2.00000
      9     -28.2665      2.00000
     10     -28.1929      2.00000
     11     -28.1753      2.00000
     12     -28.1583      2.00000
     13     -28.1015      2.00000
     14     -28.0834      2.00000
     15     -28.0549      2.00000
     16     -28.0251      2.00000
     17     -28.0097      2.00000
     18     -27.9926      2.00000
     19     -27.9636      2.00000
     20     -27.9547      2.00000
     21     -27.9222      2.00000
     22     -27.8718      2.00000
     23     -27.8174      2.00000
     24     -27.7843      2.00000
     25     -12.1248      2.00000
     26     -12.0110      2.00000
     27     -11.9239      2.00000
     28     -11.8381      2.00000
     29     -11.7609      2.00000
     30     -11.6968      2.00000
     31     -11.6936      2.00000
     32     -11.6301      2.00000
     33     -11.5427      2.00000
     34     -11.4467      2.00000
     35     -11.3660      2.00000
     36     -11.3276      2.00000
     37      -3.9354      2.00000
     38      -3.8666      2.00000
     39      -3.7798      2.00000
     40      -3.6839      2.00000
     41      -3.5304      2.00000
     42      -3.4691      2.00000
     43      -3.4522      2.00000
     44      -3.3636      2.00000
     45      -3.2596      2.00000
     46      -3.1697      2.00000
     47      -3.1162      2.00000
     48      -2.9184      2.00000
     49      -2.8146      2.00000
     50      -2.7977      2.00000
     51      -2.7255      2.00000
     52      -2.7033      2.00000
     53      -2.5882      2.00000
     54      -2.4246      2.00000
     55      -1.7962      2.00000
     56      -1.5892      2.00000
     57      -1.4555      2.00000
     58      -1.3356      2.00000
     59      -1.2863      2.00000
     60      -1.1818      2.00000
     61      -1.0004      2.00000
     62      -0.9227      2.00000
     63      -0.8502      2.00000
     64      -0.7714      2.00000
     65      -0.7249      2.00000
     66      -0.6582      2.00000
     67      -0.6105      2.00000
     68      -0.5907      2.00000
     69      -0.5324      2.00000
     70      -0.4765      2.00000
     71      -0.4663      2.00000
     72      -0.3618      2.00000
     73       1.8972      2.00000
     74       1.9904      2.00000
     75       2.0836      2.00000
     76       2.1751      2.00000
     77       2.2600      2.00000
     78       2.2822      2.00000
     79       4.0681      0.00000
     80       4.2698      0.00000
     81       4.4559      0.00000
     82       4.5726      0.00000
     83       4.7147      0.00000
     84       4.9423      0.00000
     85       5.1976      0.00000
     86       5.3718      0.00000
     87       5.4751      0.00000
     88       5.5463      0.00000
     89       5.6084      0.00000
     90       5.7300      0.00000
     91       5.8258      0.00000
     92       5.9222      0.00000
     93       6.0230      0.00000
     94       6.1159      0.00000
     95       6.1685      0.00000
     96       6.2236      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4871      2.00000
      2     -59.3805      2.00000
      3     -59.2899      2.00000
      4     -59.1977      2.00000
      5     -59.1458      2.00000
      6     -59.1096      2.00000
      7     -28.3608      2.00000
      8     -28.3249      2.00000
      9     -28.2578      2.00000
     10     -28.2223      2.00000
     11     -28.1682      2.00000
     12     -28.1666      2.00000
     13     -28.1308      2.00000
     14     -28.0747      2.00000
     15     -28.0648      2.00000
     16     -28.0391      2.00000
     17     -28.0165      2.00000
     18     -27.9840      2.00000
     19     -27.9839      2.00000
     20     -27.9735      2.00000
     21     -27.9516      2.00000
     22     -27.8817      2.00000
     23     -27.8273      2.00000
     24     -27.7943      2.00000
     25     -11.8656      2.00000
     26     -11.7599      2.00000
     27     -11.6797      2.00000
     28     -11.6220      2.00000
     29     -11.5719      2.00000
     30     -11.5164      2.00000
     31     -11.4567      2.00000
     32     -11.4466      2.00000
     33     -11.3978      2.00000
     34     -11.3158      2.00000
     35     -11.2328      2.00000
     36     -11.2081      2.00000
     37      -4.3809      2.00000
     38      -4.3027      2.00000
     39      -4.2136      2.00000
     40      -4.1196      2.00000
     41      -3.9744      2.00000
     42      -3.9497      2.00000
     43      -3.7097      2.00000
     44      -3.6358      2.00000
     45      -3.5523      2.00000
     46      -3.4568      2.00000
     47      -3.2680      2.00000
     48      -3.2308      2.00000
     49      -3.0362      2.00000
     50      -2.8505      2.00000
     51      -2.6895      2.00000
     52      -2.5180      2.00000
     53      -2.4912      2.00000
     54      -2.2984      2.00000
     55      -1.7956      2.00000
     56      -1.6341      2.00000
     57      -1.5337      2.00000
     58      -1.4243      2.00000
     59      -1.3168      2.00000
     60      -1.2799      2.00000
     61      -1.1877      2.00000
     62      -1.0965      2.00000
     63      -1.0166      2.00000
     64      -0.9400      2.00000
     65      -0.8821      2.00000
     66      -0.8253      2.00000
     67      -0.7617      2.00000
     68      -0.7526      2.00000
     69      -0.6934      2.00000
     70      -0.6361      2.00000
     71      -0.6207      2.00000
     72      -0.5141      2.00000
     73       1.8577      2.00000
     74       1.9554      2.00000
     75       2.0486      2.00000
     76       2.1401      2.00000
     77       2.2215      2.00000
     78       2.2494      2.00000
     79       4.4343      0.00000
     80       4.6135      0.00000
     81       4.7768      0.00000
     82       4.9181      0.00000
     83       4.9960      0.00000
     84       5.1793      0.00000
     85       5.3331      0.00000
     86       5.4659      0.00000
     87       5.5675      0.00000
     88       5.6616      0.00000
     89       5.7260      0.00000
     90       5.8490      0.00000
     91       5.9096      0.00000
     92       6.0289      0.00000
     93       6.1288      0.00000
     94       6.1600      0.00000
     95       6.2227      0.00000
     96       6.4386      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3797      2.00000
      3     -59.2890      2.00000
      4     -59.1969      2.00000
      5     -59.1450      2.00000
      6     -59.1088      2.00000
      7     -28.3551      2.00000
      8     -28.3438      2.00000
      9     -28.2521      2.00000
     10     -28.2412      2.00000
     11     -28.1747      2.00000
     12     -28.1609      2.00000
     13     -28.1498      2.00000
     14     -28.0713      2.00000
     15     -28.0690      2.00000
     16     -28.0580      2.00000
     17     -28.0108      2.00000
     18     -28.0028      2.00000
     19     -27.9800      2.00000
     20     -27.9783      2.00000
     21     -27.9705      2.00000
     22     -27.8882      2.00000
     23     -27.8337      2.00000
     24     -27.8007      2.00000
     25     -11.6773      2.00000
     26     -11.5805      2.00000
     27     -11.5236      2.00000
     28     -11.4810      2.00000
     29     -11.4354      2.00000
     30     -11.3902      2.00000
     31     -11.3406      2.00000
     32     -11.2759      2.00000
     33     -11.2713      2.00000
     34     -11.2194      2.00000
     35     -11.1403      2.00000
     36     -11.1264      2.00000
     37      -4.7059      2.00000
     38      -4.6193      2.00000
     39      -4.5314      2.00000
     40      -4.4365      2.00000
     41      -4.2917      2.00000
     42      -4.2749      2.00000
     43      -3.9683      2.00000
     44      -3.8848      2.00000
     45      -3.7997      2.00000
     46      -3.7000      2.00000
     47      -3.5305      2.00000
     48      -3.5131      2.00000
     49      -2.8640      2.00000
     50      -2.7077      2.00000
     51      -2.5746      2.00000
     52      -2.4233      2.00000
     53      -2.3420      2.00000
     54      -2.2134      2.00000
     55      -1.7665      2.00000
     56      -1.6734      2.00000
     57      -1.5722      2.00000
     58      -1.4724      2.00000
     59      -1.3357      2.00000
     60      -1.3254      2.00000
     61      -1.3106      2.00000
     62      -1.2126      2.00000
     63      -1.1134      2.00000
     64      -1.0566      2.00000
     65      -0.9681      2.00000
     66      -0.9400      2.00000
     67      -0.8580      2.00000
     68      -0.8502      2.00000
     69      -0.7979      2.00000
     70      -0.7336      2.00000
     71      -0.7118      2.00000
     72      -0.6257      2.00000
     73       1.8613      2.00000
     74       1.9647      2.00000
     75       2.0581      2.00000
     76       2.1508      2.00000
     77       2.2341      2.00000
     78       2.2673      2.00000
     79       4.7397      0.00000
     80       4.8866      0.00000
     81       5.0152      0.00000
     82       5.1598      0.00000
     83       5.2689      0.00000
     84       5.3389      0.00000
     85       5.4675      0.00000
     86       5.5341      0.00000
     87       5.6225      0.00000
     88       5.7149      0.00000
     89       5.8278      0.00000
     90       5.8778      0.00000
     91       5.9148      0.00000
     92       6.0281      0.00000
     93       6.1375      0.00000
     94       6.1640      0.00000
     95       6.2400      0.00000
     96       6.3328      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4860      2.00000
      2     -59.3794      2.00000
      3     -59.2888      2.00000
      4     -59.1966      2.00000
      5     -59.1447      2.00000
      6     -59.1085      2.00000
      7     -28.3532      2.00000
      8     -28.3504      2.00000
      9     -28.2501      2.00000
     10     -28.2478      2.00000
     11     -28.1769      2.00000
     12     -28.1590      2.00000
     13     -28.1564      2.00000
     14     -28.0736      2.00000
     15     -28.0671      2.00000
     16     -28.0646      2.00000
     17     -28.0094      2.00000
     18     -28.0089      2.00000
     19     -27.9822      2.00000
     20     -27.9771      2.00000
     21     -27.9763      2.00000
     22     -27.8904      2.00000
     23     -27.8360      2.00000
     24     -27.8030      2.00000
     25     -11.6067      2.00000
     26     -11.5149      2.00000
     27     -11.4756      2.00000
     28     -11.4261      2.00000
     29     -11.3943      2.00000
     30     -11.3343      2.00000
     31     -11.3010      2.00000
     32     -11.2326      2.00000
     33     -11.2075      2.00000
     34     -11.1802      2.00000
     35     -11.1069      2.00000
     36     -11.0969      2.00000
     37      -4.8208      2.00000
     38      -4.7329      2.00000
     39      -4.6451      2.00000
     40      -4.5501      2.00000
     41      -4.4053      2.00000
     42      -4.3899      2.00000
     43      -4.0625      2.00000
     44      -3.9763      2.00000
     45      -3.8902      2.00000
     46      -3.7897      2.00000
     47      -3.6244      2.00000
     48      -3.6112      2.00000
     49      -2.7907      2.00000
     50      -2.6473      2.00000
     51      -2.5276      2.00000
     52      -2.3906      2.00000
     53      -2.2909      2.00000
     54      -2.1875      2.00000
     55      -1.7533      2.00000
     56      -1.6854      2.00000
     57      -1.5847      2.00000
     58      -1.4862      2.00000
     59      -1.3565      2.00000
     60      -1.3495      2.00000
     61      -1.3283      2.00000
     62      -1.2560      2.00000
     63      -1.1395      2.00000
     64      -1.1030      2.00000
     65      -1.0012      2.00000
     66      -0.9709      2.00000
     67      -0.8927      2.00000
     68      -0.8884      2.00000
     69      -0.8296      2.00000
     70      -0.7657      2.00000
     71      -0.7382      2.00000
     72      -0.6712      2.00000
     73       1.8712      2.00000
     74       1.9757      2.00000
     75       2.0693      2.00000
     76       2.1625      2.00000
     77       2.2486      2.00000
     78       2.2824      2.00000
     79       4.8274      0.00000
     80       4.9567      0.00000
     81       5.0771      0.00000
     82       5.2278      0.00000
     83       5.3913      0.00000
     84       5.4196      0.00000
     85       5.5338      0.00000
     86       5.5785      0.00000
     87       5.6543      0.00000
     88       5.7585      0.00000
     89       5.8540      0.00000
     90       5.9042      0.00000
     91       5.9526      0.00000
     92       6.0734      0.00000
     93       6.1942      0.00000
     94       6.2314      0.00000
     95       6.2534      0.00000
     96       6.3293      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4900      2.00000
      2     -59.3834      2.00000
      3     -59.2928      2.00000
      4     -59.2006      2.00000
      5     -59.1487      2.00000
      6     -59.1125      2.00000
      7     -28.3810      2.00000
      8     -28.2782      2.00000
      9     -28.2523      2.00000
     10     -28.1870      2.00000
     11     -28.1493      2.00000
     12     -28.1485      2.00000
     13     -28.0951      2.00000
     14     -28.0580      2.00000
     15     -28.0451      2.00000
     16     -28.0367      2.00000
     17     -28.0043      2.00000
     18     -27.9662      2.00000
     19     -27.9538      2.00000
     20     -27.9113      2.00000
     21     -27.8787      2.00000
     22     -27.8619      2.00000
     23     -27.8076      2.00000
     24     -27.7745      2.00000
     25     -12.4366      2.00000
     26     -12.3164      2.00000
     27     -12.2254      2.00000
     28     -12.1313      2.00000
     29     -11.9970      2.00000
     30     -11.9952      2.00000
     31     -11.9365      2.00000
     32     -11.8095      2.00000
     33     -11.7109      2.00000
     34     -11.6079      2.00000
     35     -11.5314      2.00000
     36     -11.4788      2.00000
     37      -3.9563      2.00000
     38      -3.7506      2.00000
     39      -3.5205      2.00000
     40      -3.2362      2.00000
     41      -3.0998      2.00000
     42      -3.0893      2.00000
     43      -3.0041      2.00000
     44      -2.9245      2.00000
     45      -2.8531      2.00000
     46      -2.8023      2.00000
     47      -2.6870      2.00000
     48      -2.6842      2.00000
     49      -2.5935      2.00000
     50      -2.3840      2.00000
     51      -2.3063      2.00000
     52      -2.1962      2.00000
     53      -2.1404      2.00000
     54      -2.0745      2.00000
     55      -1.7687      2.00000
     56      -1.5942      2.00000
     57      -1.4552      2.00000
     58      -1.3362      2.00000
     59      -1.3126      2.00000
     60      -1.1530      2.00000
     61      -0.8289      2.00000
     62      -0.7410      2.00000
     63      -0.6981      2.00000
     64      -0.6452      2.00000
     65      -0.5504      2.00000
     66      -0.5355      2.00000
     67      -0.4316      2.00000
     68      -0.4084      2.00000
     69      -0.3959      2.00000
     70      -0.3431      2.00000
     71      -0.3169      2.00000
     72      -0.1662      2.00000
     73       2.0985      2.00000
     74       2.1901      2.00000
     75       2.2823      2.00000
     76       2.3744      2.00000
     77       2.4657      2.00000
     78       2.4826      2.00000
     79       3.6648      0.00000
     80       3.8906      0.00000
     81       4.0918      0.00000
     82       4.1998      0.00000
     83       4.3952      0.00000
     84       4.6286      0.00000
     85       5.0345      0.00000
     86       5.1827      0.00000
     87       5.2841      0.00000
     88       5.3585      0.00000
     89       5.4035      0.00000
     90       5.4640      0.00000
     91       5.5173      0.00000
     92       5.6578      0.00000
     93       5.7330      0.00000
     94       5.7591      0.00000
     95       5.8337      0.00000
     96       5.9221      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4885      2.00000
      2     -59.3819      2.00000
      3     -59.2913      2.00000
      4     -59.1992      2.00000
      5     -59.1472      2.00000
      6     -59.1110      2.00000
      7     -28.3708      2.00000
      8     -28.2830      2.00000
      9     -28.2679      2.00000
     10     -28.1801      2.00000
     11     -28.1767      2.00000
     12     -28.1648      2.00000
     13     -28.0887      2.00000
     14     -28.0848      2.00000
     15     -28.0614      2.00000
     16     -28.0265      2.00000
     17     -27.9969      2.00000
     18     -27.9941      2.00000
     19     -27.9701      2.00000
     20     -27.9419      2.00000
     21     -27.9094      2.00000
     22     -27.8783      2.00000
     23     -27.8239      2.00000
     24     -27.7908      2.00000
     25     -12.1677      2.00000
     26     -12.0527      2.00000
     27     -11.9648      2.00000
     28     -11.8772      2.00000
     29     -11.7890      2.00000
     30     -11.7349      2.00000
     31     -11.7308      2.00000
     32     -11.6540      2.00000
     33     -11.5642      2.00000
     34     -11.4669      2.00000
     35     -11.3870      2.00000
     36     -11.3463      2.00000
     37      -3.7880      2.00000
     38      -3.6296      2.00000
     39      -3.5763      2.00000
     40      -3.4655      2.00000
     41      -3.3722      2.00000
     42      -3.3291      2.00000
     43      -3.2594      2.00000
     44      -3.2110      2.00000
     45      -3.1660      2.00000
     46      -3.0664      2.00000
     47      -3.0056      2.00000
     48      -2.7956      2.00000
     49      -2.7809      2.00000
     50      -2.6693      2.00000
     51      -2.6458      2.00000
     52      -2.5890      2.00000
     53      -2.5395      2.00000
     54      -2.4287      2.00000
     55      -1.9621      2.00000
     56      -1.7790      2.00000
     57      -1.6497      2.00000
     58      -1.5320      2.00000
     59      -1.4997      2.00000
     60      -1.3819      2.00000
     61      -1.1964      2.00000
     62      -1.1002      2.00000
     63      -1.0079      2.00000
     64      -0.9151      2.00000
     65      -0.9031      2.00000
     66      -0.7717      2.00000
     67      -0.7672      2.00000
     68      -0.7436      2.00000
     69      -0.6240      2.00000
     70      -0.5407      2.00000
     71      -0.5100      2.00000
     72      -0.3490      2.00000
     73       2.0848      2.00000
     74       2.1825      2.00000
     75       2.2749      2.00000
     76       2.3678      2.00000
     77       2.4557      2.00000
     78       2.4789      2.00000
     79       3.8017      0.00000
     80       4.0224      0.00000
     81       4.2380      0.00000
     82       4.3573      0.00000
     83       4.5395      0.00000
     84       4.8027      0.00000
     85       5.1249      0.00000
     86       5.2875      0.00000
     87       5.3794      0.00000
     88       5.4578      0.00000
     89       5.5022      0.00000
     90       5.6121      0.00000
     91       5.8806      0.00000
     92       6.0218      0.00000
     93       6.1107      0.00000
     94       6.1829      0.00000
     95       6.2041      0.00000
     96       6.2719      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4872      2.00000
      2     -59.3806      2.00000
      3     -59.2900      2.00000
      4     -59.1979      2.00000
      5     -59.1459      2.00000
      6     -59.1097      2.00000
      7     -28.3618      2.00000
      8     -28.3090      2.00000
      9     -28.2589      2.00000
     10     -28.2063      2.00000
     11     -28.1797      2.00000
     12     -28.1677      2.00000
     13     -28.1149      2.00000
     14     -28.0764      2.00000
     15     -28.0758      2.00000
     16     -28.0231      2.00000
     17     -28.0175      2.00000
     18     -27.9850      2.00000
     19     -27.9850      2.00000
     20     -27.9680      2.00000
     21     -27.9356      2.00000
     22     -27.8932      2.00000
     23     -27.8388      2.00000
     24     -27.8058      2.00000
     25     -11.9060      2.00000
     26     -11.7983      2.00000
     27     -11.7161      2.00000
     28     -11.6509      2.00000
     29     -11.6023      2.00000
     30     -11.5380      2.00000
     31     -11.4840      2.00000
     32     -11.4822      2.00000
     33     -11.4183      2.00000
     34     -11.3324      2.00000
     35     -11.2501      2.00000
     36     -11.2223      2.00000
     37      -4.0805      2.00000
     38      -4.0203      2.00000
     39      -3.9271      2.00000
     40      -3.8351      2.00000
     41      -3.6947      2.00000
     42      -3.6558      2.00000
     43      -3.5235      2.00000
     44      -3.4567      2.00000
     45      -3.3714      2.00000
     46      -3.2875      2.00000
     47      -3.1273      2.00000
     48      -3.0315      2.00000
     49      -3.0199      2.00000
     50      -2.8592      2.00000
     51      -2.7124      2.00000
     52      -2.5625      2.00000
     53      -2.5404      2.00000
     54      -2.3649      2.00000
     55      -2.0177      2.00000
     56      -1.8707      2.00000
     57      -1.7729      2.00000
     58      -1.6699      2.00000
     59      -1.5893      2.00000
     60      -1.5352      2.00000
     61      -1.5142      2.00000
     62      -1.4069      2.00000
     63      -1.3107      2.00000
     64      -1.2035      2.00000
     65      -1.0873      2.00000
     66      -1.0802      2.00000
     67      -1.0629      2.00000
     68      -0.9219      2.00000
     69      -0.8033      2.00000
     70      -0.7084      2.00000
     71      -0.6873      2.00000
     72      -0.5290      2.00000
     73       2.1008      2.00000
     74       2.1952      2.00000
     75       2.2883      2.00000
     76       2.3798      2.00000
     77       2.4623      2.00000
     78       2.4857      2.00000
     79       4.1366      0.00000
     80       4.3344      0.00000
     81       4.5308      0.00000
     82       4.6803      0.00000
     83       4.8007      0.00000
     84       5.0481      0.00000
     85       5.2024      0.00000
     86       5.3252      0.00000
     87       5.4254      0.00000
     88       5.5164      0.00000
     89       5.5655      0.00000
     90       5.6771      0.00000
     91       6.1418      0.00000
     92       6.2699      0.00000
     93       6.3473      0.00000
     94       6.4393      0.00000
     95       6.4951      0.00000
     96       6.5814      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3797      2.00000
      3     -59.2890      2.00000
      4     -59.1969      2.00000
      5     -59.1450      2.00000
      6     -59.1088      2.00000
      7     -28.3551      2.00000
      8     -28.3279      2.00000
      9     -28.2521      2.00000
     10     -28.2253      2.00000
     11     -28.1910      2.00000
     12     -28.1610      2.00000
     13     -28.1339      2.00000
     14     -28.0877      2.00000
     15     -28.0690      2.00000
     16     -28.0421      2.00000
     17     -28.0109      2.00000
     18     -27.9964      2.00000
     19     -27.9869      2.00000
     20     -27.9783      2.00000
     21     -27.9546      2.00000
     22     -27.9046      2.00000
     23     -27.8501      2.00000
     24     -27.8171      2.00000
     25     -11.6904      2.00000
     26     -11.5915      2.00000
     27     -11.5308      2.00000
     28     -11.4884      2.00000
     29     -11.4387      2.00000
     30     -11.3972      2.00000
     31     -11.3430      2.00000
     32     -11.2814      2.00000
     33     -11.2790      2.00000
     34     -11.2201      2.00000
     35     -11.1413      2.00000
     36     -11.1256      2.00000
     37      -4.4260      2.00000
     38      -4.3477      2.00000
     39      -4.2586      2.00000
     40      -4.1652      2.00000
     41      -4.0229      2.00000
     42      -3.9992      2.00000
     43      -3.7942      2.00000
     44      -3.7232      2.00000
     45      -3.6414      2.00000
     46      -3.5443      2.00000
     47      -3.3811      2.00000
     48      -3.3469      2.00000
     49      -2.8909      2.00000
     50      -2.7353      2.00000
     51      -2.6036      2.00000
     52      -2.4569      2.00000
     53      -2.3562      2.00000
     54      -2.2606      2.00000
     55      -2.0348      2.00000
     56      -1.9448      2.00000
     57      -1.8510      2.00000
     58      -1.7594      2.00000
     59      -1.7365      2.00000
     60      -1.6413      2.00000
     61      -1.6339      2.00000
     62      -1.6070      2.00000
     63      -1.5022      2.00000
     64      -1.3919      2.00000
     65      -1.2945      2.00000
     66      -1.2570      2.00000
     67      -1.2164      2.00000
     68      -1.0534      2.00000
     69      -0.9382      2.00000
     70      -0.8343      2.00000
     71      -0.8229      2.00000
     72      -0.6805      2.00000
     73       2.1411      2.00000
     74       2.2434      2.00000
     75       2.3366      2.00000
     76       2.4286      2.00000
     77       2.5085      2.00000
     78       2.5410      2.00000
     79       4.5725      0.00000
     80       4.7333      0.00000
     81       4.8841      0.00000
     82       5.0414      0.00000
     83       5.1204      0.00000
     84       5.1690      0.00000
     85       5.3066      0.00000
     86       5.4162      0.00000
     87       5.4653      0.00000
     88       5.5552      0.00000
     89       5.6062      0.00000
     90       5.7239      0.00000
     91       6.0031      0.00000
     92       6.1502      0.00000
     93       6.2804      0.00000
     94       6.4183      0.00000
     95       6.5074      0.00000
     96       6.6352      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4858      2.00000
      2     -59.3792      2.00000
      3     -59.2885      2.00000
      4     -59.1964      2.00000
      5     -59.1444      2.00000
      6     -59.1083      2.00000
      7     -28.3516      2.00000
      8     -28.3379      2.00000
      9     -28.2485      2.00000
     10     -28.2353      2.00000
     11     -28.1971      2.00000
     12     -28.1574      2.00000
     13     -28.1438      2.00000
     14     -28.0938      2.00000
     15     -28.0655      2.00000
     16     -28.0520      2.00000
     17     -28.0073      2.00000
     18     -28.0025      2.00000
     19     -27.9968      2.00000
     20     -27.9747      2.00000
     21     -27.9645      2.00000
     22     -27.9106      2.00000
     23     -27.8561      2.00000
     24     -27.8232      2.00000
     25     -11.5646      2.00000
     26     -11.4743      2.00000
     27     -11.4440      2.00000
     28     -11.3918      2.00000
     29     -11.3615      2.00000
     30     -11.2990      2.00000
     31     -11.2690      2.00000
     32     -11.2022      2.00000
     33     -11.1668      2.00000
     34     -11.1471      2.00000
     35     -11.0805      2.00000
     36     -11.0715      2.00000
     37      -4.6185      2.00000
     38      -4.5325      2.00000
     39      -4.4446      2.00000
     40      -4.3503      2.00000
     41      -4.2058      2.00000
     42      -4.1876      2.00000
     43      -3.9603      2.00000
     44      -3.8843      2.00000
     45      -3.7995      2.00000
     46      -3.7009      2.00000
     47      -3.5447      2.00000
     48      -3.5224      2.00000
     49      -2.7705      2.00000
     50      -2.6317      2.00000
     51      -2.5167      2.00000
     52      -2.3879      2.00000
     53      -2.2606      2.00000
     54      -2.1970      2.00000
     55      -2.0650      2.00000
     56      -1.9856      2.00000
     57      -1.9178      2.00000
     58      -1.8475      2.00000
     59      -1.7877      2.00000
     60      -1.7383      2.00000
     61      -1.6641      2.00000
     62      -1.6534      2.00000
     63      -1.5750      2.00000
     64      -1.4749      2.00000
     65      -1.4005      2.00000
     66      -1.3427      2.00000
     67      -1.2905      2.00000
     68      -1.1227      2.00000
     69      -1.0112      2.00000
     70      -0.9074      2.00000
     71      -0.8896      2.00000
     72      -0.7742      2.00000
     73       2.1804      2.00000
     74       2.2909      2.00000
     75       2.3852      2.00000
     76       2.4793      2.00000
     77       2.5604      2.00000
     78       2.6017      2.00000
     79       4.8860      0.00000
     80       5.0242      0.00000
     81       5.1256      0.00000
     82       5.2036      0.00000
     83       5.2607      0.00000
     84       5.3698      0.00000
     85       5.4773      0.00000
     86       5.5164      0.00000
     87       5.5786      0.00000
     88       5.6044      0.00000
     89       5.6367      0.00000
     90       5.7881      0.00000
     91       5.9892      0.00000
     92       6.0891      0.00000
     93       6.1826      0.00000
     94       6.2602      0.00000
     95       6.3388      0.00000
     96       6.4053      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4873      2.00000
      2     -59.3807      2.00000
      3     -59.2901      2.00000
      4     -59.1979      2.00000
      5     -59.1460      2.00000
      6     -59.1098      2.00000
      7     -28.3622      2.00000
      8     -28.3019      2.00000
      9     -28.2592      2.00000
     10     -28.1992      2.00000
     11     -28.1852      2.00000
     12     -28.1680      2.00000
     13     -28.1077      2.00000
     14     -28.0819      2.00000
     15     -28.0761      2.00000
     16     -28.0179      2.00000
     17     -28.0160      2.00000
     18     -27.9905      2.00000
     19     -27.9854      2.00000
     20     -27.9609      2.00000
     21     -27.9285      2.00000
     22     -27.8987      2.00000
     23     -27.8442      2.00000
     24     -27.8112      2.00000
     25     -11.9202      2.00000
     26     -11.8117      2.00000
     27     -11.7290      2.00000
     28     -11.6614      2.00000
     29     -11.6126      2.00000
     30     -11.5458      2.00000
     31     -11.4970      2.00000
     32     -11.4913      2.00000
     33     -11.4251      2.00000
     34     -11.3381      2.00000
     35     -11.2561      2.00000
     36     -11.2273      2.00000
     37      -3.9346      2.00000
     38      -3.8800      2.00000
     39      -3.7886      2.00000
     40      -3.6959      2.00000
     41      -3.5630      2.00000
     42      -3.5115      2.00000
     43      -3.4462      2.00000
     44      -3.3680      2.00000
     45      -3.2813      2.00000
     46      -3.2251      2.00000
     47      -3.1123      2.00000
     48      -2.9821      2.00000
     49      -2.9155      2.00000
     50      -2.8448      2.00000
     51      -2.7236      2.00000
     52      -2.5937      2.00000
     53      -2.5703      2.00000
     54      -2.4337      2.00000
     55      -2.1008      2.00000
     56      -1.9701      2.00000
     57      -1.8816      2.00000
     58      -1.7817      2.00000
     59      -1.7199      2.00000
     60      -1.6806      2.00000
     61      -1.6539      2.00000
     62      -1.5815      2.00000
     63      -1.4921      2.00000
     64      -1.3935      2.00000
     65      -1.2685      2.00000
     66      -1.2629      2.00000
     67      -1.0770      2.00000
     68      -0.9131      2.00000
     69      -0.7940      2.00000
     70      -0.6912      2.00000
     71      -0.6728      2.00000
     72      -0.5159      2.00000
     73       2.2008      2.00000
     74       2.2956      2.00000
     75       2.3886      2.00000
     76       2.4805      2.00000
     77       2.5631      2.00000
     78       2.5857      2.00000
     79       3.9921      0.00000
     80       4.1996      0.00000
     81       4.4121      0.00000
     82       4.5638      0.00000
     83       4.7024      0.00000
     84       4.9762      0.00000
     85       5.1248      0.00000
     86       5.2494      0.00000
     87       5.3553      0.00000
     88       5.4456      0.00000
     89       5.4914      0.00000
     90       5.5928      0.00000
     91       6.3152      0.00000
     92       6.3824      0.00000
     93       6.4662      0.00000
     94       6.5460      0.00000
     95       6.5929      0.00000
     96       6.6701      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3797      2.00000
      3     -59.2890      2.00000
      4     -59.1969      2.00000
      5     -59.1450      2.00000
      6     -59.1088      2.00000
      7     -28.3551      2.00000
      8     -28.3150      2.00000
      9     -28.2521      2.00000
     10     -28.2124      2.00000
     11     -28.2040      2.00000
     12     -28.1609      2.00000
     13     -28.1209      2.00000
     14     -28.1008      2.00000
     15     -28.0690      2.00000
     16     -28.0292      2.00000
     17     -28.0108      2.00000
     18     -28.0095      2.00000
     19     -27.9783      2.00000
     20     -27.9740      2.00000
     21     -27.9417      2.00000
     22     -27.9176      2.00000
     23     -27.8631      2.00000
     24     -27.8302      2.00000
     25     -11.6988      2.00000
     26     -11.5986      2.00000
     27     -11.5356      2.00000
     28     -11.4932      2.00000
     29     -11.4410      2.00000
     30     -11.4014      2.00000
     31     -11.3446      2.00000
     32     -11.2878      2.00000
     33     -11.2812      2.00000
     34     -11.2206      2.00000
     35     -11.1420      2.00000
     36     -11.1251      2.00000
     37      -4.1731      2.00000
     38      -4.1131      2.00000
     39      -4.0213      2.00000
     40      -3.9294      2.00000
     41      -3.7960      2.00000
     42      -3.7585      2.00000
     43      -3.6424      2.00000
     44      -3.5829      2.00000
     45      -3.5088      2.00000
     46      -3.4143      2.00000
     47      -3.2662      2.00000
     48      -3.2049      2.00000
     49      -2.9286      2.00000
     50      -2.7799      2.00000
     51      -2.6601      2.00000
     52      -2.5494      2.00000
     53      -2.4182      2.00000
     54      -2.3834      2.00000
     55      -2.1769      2.00000
     56      -2.1297      2.00000
     57      -2.0565      2.00000
     58      -2.0206      2.00000
     59      -1.9670      2.00000
     60      -1.9344      2.00000
     61      -1.8689      2.00000
     62      -1.8625      2.00000
     63      -1.8305      2.00000
     64      -1.7545      2.00000
     65      -1.6722      2.00000
     66      -1.6474      2.00000
     67      -1.2015      2.00000
     68      -1.0467      2.00000
     69      -0.9335      2.00000
     70      -0.8250      2.00000
     71      -0.8053      2.00000
     72      -0.6728      2.00000
     73       2.3356      2.00000
     74       2.4292      2.00000
     75       2.5222      2.00000
     76       2.6132      2.00000
     77       2.6922      2.00000
     78       2.7154      2.00000
     79       4.3547      0.00000
     80       4.5215      0.00000
     81       4.6845      0.00000
     82       4.8620      0.00000
     83       4.9413      0.00000
     84       4.9985      0.00000
     85       5.1546      0.00000
     86       5.2197      0.00000
     87       5.3129      0.00000
     88       5.4239      0.00000
     89       5.4471      0.00000
     90       5.5854      0.00000
     91       6.3347      0.00000
     92       6.4570      0.00000
     93       6.5304      0.00000
     94       6.6317      0.00000
     95       6.6973      0.00000
     96       6.7749      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3790      2.00000
      3     -59.2884      2.00000
      4     -59.1962      2.00000
      5     -59.1443      2.00000
      6     -59.1081      2.00000
      7     -28.3506      2.00000
      8     -28.3225      2.00000
      9     -28.2475      2.00000
     10     -28.2198      2.00000
     11     -28.2176      2.00000
     12     -28.1563      2.00000
     13     -28.1284      2.00000
     14     -28.1143      2.00000
     15     -28.0644      2.00000
     16     -28.0366      2.00000
     17     -28.0230      2.00000
     18     -28.0063      2.00000
     19     -27.9814      2.00000
     20     -27.9737      2.00000
     21     -27.9491      2.00000
     22     -27.9312      2.00000
     23     -27.8766      2.00000
     24     -27.8437      2.00000
     25     -11.5404      2.00000
     26     -11.4504      2.00000
     27     -11.4243      2.00000
     28     -11.3717      2.00000
     29     -11.3400      2.00000
     30     -11.2783      2.00000
     31     -11.2479      2.00000
     32     -11.1832      2.00000
     33     -11.1424      2.00000
     34     -11.1251      2.00000
     35     -11.0634      2.00000
     36     -11.0545      2.00000
     37      -4.3474      2.00000
     38      -4.2699      2.00000
     39      -4.1820      2.00000
     40      -4.0894      2.00000
     41      -3.9499      2.00000
     42      -3.9214      2.00000
     43      -3.8202      2.00000
     44      -3.7645      2.00000
     45      -3.6798      2.00000
     46      -3.5838      2.00000
     47      -3.4431      2.00000
     48      -3.4041      2.00000
     49      -2.8115      2.00000
     50      -2.6888      2.00000
     51      -2.5976      2.00000
     52      -2.5156      2.00000
     53      -2.4002      2.00000
     54      -2.3866      2.00000
     55      -2.2967      2.00000
     56      -2.2767      2.00000
     57      -2.2324      2.00000
     58      -2.1761      2.00000
     59      -2.1217      2.00000
     60      -2.0601      2.00000
     61      -1.9893      2.00000
     62      -1.9466      2.00000
     63      -1.9412      2.00000
     64      -1.9173      2.00000
     65      -1.8817      2.00000
     66      -1.8163      2.00000
     67      -1.2791      2.00000
     68      -1.1316      2.00000
     69      -1.0276      2.00000
     70      -0.9261      2.00000
     71      -0.8835      2.00000
     72      -0.7905      2.00000
     73       2.4562      2.00000
     74       2.5624      2.00000
     75       2.6558      2.00000
     76       2.7483      2.00000
     77       2.8276      2.00000
     78       2.8639      2.00000
     79       4.7316      0.00000
     80       4.8257      0.00000
     81       4.9149      0.00000
     82       4.9565      0.00000
     83       5.0343      0.00000
     84       5.1675      0.00000
     85       5.2812      0.00000
     86       5.3407      0.00000
     87       5.3646      0.00000
     88       5.4178      0.00000
     89       5.4769      0.00000
     90       5.6055      0.00000
     91       6.0520      0.00000
     92       6.1425      0.00000
     93       6.2623      0.00000
     94       6.3693      0.00000
     95       6.4631      0.00000
     96       6.4901      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4854      2.00000
      2     -59.3788      2.00000
      3     -59.2881      2.00000
      4     -59.1960      2.00000
      5     -59.1441      2.00000
      6     -59.1079      2.00000
      7     -28.3490      2.00000
      8     -28.3248      2.00000
      9     -28.2459      2.00000
     10     -28.2225      2.00000
     11     -28.2222      2.00000
     12     -28.1547      2.00000
     13     -28.1307      2.00000
     14     -28.1193      2.00000
     15     -28.0628      2.00000
     16     -28.0390      2.00000
     17     -28.0279      2.00000
     18     -28.0047      2.00000
     19     -27.9838      2.00000
     20     -27.9721      2.00000
     21     -27.9515      2.00000
     22     -27.9361      2.00000
     23     -27.8815      2.00000
     24     -27.8487      2.00000
     25     -11.4811      2.00000
     26     -11.4010      2.00000
     27     -11.3830      2.00000
     28     -11.3401      2.00000
     29     -11.2915      2.00000
     30     -11.2451      2.00000
     31     -11.2004      2.00000
     32     -11.1531      2.00000
     33     -11.0901      2.00000
     34     -11.0888      2.00000
     35     -11.0352      2.00000
     36     -11.0276      2.00000
     37      -4.4110      2.00000
     38      -4.3263      2.00000
     39      -4.2393      2.00000
     40      -4.1462      2.00000
     41      -4.0035      2.00000
     42      -3.9788      2.00000
     43      -3.8874      2.00000
     44      -3.8297      2.00000
     45      -3.7425      2.00000
     46      -3.6462      2.00000
     47      -3.5077      2.00000
     48      -3.4750      2.00000
     49      -2.7856      2.00000
     50      -2.6370      2.00000
     51      -2.5799      2.00000
     52      -2.5214      2.00000
     53      -2.4838      2.00000
     54      -2.3990      2.00000
     55      -2.3397      2.00000
     56      -2.3178      2.00000
     57      -2.2543      2.00000
     58      -2.2270      2.00000
     59      -2.2016      2.00000
     60      -2.0830      2.00000
     61      -2.0024      2.00000
     62      -1.9894      2.00000
     63      -1.9765      2.00000
     64      -1.9658      2.00000
     65      -1.9009      2.00000
     66      -1.8452      2.00000
     67      -1.3063      2.00000
     68      -1.1596      2.00000
     69      -1.0613      2.00000
     70      -0.9622      2.00000
     71      -0.9099      2.00000
     72      -0.8364      2.00000
     73       2.5100      2.00000
     74       2.6217      2.00000
     75       2.7163      2.00000
     76       2.8106      2.00000
     77       2.8912      2.00000
     78       2.9346      2.00000
     79       4.7717      0.00000
     80       4.8812      0.00000
     81       4.9574      0.00000
     82       5.0584      0.00000
     83       5.2693      0.00000
     84       5.2862      0.00000
     85       5.3400      0.00000
     86       5.3493      0.00000
     87       5.4412      0.00000
     88       5.5572      0.00000
     89       5.6136      0.00000
     90       5.6308      0.00000
     91       5.8380      0.00000
     92       5.8970      0.00000
     93       6.0517      0.00000
     94       6.1396      0.00000
     95       6.2936      0.00000
     96       6.3243      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3790      2.00000
      3     -59.2883      2.00000
      4     -59.1962      2.00000
      5     -59.1442      2.00000
      6     -59.1081      2.00000
      7     -28.3502      2.00000
      8     -28.3144      2.00000
      9     -28.2472      2.00000
     10     -28.2274      2.00000
     11     -28.2117      2.00000
     12     -28.1560      2.00000
     13     -28.1242      2.00000
     14     -28.1203      2.00000
     15     -28.0641      2.00000
     16     -28.0329      2.00000
     17     -28.0285      2.00000
     18     -28.0059      2.00000
     19     -27.9733      2.00000
     20     -27.9733      2.00000
     21     -27.9411      2.00000
     22     -27.9410      2.00000
     23     -27.8865      2.00000
     24     -27.8536      2.00000
     25     -11.5327      2.00000
     26     -11.4427      2.00000
     27     -11.4176      2.00000
     28     -11.3649      2.00000
     29     -11.3327      2.00000
     30     -11.2714      2.00000
     31     -11.2407      2.00000
     32     -11.1766      2.00000
     33     -11.1344      2.00000
     34     -11.1174      2.00000
     35     -11.0574      2.00000
     36     -11.0486      2.00000
     37      -4.1871      2.00000
     38      -4.1235      2.00000
     39      -4.0365      2.00000
     40      -3.9438      2.00000
     41      -3.8131      2.00000
     42      -3.7709      2.00000
     43      -3.7407      2.00000
     44      -3.7013      2.00000
     45      -3.6178      2.00000
     46      -3.5217      2.00000
     47      -3.3955      2.00000
     48      -3.3427      2.00000
     49      -2.8831      2.00000
     50      -2.7984      2.00000
     51      -2.6943      2.00000
     52      -2.6698      2.00000
     53      -2.5649      2.00000
     54      -2.5326      2.00000
     55      -2.4115      2.00000
     56      -2.3663      2.00000
     57      -2.3604      2.00000
     58      -2.3041      2.00000
     59      -2.2315      2.00000
     60      -2.1730      2.00000
     61      -2.1037      2.00000
     62      -2.0781      2.00000
     63      -2.0637      2.00000
     64      -2.0325      2.00000
     65      -1.9948      2.00000
     66      -1.9600      2.00000
     67      -1.2675      2.00000
     68      -1.1326      2.00000
     69      -1.0302      2.00000
     70      -0.9308      2.00000
     71      -0.8801      2.00000
     72      -0.7957      2.00000
     73       2.5817      2.00000
     74       2.6812      2.00000
     75       2.7733      2.00000
     76       2.8650      2.00000
     77       2.9437      2.00000
     78       2.9713      2.00000
     79       4.6471      0.00000
     80       4.7044      0.00000
     81       4.8174      0.00000
     82       4.8400      0.00000
     83       4.9305      0.00000
     84       5.0588      0.00000
     85       5.1692      0.00000
     86       5.2247      0.00000
     87       5.2592      0.00000
     88       5.3100      0.00000
     89       5.3551      0.00000
     90       5.4998      0.00000
     91       6.1007      0.00000
     92       6.2575      0.00000
     93       6.3709      0.00000
     94       6.4474      0.00000
     95       6.4899      0.00000
     96       6.5334      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4852      2.00000
      2     -59.3786      2.00000
      3     -59.2879      2.00000
      4     -59.1958      2.00000
      5     -59.1439      2.00000
      6     -59.1077      2.00000
      7     -28.3476      2.00000
      8     -28.3105      2.00000
      9     -28.2445      2.00000
     10     -28.2434      2.00000
     11     -28.2078      2.00000
     12     -28.1533      2.00000
     13     -28.1402      2.00000
     14     -28.1164      2.00000
     15     -28.0614      2.00000
     16     -28.0488      2.00000
     17     -28.0246      2.00000
     18     -28.0033      2.00000
     19     -27.9707      2.00000
     20     -27.9694      2.00000
     21     -27.9570      2.00000
     22     -27.9371      2.00000
     23     -27.9024      2.00000
     24     -27.8696      2.00000
     25     -11.4368      2.00000
     26     -11.3674      2.00000
     27     -11.3472      2.00000
     28     -11.3138      2.00000
     29     -11.2523      2.00000
     30     -11.2188      2.00000
     31     -11.1612      2.00000
     32     -11.1275      2.00000
     33     -11.0587      2.00000
     34     -11.0498      2.00000
     35     -11.0106      2.00000
     36     -11.0021      2.00000
     37      -4.1613      2.00000
     38      -4.0884      2.00000
     39      -4.0065      2.00000
     40      -3.9153      2.00000
     41      -3.7948      2.00000
     42      -3.7818      2.00000
     43      -3.7633      2.00000
     44      -3.7333      2.00000
     45      -3.6694      2.00000
     46      -3.5733      2.00000
     47      -3.4646      2.00000
     48      -3.4178      2.00000
     49      -3.0118      2.00000
     50      -2.9803      2.00000
     51      -2.8962      2.00000
     52      -2.8074      2.00000
     53      -2.7103      2.00000
     54      -2.6741      2.00000
     55      -2.6076      2.00000
     56      -2.5770      2.00000
     57      -2.5058      2.00000
     58      -2.4368      2.00000
     59      -2.3903      2.00000
     60      -2.2048      2.00000
     61      -2.1688      2.00000
     62      -2.1663      2.00000
     63      -2.1121      2.00000
     64      -2.1044      2.00000
     65      -2.0267      2.00000
     66      -1.9685      2.00000
     67      -1.2947      2.00000
     68      -1.1762      2.00000
     69      -1.0838      2.00000
     70      -0.9897      2.00000
     71      -0.9178      2.00000
     72      -0.8710      2.00000
     73       2.7678      2.00000
     74       2.8729      2.00000
     75       2.9658      2.00000
     76       3.0582      2.00000
     77       3.1409      2.00000
     78       3.1748      2.00000
     79       4.6671      0.00000
     80       4.7221      0.00000
     81       4.8008      0.00000
     82       4.8958      0.00000
     83       5.0559      0.00000
     84       5.0983      0.00000
     85       5.1375      0.00000
     86       5.1926      0.00000
     87       5.2349      0.00000
     88       5.3599      0.00000
     89       5.3798      0.00000
     90       5.3897      0.00000
     91       5.7799      0.00000
     92       5.9866      0.00000
     93       6.0691      0.00000
     94       6.2704      0.00000
     95       6.3210      0.00000
     96       6.3576      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4850      2.00000
      2     -59.3784      2.00000
      3     -59.2878      2.00000
      4     -59.1956      2.00000
      5     -59.1437      2.00000
      6     -59.1075      2.00000
      7     -28.3465      2.00000
      8     -28.3016      2.00000
      9     -28.2571      2.00000
     10     -28.2434      2.00000
     11     -28.1990      2.00000
     12     -28.1539      2.00000
     13     -28.1523      2.00000
     14     -28.1075      2.00000
     15     -28.0626      2.00000
     16     -28.0604      2.00000
     17     -28.0157      2.00000
     18     -28.0022      2.00000
     19     -27.9707      2.00000
     20     -27.9696      2.00000
     21     -27.9605      2.00000
     22     -27.9282      2.00000
     23     -27.9161      2.00000
     24     -27.8833      2.00000
     25     -11.3984      2.00000
     26     -11.3425      2.00000
     27     -11.3221      2.00000
     28     -11.2887      2.00000
     29     -11.2250      2.00000
     30     -11.1945      2.00000
     31     -11.1336      2.00000
     32     -11.1038      2.00000
     33     -11.0391      2.00000
     34     -11.0175      2.00000
     35     -10.9918      2.00000
     36     -10.9809      2.00000
     37      -3.9926      2.00000
     38      -3.9804      2.00000
     39      -3.8899      2.00000
     40      -3.7963      2.00000
     41      -3.7525      2.00000
     42      -3.7336      2.00000
     43      -3.6770      2.00000
     44      -3.6353      2.00000
     45      -3.5828      2.00000
     46      -3.5211      2.00000
     47      -3.4755      2.00000
     48      -3.4166      2.00000
     49      -3.2369      2.00000
     50      -3.2266      2.00000
     51      -3.1398      2.00000
     52      -3.0376      2.00000
     53      -2.9207      2.00000
     54      -2.8428      2.00000
     55      -2.7967      2.00000
     56      -2.6934      2.00000
     57      -2.6032      2.00000
     58      -2.5222      2.00000
     59      -2.4017      2.00000
     60      -2.2542      2.00000
     61      -2.2422      2.00000
     62      -2.2173      2.00000
     63      -2.1295      2.00000
     64      -2.0947      2.00000
     65      -2.0407      2.00000
     66      -1.9757      2.00000
     67      -1.2930      2.00000
     68      -1.1932      2.00000
     69      -1.1034      2.00000
     70      -1.0116      2.00000
     71      -0.9287      2.00000
     72      -0.9024      2.00000
     73       2.9254      2.00000
     74       3.0231      2.00000
     75       3.1153      2.00000
     76       3.2063      2.00000
     77       3.2942      2.00000
     78       3.3200      2.00000
     79       4.6020      0.00000
     80       4.6714      0.00000
     81       4.7558      0.00000
     82       4.8507      0.00000
     83       4.9159      0.00000
     84       5.0188      0.00000
     85       5.0838      0.00000
     86       5.1226      0.00000
     87       5.1326      0.00000
     88       5.1972      0.00000
     89       5.2651      0.00000
     90       5.2919      0.00000
     91       5.8875      0.00000
     92       6.0043      0.00000
     93       6.0316      0.00000
     94       6.1815      0.00000
     95       6.2414      0.00000
     96       6.4397      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
 65.819  69.441  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.441  73.268  -0.000   0.085   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.007   0.000  -0.000  22.665   0.000  -0.000
  0.081   0.085   0.000  17.007  -0.000   0.000  22.665  -0.000
  0.000   0.000  -0.000  -0.000  17.007  -0.000  -0.000  22.665
 -0.000  -0.000  22.665   0.000  -0.000  30.217   0.000  -0.000
  0.109   0.115   0.000  22.665  -0.000   0.000  30.217  -0.000
  0.000   0.000  -0.000  -0.000  22.665  -0.000  -0.000  30.217
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.856  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910  -0.000  -0.000  -0.942   0.000   0.000   0.000  -0.032  -0.000   0.000
  0.000   0.000   3.933   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246  -0.000  -0.000  -1.267   0.000  -0.000  -0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145  -0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.856  -0.942   0.000  -1.267   0.000   0.000   0.489  -0.000   0.000  -0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000  -0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000  -0.000   0.171  -0.000   0.000  -0.045   0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.441
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.437
   11        1.510   2.854   0.074   4.437
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.600   9.645
--------------------------------------------------
tot         30.557  70.073  10.536 111.166
 
    CHARGE:  cpu time    0.5415: real time    0.5422
    FORLOC:  cpu time    0.0109: real time    0.0109
    FORNL :  cpu time    4.5111: real time    4.5174
    STRESS:  cpu time   12.7681: real time   12.7853
    FORCOR:  cpu time    0.0709: real time    0.0710
    FORHAR:  cpu time    0.0214: real time    0.0214
    MIXING:  cpu time    0.0036: real time    0.0036
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.23058

 E6    (eV) :    -2.0953
 E8    (eV) :    -3.1353
 % E8        : 59.94
    FORVDW:  cpu time    0.0546: real time    0.0558

  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  318279.28877318279.28877************    -0.00000     0.00000    -0.00000
  Hartree320933.69192320933.69192************     0.00000    -0.00000     0.00000
  E(xc)    -663.65014  -663.65014  -665.31224    -0.00000     0.00000    -0.00000
  Local  ************************642182.79021    -0.00013     0.00000    -0.00000
  n-local  1360.35082  1369.22541  1381.54280   -25.96394     0.19886    -0.02318
  augment  -408.19488  -408.19471  -408.95990     0.00014    -0.00000     0.00000
  Kinetic  2334.34504  2385.01028  2319.79947   -73.43476    -0.57171    -1.95326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.77322    -4.77322    -4.74441     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.05402    42.05402    45.36659     0.00000     0.00000    -0.00000
  in kB      75.57093    75.57093    81.52360     0.00000     0.00000    -0.00000
  external pressure =       77.56 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
 -----------------------------------------------------------------------------------------------
   0.959E-07 -.451E-07 0.435E+04   0.757E-07 -.422E-07 -.435E+04   0.104E-16 -.677E-17 0.816E+00   0.122E-07 -.705E-08 -.550E-01
   0.124E-06 -.286E-07 0.303E+04   0.794E-07 -.443E-07 -.303E+04   0.000E+00 -.141E-16 -.117E+01   0.942E-08 -.544E-08 0.467E-01
   -.757E-06 0.407E-06 0.284E+04   -.151E-06 0.889E-07 -.284E+04   0.000E+00 0.152E-17 0.110E+01   0.104E-07 -.600E-08 -.468E-01
   -.717E-06 0.420E-06 0.152E+04   -.154E-06 0.904E-07 -.152E+04   0.000E+00 -.141E-16 -.114E+01   0.112E-07 -.646E-08 0.485E-01
   0.897E-06 -.586E-06 0.134E+04   0.818E-07 -.458E-07 -.134E+04   0.867E-18 0.239E-17 0.108E+01   0.107E-07 -.615E-08 -.489E-01
   0.947E-06 -.570E-06 0.172E+02   0.795E-07 -.443E-07 -.143E+02   -.416E-16 -.234E-18 -.115E+01   0.112E-07 -.648E-08 0.486E-01
   0.840E-07 -.120E-06 -.166E+03   0.737E-07 -.411E-07 0.163E+03   0.271E-18 0.141E-17 0.108E+01   0.114E-07 -.656E-08 -.526E-01
   0.113E-06 -.840E-07 -.149E+04   0.792E-07 -.442E-07 0.149E+04   -.416E-16 0.136E-16 -.114E+01   0.113E-07 -.654E-08 0.498E-01
   -.758E-06 0.383E-06 -.167E+04   -.151E-06 0.886E-07 0.167E+04   0.130E-17 0.109E-17 0.108E+01   0.109E-07 -.632E-08 -.526E-01
   -.747E-06 0.439E-06 -.299E+04   -.149E-06 0.873E-07 0.299E+04   0.139E-16 -.149E-18 -.736E+00   0.158E-07 -.912E-08 0.643E-01
   0.933E-06 -.579E-06 -.273E+04   0.766E-07 -.427E-07 0.273E+04   0.000E+00 0.155E-18 0.763E+00   0.136E-07 -.785E-08 -.607E-01
   0.948E-06 -.550E-06 -.405E+04   0.757E-07 -.422E-07 0.405E+04   -.139E-16 -.163E-18 -.802E+00   0.151E-07 -.870E-08 0.613E-01
   -.285E-05 0.161E-05 0.633E+04   -.152E-06 0.849E-07 -.633E+04   -.694E-17 0.694E-17 0.296E-02   -.180E-07 0.104E-07 -.140E-01
   0.285E-05 -.167E-05 0.374E+04   0.297E-06 -.175E-06 -.374E+04   0.000E+00 0.139E-16 -.311E-01   -.137E-07 0.789E-08 0.193E-02
   -.559E-07 0.137E-07 0.116E+04   -.153E-06 0.852E-07 -.116E+04   0.104E-16 -.519E-20 -.256E-01   -.145E-07 0.835E-08 0.170E-02
   -.285E-05 0.164E-05 -.142E+04   -.153E-06 0.855E-07 0.142E+04   0.347E-17 -.208E-16 -.281E-01   -.984E-08 0.568E-08 -.758E-05
   0.290E-05 -.167E-05 -.399E+04   0.297E-06 -.174E-06 0.399E+04   0.139E-16 -.139E-16 -.349E-01   -.102E-07 0.592E-08 0.171E-01
   -.107E-07 0.323E-07 -.582E+04   -.152E-06 0.849E-07 0.582E+04   -.347E-17 0.186E-20 0.918E-02   -.178E-07 0.103E-07 0.172E-02
 -----------------------------------------------------------------------------------------------
   0.113E-05 -.960E-06 0.294E+00   0.730E-13 -.272E-12 -.909E-12   -.531E-16 -.292E-16 -.315E+00   0.592E-07 -.342E-07 0.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.943852
      0.00000      0.00000      8.78745        -0.000000      0.000000      1.750925
      1.76964      1.02170     12.02179        -0.000000     -0.000000     -1.719958
      1.76964      1.02170     15.67418         0.000000      0.000000      1.749705
     -0.00000      2.04340     18.93305        -0.000000     -0.000000     -1.741568
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.736280
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.742956
      0.00000      0.00000     29.50328        -0.000000      0.000000      1.746504
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.762264
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.072337
     -0.00000      2.04340     41.66285        -0.000000     -0.000000     -2.082877
     -0.00000      2.04340     45.32253        -0.000000      0.000000      1.967690
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.042135
     -0.00000      2.04340     13.84784        -0.000000      0.000000      0.001454
      0.00000      0.00000     20.76013        -0.000000     -0.000000     -0.000643
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.008195
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.025093
      0.00000      0.00000     43.49002        -0.000000      0.000000      0.044648
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.009922


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.67298979 eV

  energy  without entropy=     -107.67298978  energy(sigma->0) =     -107.67298978
 


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


    POTLOK:  cpu time    0.2536: real time    0.2538


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


     LOOP+:  cpu time  663.6548: real time  665.0123
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.441
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.437
   11        1.510   2.854   0.074   4.437
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.600   9.645
--------------------------------------------------
tot         30.557  70.073  10.536 111.166
 

 total amount of memory used by VASP MPI-rank0   112999. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4670. 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):      674.390
                            User time (sec):      651.886
                          System time (sec):       22.504
                         Elapsed time (sec):      676.415
  
                   Maximum memory used (kb):      239820.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87865
                          Major page faults:            0
                 Voluntary context switches:          801
