 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:17:26
 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_d14             
  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  0.653-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.697-  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  0.675-  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_d14             

 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  0.65293347
   0.33333333  0.66666667  0.69746197
   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  0.67516524
 
 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 53.66285025
  -0.00000000  2.04339972 57.32252757
   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 55.49001938
 


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


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

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

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


 real space projection operators:
  total allocation   :       9907.73 KBytes
  max/ min on nodes  :       2516.52       2434.25


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


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

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

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


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


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


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


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

    FEWALD:  cpu time    0.0027: real time    0.0031


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


    POTLOK:  cpu time    0.1107: real time    0.1114
    SETDIJ:  cpu time    0.3796: real time    0.3802
     EDDAV:  cpu time   27.0141: real time   27.0673
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   27.5061: real time   27.5606

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) : 0.1222822E+04  (-0.6622479E+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  =    209615.88353904
  -Hartree energ DENC   =   -220110.86217204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934094
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00847314
  eigenvalues    EBANDS =      -877.71121564
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1222.82234125 eV

  energy without entropy =     1222.83081438  energy(sigma->0) =     1222.82657781


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




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


     EDDAV:  cpu time   27.9018: real time   27.9574
       DOS:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   27.9034: real time   27.9591

 eigenvalue-minimisations  :  9088
 total energy-change (2. order) :-0.1220470E+04  (-0.1189178E+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  =    209615.88353904
  -Hartree energ DENC   =   -220110.86217204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934094
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00401239
  eigenvalues    EBANDS =     -2098.18567028
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.35234735 eV

  energy without entropy =        2.35635974  energy(sigma->0) =        2.35435355


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




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


     EDDAV:  cpu time   26.2309: real time   26.2861
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.2317: real time   26.2869

 eigenvalue-minimisations  :  8408
 total energy-change (2. order) :-0.1054703E+03  (-0.1045954E+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  =    209615.88353904
  -Hartree energ DENC   =   -220110.86217204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934094
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.65995300
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.11792298 eV

  energy without entropy =     -103.11792298  energy(sigma->0) =     -103.11792298


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




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


     EDDAV:  cpu time   29.0546: real time   29.1138
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   29.0554: real time   29.1146

 eigenvalue-minimisations  :  9520
 total energy-change (2. order) :-0.4243444E+01  (-0.4223213E+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  =    209615.88353904
  -Hartree energ DENC   =   -220110.86217204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934094
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.90339678
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.36136676 eV

  energy without entropy =     -107.36136676  energy(sigma->0) =     -107.36136676


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




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


     EDDAV:  cpu time   30.0863: real time   30.1482
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.6329: real time    0.6341
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   30.7231: real time   30.7862

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.1271402E+00  (-0.1269286E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8326780 magnetization 

 Broyden mixing:
  rms(total) = 0.23291E+01    rms(broyden)= 0.23291E+01
  rms(prec ) = 0.23331E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220110.86217204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934094
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.03053702
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48850700 eV

  energy without entropy =     -107.48850700  energy(sigma->0) =     -107.48850700


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




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


    POTLOK:  cpu time    0.0807: real time    0.0809
    SETDIJ:  cpu time    0.2370: real time    0.2373
     EDDAV:  cpu time   25.7964: real time   25.8481
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7152: real time    0.7166
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   26.8329: real time   26.8865

 eigenvalue-minimisations  :  8368
 total energy-change (2. order) : 0.1858969E+01  (-0.1141725E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7741983 magnetization 

 Broyden mixing:
  rms(total) = 0.18664E+01    rms(broyden)= 0.18664E+01
  rms(prec ) = 0.18695E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4234
  4.4234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220146.59543795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33146379
  PAW double counting   =      9722.96199602    -9266.87796667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2169.04263204
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62953814 eV

  energy without entropy =     -105.62953814  energy(sigma->0) =     -105.62953814


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




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


    POTLOK:  cpu time    0.0843: real time    0.0845
    SETDIJ:  cpu time    0.2296: real time    0.2300
     EDDAV:  cpu time   25.5549: real time   25.6044
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7476: real time    0.7492
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   26.6204: real time   26.6719

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) : 0.2919491E+01  (-0.1176107E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4586858 magnetization 

 Broyden mixing:
  rms(total) = 0.71848E+00    rms(broyden)= 0.71848E+00
  rms(prec ) = 0.72004E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9602
  1.3612  6.5592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220231.58184481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.06961307
  PAW double counting   =     10750.50072391   -10298.34738635
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -2075.94419158
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71004717 eV

  energy without entropy =     -102.71004705  energy(sigma->0) =     -102.71004711


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




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


    POTLOK:  cpu time    0.0882: real time    0.0884
    SETDIJ:  cpu time    0.2233: real time    0.2236
     EDDAV:  cpu time   26.9626: real time   27.0174
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    0.7588: real time    0.7602
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   28.0395: real time   28.0962

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) : 0.3343196E-01  (-0.3292594E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2175906 magnetization 

 Broyden mixing:
  rms(total) = 0.49283E+00    rms(broyden)= 0.49283E+00
  rms(prec ) = 0.49415E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5230
  8.1327  1.2182  1.2182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220214.56731107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49143506
  PAW double counting   =     11408.89365682   -10958.56059609
  entropy T*S    EENTRO =        -0.00001093
  eigenvalues    EBANDS =     -2090.52682771
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67661521 eV

  energy without entropy =     -102.67660428  energy(sigma->0) =     -102.67660974


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




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


    POTLOK:  cpu time    0.0693: real time    0.0695
    SETDIJ:  cpu time    0.2170: real time    0.2174
     EDDAV:  cpu time   29.0737: real time   29.1320
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7206: real time    0.7220
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   30.0852: real time   30.1454

 eigenvalue-minimisations  :  9760
 total energy-change (2. order) :-0.1544386E+00  (-0.4655379E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0886933 magnetization 

 Broyden mixing:
  rms(total) = 0.35921E+00    rms(broyden)= 0.35921E+00
  rms(prec ) = 0.36108E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4498
  9.1038  1.0491  1.8232  1.8232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220207.81918113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32915900
  PAW double counting   =     11852.15854708   -11402.51012339
  entropy T*S    EENTRO =        -0.00001226
  eigenvalues    EBANDS =     -2096.58248182
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83105382 eV

  energy without entropy =     -102.83104156  energy(sigma->0) =     -102.83104769


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




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


    POTLOK:  cpu time    0.0827: real time    0.0829
    SETDIJ:  cpu time    0.2187: real time    0.2190
     EDDAV:  cpu time   25.6738: real time   25.7255
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.6803: real time    0.6817
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   26.6592: real time   26.7127

 eigenvalue-minimisations  :  8240
 total energy-change (2. order) : 0.1808764E+00  (-0.1676045E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1238813 magnetization 

 Broyden mixing:
  rms(total) = 0.24951E+00    rms(broyden)= 0.24951E+00
  rms(prec ) = 0.25088E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6828
  9.8585  4.5558  2.0266  0.9865  0.9865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220195.18218889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56808233
  PAW double counting   =     12186.35965667   -11736.22348779
  entropy T*S    EENTRO =        -0.00000061
  eigenvalues    EBANDS =     -2109.76527785
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65017742 eV

  energy without entropy =     -102.65017681  energy(sigma->0) =     -102.65017711


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




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


    POTLOK:  cpu time    0.0794: real time    0.0795
    SETDIJ:  cpu time    0.2232: real time    0.2240
     EDDAV:  cpu time   25.4633: real time   25.5156
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6853: real time    0.6866
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   26.4554: real time   26.5101

 eigenvalue-minimisations  :  8128
 total energy-change (2. order) : 0.2167698E+00  (-0.8526751E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3251202 magnetization 

 Broyden mixing:
  rms(total) = 0.14718E+00    rms(broyden)= 0.14718E+00
  rms(prec ) = 0.14723E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1164
  9.8675  4.5501  2.0867  0.9765  0.9765  0.2411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220188.50442504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19240193
  PAW double counting   =     12479.32721712   -12027.70019254
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.34144777
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43340760 eV

  energy without entropy =     -102.43340759  energy(sigma->0) =     -102.43340759


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




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


    POTLOK:  cpu time    0.0833: real time    0.0835
    SETDIJ:  cpu time    0.2218: real time    0.2226
     EDDAV:  cpu time   27.0819: real time   27.1368
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6042: real time    0.6053
    MIXING:  cpu time    0.0035: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   27.9957: real time   28.0528

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) :-0.8971439E-02  (-0.8754337E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3376916 magnetization 

 Broyden mixing:
  rms(total) = 0.48665E-01    rms(broyden)= 0.48664E-01
  rms(prec ) = 0.48927E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7071
  9.3601  4.6883  1.9932  0.9508  0.9508  0.5035  0.5035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220189.53966162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20416003
  PAW double counting   =     12485.77139703   -12034.12759091
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.34372227
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44237903 eV

  energy without entropy =     -102.44237902  energy(sigma->0) =     -102.44237903


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




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


    POTLOK:  cpu time    0.0925: real time    0.0926
    SETDIJ:  cpu time    0.2231: real time    0.2235
     EDDAV:  cpu time   25.9480: real time   26.0004
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6434: real time    0.6447
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   26.9127: real time   26.9668

 eigenvalue-minimisations  :  8448
 total energy-change (2. order) : 0.4207642E-02  (-0.9393722E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3368849 magnetization 

 Broyden mixing:
  rms(total) = 0.70082E-01    rms(broyden)= 0.70082E-01
  rms(prec ) = 0.70121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6400
  9.3751  4.4152  2.2805  1.4262  1.4262  0.9175  0.9175  0.3618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.07417159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19217233
  PAW double counting   =     12420.96458182   -11969.29851609
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.81527656
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43817139 eV

  energy without entropy =     -102.43817139  energy(sigma->0) =     -102.43817139


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




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


    POTLOK:  cpu time    0.0924: real time    0.0926
    SETDIJ:  cpu time    0.2275: real time    0.2278
     EDDAV:  cpu time   26.2510: real time   26.3042
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6463: real time    0.6475
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   27.2224: real time   27.2772

 eigenvalue-minimisations  :  8600
 total energy-change (2. order) :-0.8599086E-04  (-0.2212628E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3253042 magnetization 

 Broyden mixing:
  rms(total) = 0.48453E-01    rms(broyden)= 0.48453E-01
  rms(prec ) = 0.48498E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9863
 10.0705  5.9872  4.3680  1.5825  1.5825  1.0981  0.9661  0.8472  0.3741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.87171518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18621002
  PAW double counting   =     12417.95831701   -11966.33820899
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.96589894
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43825738 eV

  energy without entropy =     -102.43825737  energy(sigma->0) =     -102.43825738


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




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


    POTLOK:  cpu time    0.0917: real time    0.0919
    SETDIJ:  cpu time    0.2382: real time    0.2385
     EDDAV:  cpu time   25.3301: real time   25.3805
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6499: real time    0.6510
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   26.3159: real time   26.3679

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.7228263E-03  (-0.6092812E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3258525 magnetization 

 Broyden mixing:
  rms(total) = 0.37609E-01    rms(broyden)= 0.37609E-01
  rms(prec ) = 0.37617E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0169
  9.9057  7.8001  4.7310  1.8905  1.3311  1.3311  1.0438  0.8816  0.8816  0.3724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220187.05920961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25521528
  PAW double counting   =     12454.51870910   -12002.81600833
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.92927971
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43753456 eV

  energy without entropy =     -102.43753455  energy(sigma->0) =     -102.43753455


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




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


    POTLOK:  cpu time    0.0928: real time    0.0931
    SETDIJ:  cpu time    0.2393: real time    0.2400
     EDDAV:  cpu time   27.6583: real time   27.7150
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    0.8900: real time    0.8915
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   28.8883: real time   28.9475

 eigenvalue-minimisations  :  9088
 total energy-change (2. order) :-0.1632013E-03  (-0.1261174E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3163840 magnetization 

 Broyden mixing:
  rms(total) = 0.36820E-01    rms(broyden)= 0.36820E-01
  rms(prec ) = 0.36839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7886
  9.9493  7.7909  4.8096  1.8748  1.3244  1.3244  1.1149  0.8871  0.8871  0.3703
  0.3418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220187.15259439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25040810
  PAW double counting   =     12439.81879231   -11988.14433337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.80300911
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43769776 eV

  energy without entropy =     -102.43769775  energy(sigma->0) =     -102.43769776


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




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


    POTLOK:  cpu time    0.0980: real time    0.0982
    SETDIJ:  cpu time    0.2231: real time    0.2234
     EDDAV:  cpu time   26.2790: real time   26.3329
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7241: real time    0.7256
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   27.3298: real time   27.3857

 eigenvalue-minimisations  :  8552
 total energy-change (2. order) : 0.2962921E-05  (-0.1124371E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3150630 magnetization 

 Broyden mixing:
  rms(total) = 0.36281E-01    rms(broyden)= 0.36281E-01
  rms(prec ) = 0.36299E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6168
  9.8966  7.7854  4.7805  1.9141  1.3445  1.3445  1.0788  0.8839  0.8839  0.3724
  0.5584  0.5584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220187.21976086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24804634
  PAW double counting   =     12440.69065767   -11989.02351039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.72616626
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43769479 eV

  energy without entropy =     -102.43769479  energy(sigma->0) =     -102.43769479


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




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


    POTLOK:  cpu time    0.0858: real time    0.0860
    SETDIJ:  cpu time    0.2236: real time    0.2239
     EDDAV:  cpu time   24.5522: real time   24.6081
       DOS:  cpu time    0.0012: real time    0.0011
    CHARGE:  cpu time    0.6834: real time    0.6849
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   25.5505: real time   25.6083

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) : 0.1427282E-04  (-0.1904292E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3156070 magnetization 

 Broyden mixing:
  rms(total) = 0.37079E-01    rms(broyden)= 0.37079E-01
  rms(prec ) = 0.37097E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8907
  9.6149  8.9302  5.0325  3.8567  2.0175  2.0175  1.1507  1.1507  1.0458  0.8820
  0.8820  0.3726  0.6260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220187.02508666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24821752
  PAW double counting   =     12441.46800056   -11989.79848710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.92336355
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43768052 eV

  energy without entropy =     -102.43768052  energy(sigma->0) =     -102.43768052


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




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


    POTLOK:  cpu time    0.0817: real time    0.0818
    SETDIJ:  cpu time    0.2214: real time    0.2217
     EDDAV:  cpu time   25.2484: real time   25.3059
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    0.8878: real time    0.8893
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   26.4482: real time   26.5077

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.1913993E-03  (-0.3258216E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3192544 magnetization 

 Broyden mixing:
  rms(total) = 0.27888E-01    rms(broyden)= 0.27888E-01
  rms(prec ) = 0.27895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8233
  9.8642  9.0805  5.1840  3.8461  2.5228  1.9672  1.1772  1.1772  1.0987  0.9069
  0.9069  0.3726  0.7108  0.7108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.69501398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24934461
  PAW double counting   =     12455.74497899   -12004.07789747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.25193998
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43748912 eV

  energy without entropy =     -102.43748912  energy(sigma->0) =     -102.43748912


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




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


    POTLOK:  cpu time    0.1083: real time    0.1084
    SETDIJ:  cpu time    0.4554: real time    0.4562
     EDDAV:  cpu time   24.7339: real time   24.7900
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7120: real time    0.7136
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   26.0168: real time   26.0755

 eigenvalue-minimisations  :  7848
 total energy-change (2. order) : 0.8868628E-05  (-0.9069256E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3210097 magnetization 

 Broyden mixing:
  rms(total) = 0.26438E-01    rms(broyden)= 0.26438E-01
  rms(prec ) = 0.26443E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6852
 10.2449  8.6138  5.4286  4.1765  2.0804  2.0804  1.1618  1.1618  1.1298  0.9181
  0.9181  0.7299  0.7299  0.3726  0.5323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.67446480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25031019
  PAW double counting   =     12459.60658839   -12007.94006115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.27289158
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43748025 eV

  energy without entropy =     -102.43748025  energy(sigma->0) =     -102.43748025


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




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


    POTLOK:  cpu time    0.0992: real time    0.0994
    SETDIJ:  cpu time    0.2237: real time    0.2245
     EDDAV:  cpu time   25.6820: real time   25.7414
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7178: real time    0.7195
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   26.7293: real time   26.7913

 eigenvalue-minimisations  :  8344
 total energy-change (2. order) : 0.8741514E-05  (-0.8009101E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3215546 magnetization 

 Broyden mixing:
  rms(total) = 0.25028E-01    rms(broyden)= 0.25028E-01
  rms(prec ) = 0.25033E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5719
 10.2072  8.4153  5.6866  4.3375  1.9815  1.9815  1.1787  1.0562  1.0562  0.9157
  0.9157  0.8615  0.8615  0.3726  0.6617  0.6617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.71614378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25078685
  PAW double counting   =     12462.20095956   -12010.53402495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.23208790
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43747151 eV

  energy without entropy =     -102.43747151  energy(sigma->0) =     -102.43747151


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




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


    POTLOK:  cpu time    0.0993: real time    0.0994
    SETDIJ:  cpu time    0.2225: real time    0.2228
     EDDAV:  cpu time   20.1302: real time   20.1734
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7304: real time    0.7317
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   21.1898: real time   21.2348

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) : 0.3070591E-05  (-0.1983312E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3218701 magnetization 

 Broyden mixing:
  rms(total) = 0.24763E-01    rms(broyden)= 0.24763E-01
  rms(prec ) = 0.24767E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6762
 10.2567  8.3608  6.0303  4.4370  2.7823  2.7823  1.6894  1.3570  1.3570  0.3726
  1.0410  1.0410  0.9228  0.9228  0.7917  0.6753  0.6753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.70934622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25042114
  PAW double counting   =     12463.00372377   -12011.33681472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.23849110
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43746844 eV

  energy without entropy =     -102.43746844  energy(sigma->0) =     -102.43746844


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




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


    POTLOK:  cpu time    0.0891: real time    0.0892
    SETDIJ:  cpu time    0.2232: real time    0.2234
     EDDAV:  cpu time   23.0865: real time   23.1336
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    1.1733: real time    1.1752
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   24.5812: real time   24.6306

 eigenvalue-minimisations  :  7232
 total energy-change (2. order) : 0.1206652E-04  (-0.4917827E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3220503 magnetization 

 Broyden mixing:
  rms(total) = 0.22025E-01    rms(broyden)= 0.22025E-01
  rms(prec ) = 0.22028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7475
 10.4077  8.8888  6.7375  4.8954  3.4175  3.4175  1.5936  1.5936  1.1645  1.1645
  0.3726  0.9844  0.9844  0.9368  0.7984  0.7984  0.6502  0.6502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.87213002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25007675
  PAW double counting   =     12465.36980838   -12013.70302978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.07522041
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43745638 eV

  energy without entropy =     -102.43745637  energy(sigma->0) =     -102.43745637


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




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


    POTLOK:  cpu time    0.1019: real time    0.1021
    SETDIJ:  cpu time    0.2240: real time    0.2242
     EDDAV:  cpu time   24.6113: real time   24.6614
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6973: real time    0.6983
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   25.6413: real time   25.6930

 eigenvalue-minimisations  :  7856
 total energy-change (2. order) : 0.7279721E-05  (-0.6403862E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224017 magnetization 

 Broyden mixing:
  rms(total) = 0.19696E-01    rms(broyden)= 0.19696E-01
  rms(prec ) = 0.19699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6296
 10.4570  9.0048  6.1879  4.7072  3.4181  3.4181  1.6927  1.6927  1.1295  1.1295
  0.3726  1.0442  1.0442  0.9351  0.8671  0.8671  0.6831  0.6831  0.6290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.92661170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25003823
  PAW double counting   =     12467.94811668   -12016.28062790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.02140312
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43744910 eV

  energy without entropy =     -102.43744909  energy(sigma->0) =     -102.43744909


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




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


    POTLOK:  cpu time    0.0845: real time    0.0847
    SETDIJ:  cpu time    0.2217: real time    0.2224
     EDDAV:  cpu time   16.3640: real time   16.3975
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   16.6712: real time   16.7054

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.1407916E-06  (-0.6921477E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224017 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    209615.88353904
  -Hartree energ DENC   =   -220186.91666711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25019810
  PAW double counting   =     12468.12058656   -12016.45320234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.03140286
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43744896 eV

  energy without entropy =     -102.43744895  energy(sigma->0) =     -102.43744895


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8673       2 -94.8923       3 -94.8104       4 -94.7908       5 -94.7149
       6 -94.6977       7 -94.6230       8 -94.6069       9 -94.5312      10 -94.4995
      11 -94.6338      12 -94.6292      13 -68.1586      14 -68.0502      15 -67.9600
      16 -67.8677      17 -67.7797      18 -67.9252
 
 
 
 E-fermi :   3.4980     XC(G=0):  -5.5859     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4863      2.00000
      2     -59.3800      2.00000
      3     -59.2893      2.00000
      4     -59.2525      2.00000
      5     -59.1972      2.00000
      6     -59.1090      2.00000
      7     -28.4141      2.00000
      8     -28.3118      2.00000
      9     -28.2206      2.00000
     10     -28.1773      2.00000
     11     -28.1287      2.00000
     12     -28.0900      2.00000
     13     -28.0900      2.00000
     14     -28.0378      2.00000
     15     -27.9866      2.00000
     16     -27.9866      2.00000
     17     -27.8953      2.00000
     18     -27.8953      2.00000
     19     -27.8566      2.00000
     20     -27.8566      2.00000
     21     -27.8035      2.00000
     22     -27.8035      2.00000
     23     -27.7159      2.00000
     24     -27.7159      2.00000
     25     -13.3575      2.00000
     26     -13.2283      2.00000
     27     -13.1318      2.00000
     28     -13.0291      2.00000
     29     -13.0124      2.00000
     30     -12.8776      2.00000
     31     -12.5054      2.00000
     32     -12.3420      2.00000
     33     -12.2193      2.00000
     34     -12.1434      2.00000
     35     -12.0996      2.00000
     36     -11.9500      2.00000
     37      -5.0472      2.00000
     38      -4.7992      2.00000
     39      -4.4946      2.00000
     40      -4.2738      2.00000
     41      -4.1306      2.00000
     42      -3.7681      2.00000
     43      -2.3765      2.00000
     44      -1.8789      2.00000
     45      -1.3954      2.00000
     46      -1.2991      2.00000
     47      -0.7186      2.00000
     48      -0.2329      2.00000
     49      -0.1034      2.00000
     50      -0.1034      2.00000
     51      -0.0254      2.00000
     52      -0.0254      2.00000
     53       0.0676      2.00000
     54       0.0676      2.00000
     55       0.1582      2.00000
     56       0.1582      2.00000
     57       0.1583      2.00000
     58       0.1583      2.00000
     59       0.2642      2.00000
     60       0.2642      2.00000
     61       0.4642      2.00000
     62       0.4642      2.00000
     63       0.5473      2.00000
     64       0.5473      2.00000
     65       0.6396      2.00000
     66       0.6396      2.00000
     67       0.7305      2.00000
     68       0.7305      2.00000
     69       0.7324      2.00000
     70       0.7324      2.00000
     71       0.8435      2.00000
     72       0.8435      2.00000
     73       1.9914      2.00000
     74       2.2793      2.00000
     75       2.3618      2.00000
     76       2.5629      2.00000
     77       2.8093      2.00000
     78       3.0119      2.00000
     79       4.8097      0.00000
     80       4.8097      0.00000
     81       4.9107      0.00000
     82       4.9107      0.00000
     83       4.9283      0.00000
     84       4.9284      0.00000
     85       5.0026      0.00000
     86       5.0030      0.00000
     87       5.0383      0.00000
     88       5.0391      0.00000
     89       5.0972      0.00000
     90       5.0987      0.00000
     91       5.1027      0.00000
     92       5.1089      0.00000
     93       5.1321      0.00000
     94       5.1405      0.00000
     95       5.1905      0.00000
     96       5.2149      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4860      2.00000
      2     -59.3797      2.00000
      3     -59.2890      2.00000
      4     -59.2522      2.00000
      5     -59.1969      2.00000
      6     -59.1087      2.00000
      7     -28.4121      2.00000
      8     -28.3098      2.00000
      9     -28.2185      2.00000
     10     -28.1752      2.00000
     11     -28.1266      2.00000
     12     -28.0982      2.00000
     13     -28.0918      2.00000
     14     -28.0358      2.00000
     15     -27.9949      2.00000
     16     -27.9885      2.00000
     17     -27.9036      2.00000
     18     -27.8972      2.00000
     19     -27.8648      2.00000
     20     -27.8585      2.00000
     21     -27.8118      2.00000
     22     -27.8054      2.00000
     23     -27.7242      2.00000
     24     -27.7178      2.00000
     25     -13.3181      2.00000
     26     -13.1891      2.00000
     27     -13.0927      2.00000
     28     -12.9902      2.00000
     29     -12.9732      2.00000
     30     -12.8389      2.00000
     31     -12.4814      2.00000
     32     -12.3189      2.00000
     33     -12.1972      2.00000
     34     -12.1215      2.00000
     35     -12.0782      2.00000
     36     -11.9293      2.00000
     37      -4.9978      2.00000
     38      -4.7510      2.00000
     39      -4.4482      2.00000
     40      -4.2250      2.00000
     41      -4.0853      2.00000
     42      -3.7224      2.00000
     43      -2.3773      2.00000
     44      -1.8825      2.00000
     45      -1.4076      2.00000
     46      -1.3107      2.00000
     47      -0.7444      2.00000
     48      -0.3215      2.00000
     49      -0.2801      2.00000
     50      -0.2393      2.00000
     51      -0.1480      2.00000
     52      -0.1038      2.00000
     53      -0.0573      2.00000
     54      -0.0561      2.00000
     55      -0.0232      2.00000
     56       0.0507      2.00000
     57       0.0687      2.00000
     58       0.1595      2.00000
     59       0.1612      2.00000
     60       0.2671      2.00000
     61       0.3023      2.00000
     62       0.3816      2.00000
     63       0.3900      2.00000
     64       0.4672      2.00000
     65       0.4818      2.00000
     66       0.5593      2.00000
     67       0.5695      2.00000
     68       0.5743      2.00000
     69       0.6490      2.00000
     70       0.6526      2.00000
     71       0.6860      2.00000
     72       0.7640      2.00000
     73       2.0179      2.00000
     74       2.2955      2.00000
     75       2.3825      2.00000
     76       2.5612      2.00000
     77       2.7904      2.00000
     78       2.9844      2.00000
     79       4.6891      0.00000
     80       4.7964      0.00000
     81       4.8142      0.00000
     82       4.8949      0.00000
     83       4.9041      0.00000
     84       4.9049      0.00000
     85       4.9141      0.00000
     86       4.9945      0.00000
     87       4.9956      0.00000
     88       5.0072      0.00000
     89       5.0214      0.00000
     90       5.0700      0.00000
     91       5.0892      0.00000
     92       5.0934      0.00000
     93       5.0991      0.00000
     94       5.1270      0.00000
     95       5.1423      0.00000
     96       5.1966      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4852      2.00000
      2     -59.3788      2.00000
      3     -59.2882      2.00000
      4     -59.2514      2.00000
      5     -59.1960      2.00000
      6     -59.1078      2.00000
      7     -28.4061      2.00000
      8     -28.3038      2.00000
      9     -28.2125      2.00000
     10     -28.1693      2.00000
     11     -28.1214      2.00000
     12     -28.1206      2.00000
     13     -28.0970      2.00000
     14     -28.0298      2.00000
     15     -28.0182      2.00000
     16     -27.9936      2.00000
     17     -27.9269      2.00000
     18     -27.9023      2.00000
     19     -27.8880      2.00000
     20     -27.8636      2.00000
     21     -27.8351      2.00000
     22     -27.8105      2.00000
     23     -27.7475      2.00000
     24     -27.7229      2.00000
     25     -13.2022      2.00000
     26     -13.0738      2.00000
     27     -12.9779      2.00000
     28     -12.8759      2.00000
     29     -12.8580      2.00000
     30     -12.7250      2.00000
     31     -12.4106      2.00000
     32     -12.2509      2.00000
     33     -12.1321      2.00000
     34     -12.0569      2.00000
     35     -12.0152      2.00000
     36     -11.8684      2.00000
     37      -4.8532      2.00000
     38      -4.6102      2.00000
     39      -4.3133      2.00000
     40      -4.0827      2.00000
     41      -3.9544      2.00000
     42      -3.5905      2.00000
     43      -2.3836      2.00000
     44      -1.8993      2.00000
     45      -1.4518      2.00000
     46      -1.3569      2.00000
     47      -0.8862      2.00000
     48      -0.8427      2.00000
     49      -0.7891      2.00000
     50      -0.7010      2.00000
     51      -0.6080      2.00000
     52      -0.6057      2.00000
     53      -0.4978      2.00000
     54      -0.4628      2.00000
     55      -0.1144      2.00000
     56      -0.1121      2.00000
     57      -0.0229      2.00000
     58      -0.0100      2.00000
     59       0.0636      2.00000
     60       0.0836      2.00000
     61       0.1441      2.00000
     62       0.1491      2.00000
     63       0.1659      2.00000
     64       0.1725      2.00000
     65       0.1746      2.00000
     66       0.2518      2.00000
     67       0.2730      2.00000
     68       0.2741      2.00000
     69       0.3530      2.00000
     70       0.4328      2.00000
     71       0.4448      2.00000
     72       0.5531      2.00000
     73       2.0764      2.00000
     74       2.3207      2.00000
     75       2.4167      2.00000
     76       2.5275      2.00000
     77       2.7006      2.00000
     78       2.8678      2.00000
     79       4.3676      0.00000
     80       4.5424      0.00000
     81       4.5533      0.00000
     82       4.6534      0.00000
     83       4.7399      0.00000
     84       4.7737      0.00000
     85       4.8682      0.00000
     86       4.8896      0.00000
     87       4.9011      0.00000
     88       4.9842      0.00000
     89       5.0096      0.00000
     90       5.0692      0.00000
     91       5.0709      0.00000
     92       5.0821      0.00000
     93       5.1015      0.00000
     94       5.1858      0.00000
     95       5.2168      0.00000
     96       5.2582      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4838      2.00000
      2     -59.3775      2.00000
      3     -59.2869      2.00000
      4     -59.2500      2.00000
      5     -59.1947      2.00000
      6     -59.1065      2.00000
      7     -28.3970      2.00000
      8     -28.2946      2.00000
      9     -28.2033      2.00000
     10     -28.1602      2.00000
     11     -28.1567      2.00000
     12     -28.1115      2.00000
     13     -28.1047      2.00000
     14     -28.0536      2.00000
     15     -28.0206      2.00000
     16     -28.0014      2.00000
     17     -27.9623      2.00000
     18     -27.9233      2.00000
     19     -27.9101      2.00000
     20     -27.8713      2.00000
     21     -27.8705      2.00000
     22     -27.8183      2.00000
     23     -27.7829      2.00000
     24     -27.7307      2.00000
     25     -13.0165      2.00000
     26     -12.8894      2.00000
     27     -12.7943      2.00000
     28     -12.6936      2.00000
     29     -12.6740      2.00000
     30     -12.5439      2.00000
     31     -12.2969      2.00000
     32     -12.1421      2.00000
     33     -12.0281      2.00000
     34     -11.9538      2.00000
     35     -11.9145      2.00000
     36     -11.7715      2.00000
     37      -4.6253      2.00000
     38      -4.3893      2.00000
     39      -4.1038      2.00000
     40      -3.8599      2.00000
     41      -3.7541      2.00000
     42      -3.3910      2.00000
     43      -2.4131      2.00000
     44      -1.9604      2.00000
     45      -1.6177      2.00000
     46      -1.5680      2.00000
     47      -1.5303      2.00000
     48      -1.4842      2.00000
     49      -1.4096      2.00000
     50      -1.3340      2.00000
     51      -1.3269      2.00000
     52      -1.2141      2.00000
     53      -1.1367      2.00000
     54      -0.9248      2.00000
     55      -0.6378      2.00000
     56      -0.4957      2.00000
     57      -0.3905      2.00000
     58      -0.3796      2.00000
     59      -0.2715      2.00000
     60      -0.1913      2.00000
     61      -0.1278      2.00000
     62      -0.0868      2.00000
     63      -0.0759      2.00000
     64       0.0074      2.00000
     65       0.0150      2.00000
     66       0.0976      2.00000
     67       0.1098      2.00000
     68       0.1391      2.00000
     69       0.1653      2.00000
     70       0.2013      2.00000
     71       0.2720      2.00000
     72       0.2952      2.00000
     73       2.1012      2.00000
     74       2.2856      2.00000
     75       2.3930      2.00000
     76       2.4075      2.00000
     77       2.5179      2.00000
     78       2.6507      2.00000
     79       4.0474      0.00000
     80       4.2454      0.00000
     81       4.2746      0.00000
     82       4.3959      0.00000
     83       4.5798      0.00000
     84       4.7924      0.00000
     85       4.7994      0.00000
     86       4.9183      0.00000
     87       4.9404      0.00000
     88       5.0139      0.00000
     89       5.0853      0.00000
     90       5.0950      0.00000
     91       5.0962      0.00000
     92       5.1125      0.00000
     93       5.1839      0.00000
     94       5.2464      0.00000
     95       5.2637      0.00000
     96       5.3624      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4822      2.00000
      2     -59.3759      2.00000
      3     -59.2852      2.00000
      4     -59.2484      2.00000
      5     -59.1931      2.00000
      6     -59.1049      2.00000
      7     -28.3858      2.00000
      8     -28.2833      2.00000
      9     -28.1996      2.00000
     10     -28.1920      2.00000
     11     -28.1490      2.00000
     12     -28.1142      2.00000
     13     -28.1002      2.00000
     14     -28.0966      2.00000
     15     -28.0109      2.00000
     16     -28.0093      2.00000
     17     -28.0053      2.00000
     18     -27.9661      2.00000
     19     -27.9197      2.00000
     20     -27.9135      2.00000
     21     -27.8808      2.00000
     22     -27.8278      2.00000
     23     -27.8259      2.00000
     24     -27.7403      2.00000
     25     -12.7731      2.00000
     26     -12.6483      2.00000
     27     -12.5546      2.00000
     28     -12.4561      2.00000
     29     -12.4337      2.00000
     30     -12.3091      2.00000
     31     -12.1471      2.00000
     32     -12.0004      2.00000
     33     -11.8929      2.00000
     34     -11.8194      2.00000
     35     -11.7836      2.00000
     36     -11.6459      2.00000
     37      -4.3376      2.00000
     38      -4.1134      2.00000
     39      -3.8485      2.00000
     40      -3.5830      2.00000
     41      -3.5200      2.00000
     42      -3.1696      2.00000
     43      -2.5272      2.00000
     44      -2.3813      2.00000
     45      -2.3074      2.00000
     46      -2.2146      2.00000
     47      -2.1101      2.00000
     48      -2.0963      2.00000
     49      -2.0878      2.00000
     50      -1.9778      2.00000
     51      -1.8658      2.00000
     52      -1.8432      2.00000
     53      -1.7060      2.00000
     54      -1.5435      2.00000
     55      -1.1200      2.00000
     56      -0.9324      2.00000
     57      -0.8057      2.00000
     58      -0.7687      2.00000
     59      -0.5563      2.00000
     60      -0.4724      2.00000
     61      -0.3660      2.00000
     62      -0.3021      2.00000
     63      -0.2801      2.00000
     64      -0.1929      2.00000
     65      -0.1686      2.00000
     66      -0.1286      2.00000
     67      -0.0664      2.00000
     68      -0.0195      2.00000
     69       0.0674      2.00000
     70       0.1416      2.00000
     71       0.1608      2.00000
     72       0.2726      2.00000
     73       1.9912      2.00000
     74       2.1053      2.00000
     75       2.1984      2.00000
     76       2.2469      2.00000
     77       2.2913      2.00000
     78       2.3984      2.00000
     79       3.9198      0.00000
     80       4.1332      0.00000
     81       4.2234      0.00000
     82       4.3338      0.00000
     83       4.5721      0.00000
     84       4.8232      0.00000
     85       4.9239      0.00000
     86       5.0203      0.00000
     87       5.0404      0.00000
     88       5.1351      0.00000
     89       5.1786      0.00000
     90       5.2142      0.00000
     91       5.2161      0.00000
     92       5.2325      0.00000
     93       5.3149      0.00000
     94       5.3639      0.00000
     95       5.4060      0.00000
     96       5.5238      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4805      2.00000
      2     -59.3741      2.00000
      3     -59.2835      2.00000
      4     -59.2467      2.00000
      5     -59.1914      2.00000
      6     -59.1031      2.00000
      7     -28.3738      2.00000
      8     -28.2712      2.00000
      9     -28.2447      2.00000
     10     -28.1800      2.00000
     11     -28.1420      2.00000
     12     -28.1370      2.00000
     13     -28.1243      2.00000
     14     -28.0881      2.00000
     15     -28.0506      2.00000
     16     -28.0211      2.00000
     17     -28.0112      2.00000
     18     -27.9972      2.00000
     19     -27.9588      2.00000
     20     -27.9298      2.00000
     21     -27.8909      2.00000
     22     -27.8712      2.00000
     23     -27.8379      2.00000
     24     -27.7504      2.00000
     25     -12.4902      2.00000
     26     -12.3691      2.00000
     27     -12.2777      2.00000
     28     -12.1827      2.00000
     29     -12.1561      2.00000
     30     -12.0438      2.00000
     31     -11.9698      2.00000
     32     -11.8379      2.00000
     33     -11.7378      2.00000
     34     -11.6655      2.00000
     35     -11.6337      2.00000
     36     -11.5032      2.00000
     37      -4.0442      2.00000
     38      -3.8416      2.00000
     39      -3.6234      2.00000
     40      -3.3885      2.00000
     41      -3.3315      2.00000
     42      -3.1885      2.00000
     43      -3.0780      2.00000
     44      -2.9665      2.00000
     45      -2.8912      2.00000
     46      -2.8324      2.00000
     47      -2.7899      2.00000
     48      -2.7232      2.00000
     49      -2.5962      2.00000
     50      -2.4848      2.00000
     51      -2.3937      2.00000
     52      -2.3739      2.00000
     53      -2.2884      2.00000
     54      -2.1614      2.00000
     55      -1.4271      2.00000
     56      -1.1900      2.00000
     57      -0.9831      2.00000
     58      -0.9435      2.00000
     59      -0.7610      2.00000
     60      -0.6773      2.00000
     61      -0.6529      2.00000
     62      -0.5645      2.00000
     63      -0.4706      2.00000
     64      -0.4582      2.00000
     65      -0.4294      2.00000
     66      -0.3411      2.00000
     67      -0.1949      2.00000
     68      -0.0778      2.00000
     69       0.0157      2.00000
     70       0.1003      2.00000
     71       0.1154      2.00000
     72       0.2391      2.00000
     73       1.7690      2.00000
     74       1.8668      2.00000
     75       1.9601      2.00000
     76       2.0246      2.00000
     77       2.0518      2.00000
     78       2.1587      2.00000
     79       4.0508      0.00000
     80       4.2611      0.00000
     81       4.4009      0.00000
     82       4.4626      0.00000
     83       4.6870      0.00000
     84       4.9226      0.00000
     85       5.1138      0.00000
     86       5.1659      0.00000
     87       5.2762      0.00000
     88       5.3134      0.00000
     89       5.3200      0.00000
     90       5.3692      0.00000
     91       5.4335      0.00000
     92       5.4497      0.00000
     93       5.4641      0.00000
     94       5.5327      0.00000
     95       5.5906      0.00000
     96       5.6584      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4789      2.00000
      2     -59.3725      2.00000
      3     -59.2819      2.00000
      4     -59.2451      2.00000
      5     -59.1897      2.00000
      6     -59.1015      2.00000
      7     -28.3625      2.00000
      8     -28.2867      2.00000
      9     -28.2599      2.00000
     10     -28.1842      2.00000
     11     -28.1687      2.00000
     12     -28.1338      2.00000
     13     -28.1258      2.00000
     14     -28.0927      2.00000
     15     -28.0768      2.00000
     16     -28.0532      2.00000
     17     -28.0306      2.00000
     18     -28.0010      2.00000
     19     -27.9859      2.00000
     20     -27.9393      2.00000
     21     -27.9133      2.00000
     22     -27.9004      2.00000
     23     -27.8474      2.00000
     24     -27.7599      2.00000
     25     -12.1945      2.00000
     26     -12.0793      2.00000
     27     -11.9911      2.00000
     28     -11.9024      2.00000
     29     -11.8690      2.00000
     30     -11.8068      2.00000
     31     -11.7537      2.00000
     32     -11.6699      2.00000
     33     -11.5789      2.00000
     34     -11.5083      2.00000
     35     -11.4809      2.00000
     36     -11.3593      2.00000
     37      -4.0077      2.00000
     38      -3.9295      2.00000
     39      -3.8473      2.00000
     40      -3.7484      2.00000
     41      -3.6335      2.00000
     42      -3.5888      2.00000
     43      -3.4752      2.00000
     44      -3.3794      2.00000
     45      -3.2822      2.00000
     46      -3.1869      2.00000
     47      -3.1303      2.00000
     48      -2.9220      2.00000
     49      -2.9187      2.00000
     50      -2.8635      2.00000
     51      -2.8241      2.00000
     52      -2.7187      2.00000
     53      -2.5981      2.00000
     54      -2.4431      2.00000
     55      -1.5364      2.00000
     56      -1.2704      2.00000
     57      -1.0329      2.00000
     58      -1.0083      2.00000
     59      -1.0063      2.00000
     60      -0.8967      2.00000
     61      -0.8076      2.00000
     62      -0.7635      2.00000
     63      -0.7125      2.00000
     64      -0.7026      2.00000
     65      -0.5817      2.00000
     66      -0.5411      2.00000
     67      -0.2651      2.00000
     68      -0.1376      2.00000
     69      -0.0410      2.00000
     70       0.0467      2.00000
     71       0.0623      2.00000
     72       0.1934      2.00000
     73       1.5788      2.00000
     74       1.6764      2.00000
     75       1.7695      2.00000
     76       1.8339      2.00000
     77       1.8610      2.00000
     78       1.9676      2.00000
     79       4.3286      0.00000
     80       4.5154      0.00000
     81       4.6791      0.00000
     82       4.6873      0.00000
     83       4.8421      0.00000
     84       5.0344      0.00000
     85       5.1847      0.00000
     86       5.3731      0.00000
     87       5.4359      0.00000
     88       5.4923      0.00000
     89       5.5091      0.00000
     90       5.5956      0.00000
     91       5.6108      0.00000
     92       5.7022      0.00000
     93       5.7156      0.00000
     94       5.7834      0.00000
     95       5.7942      0.00000
     96       5.9139      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4776      2.00000
      2     -59.3712      2.00000
      3     -59.2805      2.00000
      4     -59.2438      2.00000
      5     -59.1884      2.00000
      6     -59.1002      2.00000
      7     -28.3533      2.00000
      8     -28.3206      2.00000
      9     -28.2506      2.00000
     10     -28.2181      2.00000
     11     -28.1594      2.00000
     12     -28.1415      2.00000
     13     -28.1267      2.00000
     14     -28.1166      2.00000
     15     -28.0870      2.00000
     16     -28.0675      2.00000
     17     -28.0382      2.00000
     18     -28.0349      2.00000
     19     -27.9767      2.00000
     20     -27.9473      2.00000
     21     -27.9470      2.00000
     22     -27.9081      2.00000
     23     -27.8551      2.00000
     24     -27.7676      2.00000
     25     -11.9238      2.00000
     26     -11.8164      2.00000
     27     -11.7337      2.00000
     28     -11.6654      2.00000
     29     -11.6187      2.00000
     30     -11.6100      2.00000
     31     -11.5515      2.00000
     32     -11.4987      2.00000
     33     -11.4328      2.00000
     34     -11.3695      2.00000
     35     -11.3454      2.00000
     36     -11.2346      2.00000
     37      -4.4819      2.00000
     38      -4.3985      2.00000
     39      -4.3107      2.00000
     40      -4.2155      2.00000
     41      -4.1538      2.00000
     42      -4.0682      2.00000
     43      -3.7538      2.00000
     44      -3.6754      2.00000
     45      -3.5894      2.00000
     46      -3.4931      2.00000
     47      -3.3722      2.00000
     48      -3.2910      2.00000
     49      -3.0846      2.00000
     50      -2.8901      2.00000
     51      -2.7179      2.00000
     52      -2.6426      2.00000
     53      -2.5362      2.00000
     54      -2.3172      2.00000
     55      -1.5375      2.00000
     56      -1.2802      2.00000
     57      -1.1908      2.00000
     58      -1.0801      2.00000
     59      -1.0444      2.00000
     60      -1.0382      2.00000
     61      -0.9907      2.00000
     62      -0.8950      2.00000
     63      -0.8862      2.00000
     64      -0.8370      2.00000
     65      -0.7636      2.00000
     66      -0.6383      2.00000
     67      -0.3288      2.00000
     68      -0.1947      2.00000
     69      -0.0948      2.00000
     70      -0.0058      2.00000
     71       0.0113      2.00000
     72       0.1473      2.00000
     73       1.4760      2.00000
     74       1.5749      2.00000
     75       1.6680      2.00000
     76       1.7334      2.00000
     77       1.7598      2.00000
     78       1.8682      2.00000
     79       4.5471      0.00000
     80       4.6948      0.00000
     81       4.8088      0.00000
     82       4.9194      0.00000
     83       4.9335      0.00000
     84       5.1444      0.00000
     85       5.2109      0.00000
     86       5.4153      0.00000
     87       5.4986      0.00000
     88       5.5194      0.00000
     89       5.6243      0.00000
     90       5.7371      0.00000
     91       5.8976      0.00000
     92       5.9903      0.00000
     93       6.0788      0.00000
     94       6.1646      0.00000
     95       6.1650      0.00000
     96       6.2449      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4767      2.00000
      2     -59.3703      2.00000
      3     -59.2797      2.00000
      4     -59.2429      2.00000
      5     -59.1875      2.00000
      6     -59.0993      2.00000
      7     -28.3473      2.00000
      8     -28.3425      2.00000
      9     -28.2445      2.00000
     10     -28.2401      2.00000
     11     -28.1533      2.00000
     12     -28.1487      2.00000
     13     -28.1465      2.00000
     14     -28.1106      2.00000
     15     -28.1089      2.00000
     16     -28.0614      2.00000
     17     -28.0569      2.00000
     18     -28.0433      2.00000
     19     -27.9706      2.00000
     20     -27.9693      2.00000
     21     -27.9520      2.00000
     22     -27.9131      2.00000
     23     -27.8602      2.00000
     24     -27.7726      2.00000
     25     -11.7260      2.00000
     26     -11.6276      2.00000
     27     -11.5604      2.00000
     28     -11.5207      2.00000
     29     -11.4669      2.00000
     30     -11.4296      2.00000
     31     -11.4254      2.00000
     32     -11.3696      2.00000
     33     -11.3111      2.00000
     34     -11.2727      2.00000
     35     -11.2480      2.00000
     36     -11.1494      2.00000
     37      -4.8347      2.00000
     38      -4.7459      2.00000
     39      -4.6584      2.00000
     40      -4.5628      2.00000
     41      -4.5103      2.00000
     42      -4.4176      2.00000
     43      -4.0259      2.00000
     44      -3.9365      2.00000
     45      -3.8497      2.00000
     46      -3.7487      2.00000
     47      -3.6687      2.00000
     48      -3.5711      2.00000
     49      -2.9083      2.00000
     50      -2.7444      2.00000
     51      -2.6037      2.00000
     52      -2.4878      2.00000
     53      -2.4455      2.00000
     54      -2.2336      2.00000
     55      -1.5068      2.00000
     56      -1.3049      2.00000
     57      -1.2723      2.00000
     58      -1.1936      2.00000
     59      -1.1040      2.00000
     60      -1.0690      2.00000
     61      -1.0315      2.00000
     62      -1.0079      2.00000
     63      -0.9996      2.00000
     64      -0.8931      2.00000
     65      -0.8762      2.00000
     66      -0.7094      2.00000
     67      -0.3732      2.00000
     68      -0.2354      2.00000
     69      -0.1331      2.00000
     70      -0.0436      2.00000
     71      -0.0253      2.00000
     72       0.1135      2.00000
     73       1.4509      2.00000
     74       1.5460      2.00000
     75       1.6391      2.00000
     76       1.7125      2.00000
     77       1.7311      2.00000
     78       1.8432      2.00000
     79       4.5428      0.00000
     80       4.6867      0.00000
     81       4.8019      0.00000
     82       4.9347      0.00000
     83       4.9827      0.00000
     84       5.2058      0.00000
     85       5.2172      0.00000
     86       5.4969      0.00000
     87       5.5035      0.00000
     88       5.5847      0.00000
     89       5.6795      0.00000
     90       5.7966      0.00000
     91       6.2016      0.00000
     92       6.2911      0.00000
     93       6.3087      0.00000
     94       6.3979      0.00000
     95       6.4917      0.00000
     96       6.5406      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3700      2.00000
      3     -59.2794      2.00000
      4     -59.2426      2.00000
      5     -59.1872      2.00000
      6     -59.0990      2.00000
      7     -28.3501      2.00000
      8     -28.3452      2.00000
      9     -28.2478      2.00000
     10     -28.2424      2.00000
     11     -28.1563      2.00000
     12     -28.1513      2.00000
     13     -28.1483      2.00000
     14     -28.1166      2.00000
     15     -28.1085      2.00000
     16     -28.0646      2.00000
     17     -28.0594      2.00000
     18     -28.0451      2.00000
     19     -27.9770      2.00000
     20     -27.9685      2.00000
     21     -27.9538      2.00000
     22     -27.9149      2.00000
     23     -27.8620      2.00000
     24     -27.7744      2.00000
     25     -11.6517      2.00000
     26     -11.5581      2.00000
     27     -11.5064      2.00000
     28     -11.4631      2.00000
     29     -11.4228      2.00000
     30     -11.3724      2.00000
     31     -11.3578      2.00000
     32     -11.3287      2.00000
     33     -11.2632      2.00000
     34     -11.2378      2.00000
     35     -11.2099      2.00000
     36     -11.1188      2.00000
     37      -4.9592      2.00000
     38      -4.8705      2.00000
     39      -4.7829      2.00000
     40      -4.6874      2.00000
     41      -4.6365      2.00000
     42      -4.5430      2.00000
     43      -4.1249      2.00000
     44      -4.0328      2.00000
     45      -3.9452      2.00000
     46      -3.8432      2.00000
     47      -3.7718      2.00000
     48      -3.6708      2.00000
     49      -2.8299      2.00000
     50      -2.6808      2.00000
     51      -2.5568      2.00000
     52      -2.4343      2.00000
     53      -2.4151      2.00000
     54      -2.2091      2.00000
     55      -1.4901      2.00000
     56      -1.3434      2.00000
     57      -1.2670      2.00000
     58      -1.2319      2.00000
     59      -1.1423      2.00000
     60      -1.0787      2.00000
     61      -1.0461      2.00000
     62      -1.0380      2.00000
     63      -1.0278      2.00000
     64      -0.9154      2.00000
     65      -0.9143      2.00000
     66      -0.7364      2.00000
     67      -0.3891      2.00000
     68      -0.2501      2.00000
     69      -0.1470      2.00000
     70      -0.0573      2.00000
     71      -0.0386      2.00000
     72       0.1012      2.00000
     73       1.4548      2.00000
     74       1.5442      2.00000
     75       1.6375      2.00000
     76       1.7167      2.00000
     77       1.7290      2.00000
     78       1.8423      2.00000
     79       4.5003      0.00000
     80       4.6550      0.00000
     81       4.7779      0.00000
     82       4.9130      0.00000
     83       4.9722      0.00000
     84       5.2036      0.00000
     85       5.2185      0.00000
     86       5.4965      0.00000
     87       5.5418      0.00000
     88       5.6234      0.00000
     89       5.7170      0.00000
     90       5.8305      0.00000
     91       6.2482      0.00000
     92       6.3921      0.00000
     93       6.4138      0.00000
     94       6.4942      0.00000
     95       6.6002      0.00000
     96       6.6232      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4854      2.00000
      2     -59.3791      2.00000
      3     -59.2885      2.00000
      4     -59.2516      2.00000
      5     -59.1963      2.00000
      6     -59.1081      2.00000
      7     -28.4081      2.00000
      8     -28.3057      2.00000
      9     -28.2145      2.00000
     10     -28.1712      2.00000
     11     -28.1226      2.00000
     12     -28.1137      2.00000
     13     -28.0954      2.00000
     14     -28.0317      2.00000
     15     -28.0104      2.00000
     16     -27.9920      2.00000
     17     -27.9192      2.00000
     18     -27.9008      2.00000
     19     -27.8803      2.00000
     20     -27.8620      2.00000
     21     -27.8273      2.00000
     22     -27.8089      2.00000
     23     -27.7397      2.00000
     24     -27.7214      2.00000
     25     -13.2404      2.00000
     26     -13.1118      2.00000
     27     -13.0158      2.00000
     28     -12.9136      2.00000
     29     -12.8960      2.00000
     30     -12.7626      2.00000
     31     -12.4340      2.00000
     32     -12.2733      2.00000
     33     -12.1535      2.00000
     34     -12.0782      2.00000
     35     -12.0359      2.00000
     36     -11.8885      2.00000
     37      -4.9008      2.00000
     38      -4.6564      2.00000
     39      -4.3575      2.00000
     40      -4.1294      2.00000
     41      -3.9971      2.00000
     42      -3.6335      2.00000
     43      -2.3805      2.00000
     44      -1.8921      2.00000
     45      -1.4348      2.00000
     46      -1.3382      2.00000
     47      -0.8063      2.00000
     48      -0.6953      2.00000
     49      -0.6163      2.00000
     50      -0.5250      2.00000
     51      -0.4335      2.00000
     52      -0.4293      2.00000
     53      -0.3836      2.00000
     54      -0.3229      2.00000
     55      -0.1130      2.00000
     56      -0.0378      2.00000
     57       0.0096      2.00000
     58       0.0609      2.00000
     59       0.0976      2.00000
     60       0.1496      2.00000
     61       0.1570      2.00000
     62       0.1905      2.00000
     63       0.2481      2.00000
     64       0.2504      2.00000
     65       0.2730      2.00000
     66       0.2957      2.00000
     67       0.3328      2.00000
     68       0.3882      2.00000
     69       0.4261      2.00000
     70       0.5033      2.00000
     71       0.5178      2.00000
     72       0.6199      2.00000
     73       2.0618      2.00000
     74       2.3178      2.00000
     75       2.4112      2.00000
     76       2.5450      2.00000
     77       2.7369      2.00000
     78       2.9128      2.00000
     79       4.4673      0.00000
     80       4.6271      0.00000
     81       4.6544      0.00000
     82       4.7276      0.00000
     83       4.7798      0.00000
     84       4.8040      0.00000
     85       4.8619      0.00000
     86       4.8972      0.00000
     87       4.9328      0.00000
     88       4.9611      0.00000
     89       5.0261      0.00000
     90       5.0537      0.00000
     91       5.0602      0.00000
     92       5.0821      0.00000
     93       5.1209      0.00000
     94       5.1575      0.00000
     95       5.2056      0.00000
     96       5.2148      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4844      2.00000
      2     -59.3780      2.00000
      3     -59.2874      2.00000
      4     -59.2506      2.00000
      5     -59.1952      2.00000
      6     -59.1070      2.00000
      7     -28.4005      2.00000
      8     -28.2982      2.00000
      9     -28.2069      2.00000
     10     -28.1637      2.00000
     11     -28.1425      2.00000
     12     -28.1150      2.00000
     13     -28.1024      2.00000
     14     -28.0393      2.00000
     15     -28.0241      2.00000
     16     -27.9990      2.00000
     17     -27.9480      2.00000
     18     -27.9090      2.00000
     19     -27.9078      2.00000
     20     -27.8690      2.00000
     21     -27.8562      2.00000
     22     -27.8159      2.00000
     23     -27.7686      2.00000
     24     -27.7284      2.00000
     25     -13.0896      2.00000
     26     -12.9619      2.00000
     27     -12.8665      2.00000
     28     -12.7653      2.00000
     29     -12.7463      2.00000
     30     -12.6150      2.00000
     31     -12.3417      2.00000
     32     -12.1849      2.00000
     33     -12.0689      2.00000
     34     -11.9943      2.00000
     35     -11.9541      2.00000
     36     -11.8095      2.00000
     37      -4.7141      2.00000
     38      -4.4752      2.00000
     39      -4.1847      2.00000
     40      -3.9463      2.00000
     41      -3.8308      2.00000
     42      -3.4668      2.00000
     43      -2.3950      2.00000
     44      -1.9248      2.00000
     45      -1.5060      2.00000
     46      -1.4260      2.00000
     47      -1.3126      2.00000
     48      -1.2278      2.00000
     49      -1.1384      2.00000
     50      -1.0598      2.00000
     51      -1.0426      2.00000
     52      -0.9584      2.00000
     53      -0.9349      2.00000
     54      -0.6929      2.00000
     55      -0.4702      2.00000
     56      -0.3719      2.00000
     57      -0.2733      2.00000
     58      -0.2207      2.00000
     59      -0.1823      2.00000
     60      -0.1435      2.00000
     61      -0.0931      2.00000
     62      -0.0556      2.00000
     63       0.0127      2.00000
     64       0.0392      2.00000
     65       0.1029      2.00000
     66       0.1300      2.00000
     67       0.1334      2.00000
     68       0.1991      2.00000
     69       0.2419      2.00000
     70       0.2581      2.00000
     71       0.2966      2.00000
     72       0.3836      2.00000
     73       2.1151      2.00000
     74       2.3252      2.00000
     75       2.4266      2.00000
     76       2.4778      2.00000
     77       2.6070      2.00000
     78       2.7525      2.00000
     79       4.1461      0.00000
     80       4.3353      0.00000
     81       4.3538      0.00000
     82       4.4617      0.00000
     83       4.5940      0.00000
     84       4.7594      0.00000
     85       4.7705      0.00000
     86       4.8588      0.00000
     87       4.9508      0.00000
     88       4.9985      0.00000
     89       5.0484      0.00000
     90       5.0518      0.00000
     91       5.0682      0.00000
     92       5.0949      0.00000
     93       5.1497      0.00000
     94       5.1772      0.00000
     95       5.2286      0.00000
     96       5.3172      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4829      2.00000
      2     -59.3765      2.00000
      3     -59.2859      2.00000
      4     -59.2491      2.00000
      5     -59.1938      2.00000
      6     -59.1055      2.00000
      7     -28.3903      2.00000
      8     -28.2879      2.00000
      9     -28.1966      2.00000
     10     -28.1808      2.00000
     11     -28.1535      2.00000
     12     -28.1117      2.00000
     13     -28.1048      2.00000
     14     -28.0778      2.00000
     15     -28.0139      2.00000
     16     -28.0084      2.00000
     17     -27.9865      2.00000
     18     -27.9474      2.00000
     19     -27.9171      2.00000
     20     -27.8947      2.00000
     21     -27.8783      2.00000
     22     -27.8253      2.00000
     23     -27.8071      2.00000
     24     -27.7377      2.00000
     25     -12.8748      2.00000
     26     -12.7490      2.00000
     27     -12.6546      2.00000
     28     -12.5551      2.00000
     29     -12.5339      2.00000
     30     -12.4067      2.00000
     31     -12.2098      2.00000
     32     -12.0594      2.00000
     33     -11.9491      2.00000
     34     -11.8753      2.00000
     35     -11.8381      2.00000
     36     -11.6981      2.00000
     37      -4.4545      2.00000
     38      -4.2247      2.00000
     39      -3.9497      2.00000
     40      -3.6939      2.00000
     41      -3.6096      2.00000
     42      -3.2497      2.00000
     43      -2.4506      2.00000
     44      -2.0751      2.00000
     45      -2.0304      2.00000
     46      -1.9300      2.00000
     47      -1.8612      2.00000
     48      -1.7828      2.00000
     49      -1.7650      2.00000
     50      -1.6897      2.00000
     51      -1.6545      2.00000
     52      -1.6131      2.00000
     53      -1.4210      2.00000
     54      -1.2439      2.00000
     55      -0.9766      2.00000
     56      -0.8291      2.00000
     57      -0.7233      2.00000
     58      -0.7064      2.00000
     59      -0.5993      2.00000
     60      -0.4371      2.00000
     61      -0.3038      2.00000
     62      -0.2168      2.00000
     63      -0.1726      2.00000
     64      -0.1087      2.00000
     65      -0.0744      2.00000
     66      -0.0330      2.00000
     67      -0.0193      2.00000
     68       0.0160      2.00000
     69       0.0770      2.00000
     70       0.0834      2.00000
     71       0.1426      2.00000
     72       0.2082      2.00000
     73       2.0984      2.00000
     74       2.2360      2.00000
     75       2.3308      2.00000
     76       2.3618      2.00000
     77       2.4266      2.00000
     78       2.5390      2.00000
     79       3.9050      0.00000
     80       4.1127      0.00000
     81       4.1806      0.00000
     82       4.2928      0.00000
     83       4.4991      0.00000
     84       4.7080      0.00000
     85       4.8438      0.00000
     86       4.9268      0.00000
     87       5.0200      0.00000
     88       5.0973      0.00000
     89       5.1292      0.00000
     90       5.1362      0.00000
     91       5.1519      0.00000
     92       5.2077      0.00000
     93       5.2428      0.00000
     94       5.2827      0.00000
     95       5.3657      0.00000
     96       5.4665      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4812      2.00000
      2     -59.3748      2.00000
      3     -59.2842      2.00000
      4     -59.2474      2.00000
      5     -59.1921      2.00000
      6     -59.1038      2.00000
      7     -28.3787      2.00000
      8     -28.2762      2.00000
      9     -28.2240      2.00000
     10     -28.1850      2.00000
     11     -28.1420      2.00000
     12     -28.1223      2.00000
     13     -28.1212      2.00000
     14     -28.0931      2.00000
     15     -28.0298      2.00000
     16     -28.0190      2.00000
     17     -28.0022      2.00000
     18     -27.9905      2.00000
     19     -27.9380      2.00000
     20     -27.9278      2.00000
     21     -27.8889      2.00000
     22     -27.8504      2.00000
     23     -27.8359      2.00000
     24     -27.7483      2.00000
     25     -12.6110      2.00000
     26     -12.4882      2.00000
     27     -12.3957      2.00000
     28     -12.2989      2.00000
     29     -12.2743      2.00000
     30     -12.1554      2.00000
     31     -12.0462      2.00000
     32     -11.9067      2.00000
     33     -11.8034      2.00000
     34     -11.7306      2.00000
     35     -11.6971      2.00000
     36     -11.5634      2.00000
     37      -4.1555      2.00000
     38      -3.9408      2.00000
     39      -3.6945      2.00000
     40      -3.4106      2.00000
     41      -3.3907      2.00000
     42      -3.0773      2.00000
     43      -2.7901      2.00000
     44      -2.6882      2.00000
     45      -2.6362      2.00000
     46      -2.5679      2.00000
     47      -2.4925      2.00000
     48      -2.4827      2.00000
     49      -2.3767      2.00000
     50      -2.2603      2.00000
     51      -2.1293      2.00000
     52      -2.1018      2.00000
     53      -2.0102      2.00000
     54      -1.8684      2.00000
     55      -1.3759      2.00000
     56      -1.1770      2.00000
     57      -1.0168      2.00000
     58      -1.0011      2.00000
     59      -0.8268      2.00000
     60      -0.6478      2.00000
     61      -0.5747      2.00000
     62      -0.4693      2.00000
     63      -0.3784      2.00000
     64      -0.3221      2.00000
     65      -0.2819      2.00000
     66      -0.2584      2.00000
     67      -0.1952      2.00000
     68      -0.1558      2.00000
     69      -0.0650      2.00000
     70       0.0030      2.00000
     71       0.0285      2.00000
     72       0.1359      2.00000
     73       1.9464      2.00000
     74       2.0419      2.00000
     75       2.1353      2.00000
     76       2.1986      2.00000
     77       2.2270      2.00000
     78       2.3311      2.00000
     79       3.8903      0.00000
     80       4.1066      0.00000
     81       4.2321      0.00000
     82       4.3146      0.00000
     83       4.5439      0.00000
     84       4.7702      0.00000
     85       4.9987      0.00000
     86       5.0893      0.00000
     87       5.1872      0.00000
     88       5.2503      0.00000
     89       5.2558      0.00000
     90       5.3359      0.00000
     91       5.3471      0.00000
     92       5.3603      0.00000
     93       5.4249      0.00000
     94       5.4634      0.00000
     95       5.5524      0.00000
     96       5.6522      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4795      2.00000
      2     -59.3732      2.00000
      3     -59.2825      2.00000
      4     -59.2457      2.00000
      5     -59.1904      2.00000
      6     -59.1022      2.00000
      7     -28.3671      2.00000
      8     -28.2668      2.00000
      9     -28.2645      2.00000
     10     -28.1733      2.00000
     11     -28.1641      2.00000
     12     -28.1329      2.00000
     13     -28.1304      2.00000
     14     -28.0814      2.00000
     15     -28.0727      2.00000
     16     -28.0332      2.00000
     17     -28.0296      2.00000
     18     -27.9905      2.00000
     19     -27.9809      2.00000
     20     -27.9383      2.00000
     21     -27.8995      2.00000
     22     -27.8933      2.00000
     23     -27.8465      2.00000
     24     -27.7589      2.00000
     25     -12.3203      2.00000
     26     -12.2022      2.00000
     27     -12.1125      2.00000
     28     -12.0205      2.00000
     29     -11.9906      2.00000
     30     -11.8979      2.00000
     31     -11.8531      2.00000
     32     -11.7409      2.00000
     33     -11.6456      2.00000
     34     -11.5741      2.00000
     35     -11.5448      2.00000
     36     -11.4191      2.00000
     37      -3.9247      2.00000
     38      -3.7508      2.00000
     39      -3.6300      2.00000
     40      -3.5325      2.00000
     41      -3.3606      2.00000
     42      -3.3518      2.00000
     43      -3.3253      2.00000
     44      -3.2139      2.00000
     45      -3.1284      2.00000
     46      -3.0052      2.00000
     47      -2.9944      2.00000
     48      -2.9338      2.00000
     49      -2.7274      2.00000
     50      -2.6503      2.00000
     51      -2.6465      2.00000
     52      -2.5966      2.00000
     53      -2.4978      2.00000
     54      -2.4010      2.00000
     55      -1.5721      2.00000
     56      -1.3321      2.00000
     57      -1.1305      2.00000
     58      -1.1201      2.00000
     59      -0.9912      2.00000
     60      -0.8306      2.00000
     61      -0.8166      2.00000
     62      -0.7063      2.00000
     63      -0.6056      2.00000
     64      -0.5793      2.00000
     65      -0.5020      2.00000
     66      -0.4035      2.00000
     67      -0.3856      2.00000
     68      -0.2658      2.00000
     69      -0.1712      2.00000
     70      -0.0951      2.00000
     71      -0.0717      2.00000
     72       0.0480      2.00000
     73       1.7602      2.00000
     74       1.8546      2.00000
     75       1.9479      2.00000
     76       2.0154      2.00000
     77       2.0394      2.00000
     78       2.1459      2.00000
     79       4.0973      0.00000
     80       4.3013      0.00000
     81       4.4655      0.00000
     82       4.4944      0.00000
     83       4.7009      0.00000
     84       4.9163      0.00000
     85       5.1427      0.00000
     86       5.3129      0.00000
     87       5.3933      0.00000
     88       5.4063      0.00000
     89       5.4824      0.00000
     90       5.5255      0.00000
     91       5.5870      0.00000
     92       5.6299      0.00000
     93       5.6757      0.00000
     94       5.6924      0.00000
     95       5.7809      0.00000
     96       5.8611      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4781      2.00000
      2     -59.3717      2.00000
      3     -59.2811      2.00000
      4     -59.2443      2.00000
      5     -59.1889      2.00000
      6     -59.1007      2.00000
      7     -28.3569      2.00000
      8     -28.3040      2.00000
      9     -28.2542      2.00000
     10     -28.2015      2.00000
     11     -28.1630      2.00000
     12     -28.1422      2.00000
     13     -28.1201      2.00000
     14     -28.1101      2.00000
     15     -28.0711      2.00000
     16     -28.0705      2.00000
     17     -28.0389      2.00000
     18     -28.0183      2.00000
     19     -27.9802      2.00000
     20     -27.9477      2.00000
     21     -27.9307      2.00000
     22     -27.9087      2.00000
     23     -27.8558      2.00000
     24     -27.7682      2.00000
     25     -12.0345      2.00000
     26     -11.9234      2.00000
     27     -11.8378      2.00000
     28     -11.7568      2.00000
     29     -11.7151      2.00000
     30     -11.6983      2.00000
     31     -11.6256      2.00000
     32     -11.5731      2.00000
     33     -11.4924      2.00000
     34     -11.4247      2.00000
     35     -11.3992      2.00000
     36     -11.2835      2.00000
     37      -4.2150      2.00000
     38      -4.1446      2.00000
     39      -4.0545      2.00000
     40      -3.9603      2.00000
     41      -3.8839      2.00000
     42      -3.8108      2.00000
     43      -3.5760      2.00000
     44      -3.5123      2.00000
     45      -3.4163      2.00000
     46      -3.3273      2.00000
     47      -3.1562      2.00000
     48      -3.1519      2.00000
     49      -3.0778      2.00000
     50      -2.9144      2.00000
     51      -2.7473      2.00000
     52      -2.7366      2.00000
     53      -2.5796      2.00000
     54      -2.3718      2.00000
     55      -1.6109      2.00000
     56      -1.3733      2.00000
     57      -1.2359      2.00000
     58      -1.1515      2.00000
     59      -1.1156      2.00000
     60      -1.0249      2.00000
     61      -0.9655      2.00000
     62      -0.8962      2.00000
     63      -0.7855      2.00000
     64      -0.7836      2.00000
     65      -0.6928      2.00000
     66      -0.5605      2.00000
     67      -0.4984      2.00000
     68      -0.3676      2.00000
     69      -0.2689      2.00000
     70      -0.1903      2.00000
     71      -0.1654      2.00000
     72      -0.0372      2.00000
     73       1.6381      2.00000
     74       1.7345      2.00000
     75       1.8276      2.00000
     76       1.8932      2.00000
     77       1.9190      2.00000
     78       2.0258      2.00000
     79       4.3982      0.00000
     80       4.5767      0.00000
     81       4.7321      0.00000
     82       4.7700      0.00000
     83       4.8887      0.00000
     84       5.0807      0.00000
     85       5.2357      0.00000
     86       5.4111      0.00000
     87       5.5170      0.00000
     88       5.5351      0.00000
     89       5.6451      0.00000
     90       5.7733      0.00000
     91       5.7846      0.00000
     92       5.8808      0.00000
     93       5.9623      0.00000
     94       6.0423      0.00000
     95       6.0518      0.00000
     96       6.1366      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4770      2.00000
      2     -59.3706      2.00000
      3     -59.2800      2.00000
      4     -59.2432      2.00000
      5     -59.1878      2.00000
      6     -59.0996      2.00000
      7     -28.3493      2.00000
      8     -28.3313      2.00000
      9     -28.2465      2.00000
     10     -28.2290      2.00000
     11     -28.1553      2.00000
     12     -28.1490      2.00000
     13     -28.1375      2.00000
     14     -28.1125      2.00000
     15     -28.0978      2.00000
     16     -28.0634      2.00000
     17     -28.0458      2.00000
     18     -28.0457      2.00000
     19     -27.9726      2.00000
     20     -27.9581      2.00000
     21     -27.9546      2.00000
     22     -27.9156      2.00000
     23     -27.8627      2.00000
     24     -27.7751      2.00000
     25     -11.7965      2.00000
     26     -11.6941      2.00000
     27     -11.6181      2.00000
     28     -11.5714      2.00000
     29     -11.5168      2.00000
     30     -11.4900      2.00000
     31     -11.4747      2.00000
     32     -11.4106      2.00000
     33     -11.3554      2.00000
     34     -11.3052      2.00000
     35     -11.2812      2.00000
     36     -11.1773      2.00000
     37      -4.6515      2.00000
     38      -4.5647      2.00000
     39      -4.4770      2.00000
     40      -4.3817      2.00000
     41      -4.3260      2.00000
     42      -4.2359      2.00000
     43      -3.8914      2.00000
     44      -3.8071      2.00000
     45      -3.7218      2.00000
     46      -3.6226      2.00000
     47      -3.5292      2.00000
     48      -3.4389      2.00000
     49      -2.9775      2.00000
     50      -2.8014      2.00000
     51      -2.6463      2.00000
     52      -2.5403      2.00000
     53      -2.4754      2.00000
     54      -2.2584      2.00000
     55      -1.5829      2.00000
     56      -1.3986      2.00000
     57      -1.3149      2.00000
     58      -1.2072      2.00000
     59      -1.1611      2.00000
     60      -1.1602      2.00000
     61      -1.0580      2.00000
     62      -1.0319      2.00000
     63      -0.9215      2.00000
     64      -0.9136      2.00000
     65      -0.8261      2.00000
     66      -0.6717      2.00000
     67      -0.5834      2.00000
     68      -0.4457      2.00000
     69      -0.3432      2.00000
     70      -0.2625      2.00000
     71      -0.2362      2.00000
     72      -0.1019      2.00000
     73       1.5925      2.00000
     74       1.6908      2.00000
     75       1.7839      2.00000
     76       1.8526      2.00000
     77       1.8759      2.00000
     78       1.9868      2.00000
     79       4.6025      0.00000
     80       4.7474      0.00000
     81       4.8655      0.00000
     82       4.9989      0.00000
     83       5.0001      0.00000
     84       5.2272      0.00000
     85       5.2845      0.00000
     86       5.4874      0.00000
     87       5.5940      0.00000
     88       5.5998      0.00000
     89       5.7100      0.00000
     90       5.8341      0.00000
     91       5.9938      0.00000
     92       6.0914      0.00000
     93       6.1557      0.00000
     94       6.2360      0.00000
     95       6.3344      0.00000
     96       6.3552      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3700      2.00000
      3     -59.2794      2.00000
      4     -59.2426      2.00000
      5     -59.1872      2.00000
      6     -59.0990      2.00000
      7     -28.3459      2.00000
      8     -28.3452      2.00000
      9     -28.2435      2.00000
     10     -28.2424      2.00000
     11     -28.1527      2.00000
     12     -28.1521      2.00000
     13     -28.1513      2.00000
     14     -28.1123      2.00000
     15     -28.1085      2.00000
     16     -28.0603      2.00000
     17     -28.0594      2.00000
     18     -28.0495      2.00000
     19     -27.9727      2.00000
     20     -27.9685      2.00000
     21     -27.9582      2.00000
     22     -27.9193      2.00000
     23     -27.8664      2.00000
     24     -27.7788      2.00000
     25     -11.6565      2.00000
     26     -11.5619      2.00000
     27     -11.5087      2.00000
     28     -11.4657      2.00000
     29     -11.4238      2.00000
     30     -11.3750      2.00000
     31     -11.3613      2.00000
     32     -11.3296      2.00000
     33     -11.2643      2.00000
     34     -11.2382      2.00000
     35     -11.2101      2.00000
     36     -11.1186      2.00000
     37      -4.8910      2.00000
     38      -4.8025      2.00000
     39      -4.7149      2.00000
     40      -4.6195      2.00000
     41      -4.5679      2.00000
     42      -4.4748      2.00000
     43      -4.0817      2.00000
     44      -3.9916      2.00000
     45      -3.9047      2.00000
     46      -3.8033      2.00000
     47      -3.7301      2.00000
     48      -3.6314      2.00000
     49      -2.8368      2.00000
     50      -2.6851      2.00000
     51      -2.5579      2.00000
     52      -2.4354      2.00000
     53      -2.4128      2.00000
     54      -2.2058      2.00000
     55      -1.5462      2.00000
     56      -1.4352      2.00000
     57      -1.3334      2.00000
     58      -1.2682      2.00000
     59      -1.2255      2.00000
     60      -1.1663      2.00000
     61      -1.1142      2.00000
     62      -1.0861      2.00000
     63      -0.9874      2.00000
     64      -0.9870      2.00000
     65      -0.8951      2.00000
     66      -0.7314      2.00000
     67      -0.6288      2.00000
     68      -0.4874      2.00000
     69      -0.3826      2.00000
     70      -0.3002      2.00000
     71      -0.2738      2.00000
     72      -0.1361      2.00000
     73       1.5935      2.00000
     74       1.6885      2.00000
     75       1.7817      2.00000
     76       1.8575      2.00000
     77       1.8738      2.00000
     78       1.9883      2.00000
     79       4.6116      0.00000
     80       4.7568      0.00000
     81       4.8781      0.00000
     82       5.0190      0.00000
     83       5.0697      0.00000
     84       5.3043      0.00000
     85       5.3170      0.00000
     86       5.5996      0.00000
     87       5.6248      0.00000
     88       5.6879      0.00000
     89       5.7825      0.00000
     90       5.9086      0.00000
     91       6.0050      0.00000
     92       6.1926      0.00000
     93       6.3027      0.00000
     94       6.3404      0.00000
     95       6.4179      0.00000
     96       6.4478      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4831      2.00000
      2     -59.3768      2.00000
      3     -59.2861      2.00000
      4     -59.2493      2.00000
      5     -59.1940      2.00000
      6     -59.1058      2.00000
      7     -28.3919      2.00000
      8     -28.2895      2.00000
      9     -28.1982      2.00000
     10     -28.1734      2.00000
     11     -28.1551      2.00000
     12     -28.1116      2.00000
     13     -28.1064      2.00000
     14     -28.0704      2.00000
     15     -28.0155      2.00000
     16     -28.0083      2.00000
     17     -27.9791      2.00000
     18     -27.9400      2.00000
     19     -27.9170      2.00000
     20     -27.8872      2.00000
     21     -27.8782      2.00000
     22     -27.8252      2.00000
     23     -27.7997      2.00000
     24     -27.7376      2.00000
     25     -12.9094      2.00000
     26     -12.7833      2.00000
     27     -12.6887      2.00000
     28     -12.5889      2.00000
     29     -12.5681      2.00000
     30     -12.4401      2.00000
     31     -12.2310      2.00000
     32     -12.0795      2.00000
     33     -11.9683      2.00000
     34     -11.8944      2.00000
     35     -11.8566      2.00000
     36     -11.7158      2.00000
     37      -4.4945      2.00000
     38      -4.2629      2.00000
     39      -3.9847      2.00000
     40      -3.7320      2.00000
     41      -3.6412      2.00000
     42      -3.2790      2.00000
     43      -2.4262      2.00000
     44      -2.0005      2.00000
     45      -1.8982      2.00000
     46      -1.8024      2.00000
     47      -1.7283      2.00000
     48      -1.6464      2.00000
     49      -1.6282      2.00000
     50      -1.6170      2.00000
     51      -1.5279      2.00000
     52      -1.5060      2.00000
     53      -1.2676      2.00000
     54      -1.0860      2.00000
     55      -0.9490      2.00000
     56      -0.8366      2.00000
     57      -0.7319      2.00000
     58      -0.7117      2.00000
     59      -0.6316      2.00000
     60      -0.5324      2.00000
     61      -0.2700      2.00000
     62      -0.2106      2.00000
     63      -0.1776      2.00000
     64      -0.1000      2.00000
     65      -0.0790      2.00000
     66      -0.0064      2.00000
     67       0.0143      2.00000
     68       0.0163      2.00000
     69       0.0291      2.00000
     70       0.0961      2.00000
     71       0.1378      2.00000
     72       0.1870      2.00000
     73       2.1506      2.00000
     74       2.3004      2.00000
     75       2.3980      2.00000
     76       2.4192      2.00000
     77       2.4958      2.00000
     78       2.6114      2.00000
     79       3.8962      0.00000
     80       4.1004      0.00000
     81       4.1624      0.00000
     82       4.2672      0.00000
     83       4.4487      0.00000
     84       4.6362      0.00000
     85       4.8174      0.00000
     86       4.8973      0.00000
     87       4.9842      0.00000
     88       5.0669      0.00000
     89       5.0957      0.00000
     90       5.1109      0.00000
     91       5.1646      0.00000
     92       5.1689      0.00000
     93       5.2248      0.00000
     94       5.2529      0.00000
     95       5.3436      0.00000
     96       5.4419      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4816      2.00000
      2     -59.3752      2.00000
      3     -59.2846      2.00000
      4     -59.2478      2.00000
      5     -59.1925      2.00000
      6     -59.1042      2.00000
      7     -28.3814      2.00000
      8     -28.2789      2.00000
      9     -28.2107      2.00000
     10     -28.1876      2.00000
     11     -28.1446      2.00000
     12     -28.1236      2.00000
     13     -28.1078      2.00000
     14     -28.0957      2.00000
     15     -28.0203      2.00000
     16     -28.0164      2.00000
     17     -28.0049      2.00000
     18     -27.9772      2.00000
     19     -27.9290      2.00000
     20     -27.9246      2.00000
     21     -27.8901      2.00000
     22     -27.8372      2.00000
     23     -27.8370      2.00000
     24     -27.7496      2.00000
     25     -12.6736      2.00000
     26     -12.5499      2.00000
     27     -12.4569      2.00000
     28     -12.3594      2.00000
     29     -12.3357      2.00000
     30     -12.2143      2.00000
     31     -12.0851      2.00000
     32     -11.9425      2.00000
     33     -11.8375      2.00000
     34     -11.7645      2.00000
     35     -11.7300      2.00000
     36     -11.5946      2.00000
     37      -4.2172      2.00000
     38      -3.9972      2.00000
     39      -3.7398      2.00000
     40      -3.4629      2.00000
     41      -3.4176      2.00000
     42      -3.0696      2.00000
     43      -2.5698      2.00000
     44      -2.4984      2.00000
     45      -2.4632      2.00000
     46      -2.3728      2.00000
     47      -2.2773      2.00000
     48      -2.2676      2.00000
     49      -2.1639      2.00000
     50      -2.1026      2.00000
     51      -1.8946      2.00000
     52      -1.8943      2.00000
     53      -1.7779      2.00000
     54      -1.6264      2.00000
     55      -1.3971      2.00000
     56      -1.2426      2.00000
     57      -1.1230      2.00000
     58      -1.1187      2.00000
     59      -0.9940      2.00000
     60      -0.8231      2.00000
     61      -0.4915      2.00000
     62      -0.4614      2.00000
     63      -0.3843      2.00000
     64      -0.3177      2.00000
     65      -0.2858      2.00000
     66      -0.2320      2.00000
     67      -0.2181      2.00000
     68      -0.1896      2.00000
     69      -0.1586      2.00000
     70      -0.1153      2.00000
     71      -0.0458      2.00000
     72       0.0059      2.00000
     73       2.1157      2.00000
     74       2.2055      2.00000
     75       2.2991      2.00000
     76       2.3623      2.00000
     77       2.3904      2.00000
     78       2.4896      2.00000
     79       3.7453      0.00000
     80       3.9651      0.00000
     81       4.0859      0.00000
     82       4.1738      0.00000
     83       4.3959      0.00000
     84       4.6080      0.00000
     85       4.9366      0.00000
     86       5.0444      0.00000
     87       5.1239      0.00000
     88       5.1950      0.00000
     89       5.2055      0.00000
     90       5.2921      0.00000
     91       5.2956      0.00000
     92       5.3545      0.00000
     93       5.3822      0.00000
     94       5.4596      0.00000
     95       5.5508      0.00000
     96       5.6435      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4800      2.00000
      2     -59.3736      2.00000
      3     -59.2830      2.00000
      4     -59.2462      2.00000
      5     -59.1908      2.00000
      6     -59.1026      2.00000
      7     -28.3701      2.00000
      8     -28.2675      2.00000
      9     -28.2496      2.00000
     10     -28.1763      2.00000
     11     -28.1469      2.00000
     12     -28.1364      2.00000
     13     -28.1333      2.00000
     14     -28.0844      2.00000
     15     -28.0555      2.00000
     16     -28.0331      2.00000
     17     -28.0161      2.00000
     18     -27.9936      2.00000
     19     -27.9637      2.00000
     20     -27.9419      2.00000
     21     -27.9030      2.00000
     22     -27.8761      2.00000
     23     -27.8500      2.00000
     24     -27.7624      2.00000
     25     -12.4003      2.00000
     26     -12.2806      2.00000
     27     -12.1900      2.00000
     28     -12.0964      2.00000
     29     -12.0682      2.00000
     30     -11.9637      2.00000
     31     -11.9094      2.00000
     32     -11.7854      2.00000
     33     -11.6877      2.00000
     34     -11.6159      2.00000
     35     -11.5853      2.00000
     36     -11.4572      2.00000
     37      -3.9358      2.00000
     38      -3.7357      2.00000
     39      -3.5210      2.00000
     40      -3.3085      2.00000
     41      -3.2113      2.00000
     42      -3.1619      2.00000
     43      -3.1121      2.00000
     44      -3.0264      2.00000
     45      -2.9284      2.00000
     46      -2.8683      2.00000
     47      -2.8591      2.00000
     48      -2.7809      2.00000
     49      -2.6089      2.00000
     50      -2.4959      2.00000
     51      -2.4068      2.00000
     52      -2.3775      2.00000
     53      -2.3058      2.00000
     54      -2.1869      2.00000
     55      -1.6860      2.00000
     56      -1.4889      2.00000
     57      -1.3307      2.00000
     58      -1.3128      2.00000
     59      -1.1900      2.00000
     60      -1.0257      2.00000
     61      -0.7550      2.00000
     62      -0.6971      2.00000
     63      -0.6233      2.00000
     64      -0.5485      2.00000
     65      -0.5114      2.00000
     66      -0.4776      2.00000
     67      -0.4425      2.00000
     68      -0.4045      2.00000
     69      -0.3717      2.00000
     70      -0.3276      2.00000
     71      -0.2588      2.00000
     72      -0.1766      2.00000
     73       2.0007      2.00000
     74       2.0916      2.00000
     75       2.1844      2.00000
     76       2.2577      2.00000
     77       2.2762      2.00000
     78       2.3832      2.00000
     79       3.8099      0.00000
     80       4.0304      0.00000
     81       4.2014      0.00000
     82       4.2506      0.00000
     83       4.4888      0.00000
     84       4.7229      0.00000
     85       5.0750      0.00000
     86       5.2312      0.00000
     87       5.3319      0.00000
     88       5.3347      0.00000
     89       5.4286      0.00000
     90       5.4866      0.00000
     91       5.5463      0.00000
     92       5.6441      0.00000
     93       5.6585      0.00000
     94       5.7393      0.00000
     95       5.8229      0.00000
     96       5.9068      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4784      2.00000
      2     -59.3721      2.00000
      3     -59.2814      2.00000
      4     -59.2446      2.00000
      5     -59.1893      2.00000
      6     -59.1011      2.00000
      7     -28.3595      2.00000
      8     -28.2859      2.00000
      9     -28.2568      2.00000
     10     -28.1833      2.00000
     11     -28.1657      2.00000
     12     -28.1485      2.00000
     13     -28.1228      2.00000
     14     -28.0919      2.00000
     15     -28.0738      2.00000
     16     -28.0524      2.00000
     17     -28.0453      2.00000
     18     -28.0002      2.00000
     19     -27.9829      2.00000
     20     -27.9540      2.00000
     21     -27.9151      2.00000
     22     -27.9125      2.00000
     23     -27.8622      2.00000
     24     -27.7746      2.00000
     25     -12.1158      2.00000
     26     -12.0022      2.00000
     27     -11.9151      2.00000
     28     -11.8292      2.00000
     29     -11.7926      2.00000
     30     -11.7521      2.00000
     31     -11.6879      2.00000
     32     -11.6213      2.00000
     33     -11.5339      2.00000
     34     -11.4648      2.00000
     35     -11.4380      2.00000
     36     -11.3190      2.00000
     37      -3.9265      2.00000
     38      -3.8577      2.00000
     39      -3.7709      2.00000
     40      -3.6749      2.00000
     41      -3.5677      2.00000
     42      -3.5214      2.00000
     43      -3.4432      2.00000
     44      -3.3547      2.00000
     45      -3.2507      2.00000
     46      -3.1608      2.00000
     47      -3.1073      2.00000
     48      -2.9094      2.00000
     49      -2.8976      2.00000
     50      -2.8192      2.00000
     51      -2.8029      2.00000
     52      -2.6997      2.00000
     53      -2.5797      2.00000
     54      -2.4158      2.00000
     55      -1.7872      2.00000
     56      -1.5802      2.00000
     57      -1.4463      2.00000
     58      -1.3853      2.00000
     59      -1.3256      2.00000
     60      -1.1734      2.00000
     61      -0.9914      2.00000
     62      -0.9137      2.00000
     63      -0.8413      2.00000
     64      -0.7625      2.00000
     65      -0.7159      2.00000
     66      -0.6901      2.00000
     67      -0.6491      2.00000
     68      -0.6004      2.00000
     69      -0.5751      2.00000
     70      -0.5242      2.00000
     71      -0.4577      2.00000
     72      -0.3532      2.00000
     73       1.9065      2.00000
     74       1.9997      2.00000
     75       2.0928      2.00000
     76       2.1624      2.00000
     77       2.1844      2.00000
     78       2.2913      2.00000
     79       4.0774      0.00000
     80       4.2810      0.00000
     81       4.4827      0.00000
     82       4.4859      0.00000
     83       4.7077      0.00000
     84       4.9468      0.00000
     85       5.2069      0.00000
     86       5.3817      0.00000
     87       5.4738      0.00000
     88       5.4896      0.00000
     89       5.5920      0.00000
     90       5.7235      0.00000
     91       5.8352      0.00000
     92       5.9315      0.00000
     93       6.0322      0.00000
     94       6.0688      0.00000
     95       6.1247      0.00000
     96       6.2280      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4772      2.00000
      2     -59.3708      2.00000
      3     -59.2802      2.00000
      4     -59.2434      2.00000
      5     -59.1881      2.00000
      6     -59.0998      2.00000
      7     -28.3509      2.00000
      8     -28.3152      2.00000
      9     -28.2481      2.00000
     10     -28.2127      2.00000
     11     -28.1584      2.00000
     12     -28.1570      2.00000
     13     -28.1213      2.00000
     14     -28.1142      2.00000
     15     -28.0816      2.00000
     16     -28.0651      2.00000
     17     -28.0553      2.00000
     18     -28.0295      2.00000
     19     -27.9742      2.00000
     20     -27.9640      2.00000
     21     -27.9419      2.00000
     22     -27.9250      2.00000
     23     -27.8721      2.00000
     24     -27.7846      2.00000
     25     -11.8567      2.00000
     26     -11.7511      2.00000
     27     -11.6709      2.00000
     28     -11.6132      2.00000
     29     -11.5631      2.00000
     30     -11.5454      2.00000
     31     -11.5075      2.00000
     32     -11.4479      2.00000
     33     -11.3891      2.00000
     34     -11.3317      2.00000
     35     -11.3071      2.00000
     36     -11.1995      2.00000
     37      -4.3719      2.00000
     38      -4.2938      2.00000
     39      -4.2047      2.00000
     40      -4.1107      2.00000
     41      -4.0484      2.00000
     42      -3.9655      2.00000
     43      -3.7007      2.00000
     44      -3.6268      2.00000
     45      -3.5434      2.00000
     46      -3.4479      2.00000
     47      -3.3296      2.00000
     48      -3.2590      2.00000
     49      -3.0272      2.00000
     50      -2.8414      2.00000
     51      -2.6804      2.00000
     52      -2.5909      2.00000
     53      -2.5072      2.00000
     54      -2.2897      2.00000
     55      -1.7866      2.00000
     56      -1.6251      2.00000
     57      -1.5247      2.00000
     58      -1.4152      2.00000
     59      -1.4146      2.00000
     60      -1.2717      2.00000
     61      -1.1788      2.00000
     62      -1.0875      2.00000
     63      -1.0077      2.00000
     64      -0.9311      2.00000
     65      -0.8730      2.00000
     66      -0.8530      2.00000
     67      -0.8163      2.00000
     68      -0.7503      2.00000
     69      -0.7348      2.00000
     70      -0.6851      2.00000
     71      -0.6121      2.00000
     72      -0.5054      2.00000
     73       1.8670      2.00000
     74       1.9646      2.00000
     75       2.0578      2.00000
     76       2.1243      2.00000
     77       2.1494      2.00000
     78       2.2583      2.00000
     79       4.4435      0.00000
     80       4.6234      0.00000
     81       4.7924      0.00000
     82       4.8586      0.00000
     83       4.9792      0.00000
     84       5.1834      0.00000
     85       5.3423      0.00000
     86       5.4764      0.00000
     87       5.5809      0.00000
     88       5.6101      0.00000
     89       5.6879      0.00000
     90       5.8457      0.00000
     91       5.9187      0.00000
     92       6.0380      0.00000
     93       6.1379      0.00000
     94       6.1693      0.00000
     95       6.2320      0.00000
     96       6.3747      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3700      2.00000
      3     -59.2794      2.00000
      4     -59.2426      2.00000
      5     -59.1872      2.00000
      6     -59.0990      2.00000
      7     -28.3453      2.00000
      8     -28.3340      2.00000
      9     -28.2425      2.00000
     10     -28.2317      2.00000
     11     -28.1649      2.00000
     12     -28.1513      2.00000
     13     -28.1402      2.00000
     14     -28.1085      2.00000
     15     -28.1005      2.00000
     16     -28.0617      2.00000
     17     -28.0594      2.00000
     18     -28.0484      2.00000
     19     -27.9704      2.00000
     20     -27.9685      2.00000
     21     -27.9608      2.00000
     22     -27.9314      2.00000
     23     -27.8786      2.00000
     24     -27.7910      2.00000
     25     -11.6684      2.00000
     26     -11.5717      2.00000
     27     -11.5147      2.00000
     28     -11.4721      2.00000
     29     -11.4266      2.00000
     30     -11.3814      2.00000
     31     -11.3702      2.00000
     32     -11.3318      2.00000
     33     -11.2672      2.00000
     34     -11.2391      2.00000
     35     -11.2107      2.00000
     36     -11.1179      2.00000
     37      -4.6969      2.00000
     38      -4.6104      2.00000
     39      -4.5225      2.00000
     40      -4.4276      2.00000
     41      -4.3736      2.00000
     42      -4.2828      2.00000
     43      -3.9593      2.00000
     44      -3.8759      2.00000
     45      -3.7908      2.00000
     46      -3.6912      2.00000
     47      -3.6121      2.00000
     48      -3.5215      2.00000
     49      -2.8550      2.00000
     50      -2.6987      2.00000
     51      -2.5656      2.00000
     52      -2.4402      2.00000
     53      -2.4140      2.00000
     54      -2.2047      2.00000
     55      -1.7575      2.00000
     56      -1.6645      2.00000
     57      -1.5633      2.00000
     58      -1.4634      2.00000
     59      -1.4249      2.00000
     60      -1.3258      2.00000
     61      -1.3016      2.00000
     62      -1.2036      2.00000
     63      -1.1044      2.00000
     64      -1.0477      2.00000
     65      -0.9590      2.00000
     66      -0.9556      2.00000
     67      -0.9310      2.00000
     68      -0.8416      2.00000
     69      -0.8323      2.00000
     70      -0.7894      2.00000
     71      -0.7032      2.00000
     72      -0.6169      2.00000
     73       1.8706      2.00000
     74       1.9739      2.00000
     75       2.0673      2.00000
     76       2.1369      2.00000
     77       2.1600      2.00000
     78       2.2762      2.00000
     79       4.7488      0.00000
     80       4.8958      0.00000
     81       5.0254      0.00000
     82       5.1751      0.00000
     83       5.1888      0.00000
     84       5.3418      0.00000
     85       5.4757      0.00000
     86       5.5439      0.00000
     87       5.6336      0.00000
     88       5.7293      0.00000
     89       5.7433      0.00000
     90       5.8827      0.00000
     91       5.9077      0.00000
     92       6.0372      0.00000
     93       6.1462      0.00000
     94       6.1736      0.00000
     95       6.2384      0.00000
     96       6.2548      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4761      2.00000
      2     -59.3697      2.00000
      3     -59.2791      2.00000
      4     -59.2423      2.00000
      5     -59.1870      2.00000
      6     -59.0987      2.00000
      7     -28.3433      2.00000
      8     -28.3406      2.00000
      9     -28.2405      2.00000
     10     -28.2383      2.00000
     11     -28.1671      2.00000
     12     -28.1493      2.00000
     13     -28.1468      2.00000
     14     -28.1071      2.00000
     15     -28.1066      2.00000
     16     -28.0640      2.00000
     17     -28.0574      2.00000
     18     -28.0550      2.00000
     19     -27.9727      2.00000
     20     -27.9674      2.00000
     21     -27.9666      2.00000
     22     -27.9337      2.00000
     23     -27.8808      2.00000
     24     -27.7933      2.00000
     25     -11.5977      2.00000
     26     -11.5060      2.00000
     27     -11.4667      2.00000
     28     -11.4172      2.00000
     29     -11.3855      2.00000
     30     -11.3255      2.00000
     31     -11.3063      2.00000
     32     -11.2922      2.00000
     33     -11.2237      2.00000
     34     -11.2057      2.00000
     35     -11.1716      2.00000
     36     -11.0884      2.00000
     37      -4.8118      2.00000
     38      -4.7239      2.00000
     39      -4.6361      2.00000
     40      -4.5411      2.00000
     41      -4.4887      2.00000
     42      -4.3964      2.00000
     43      -4.0536      2.00000
     44      -3.9674      2.00000
     45      -3.8813      2.00000
     46      -3.7808      2.00000
     47      -3.7102      2.00000
     48      -3.6154      2.00000
     49      -2.7817      2.00000
     50      -2.6383      2.00000
     51      -2.5186      2.00000
     52      -2.3890      2.00000
     53      -2.3815      2.00000
     54      -2.1787      2.00000
     55      -1.7443      2.00000
     56      -1.6765      2.00000
     57      -1.5757      2.00000
     58      -1.4772      2.00000
     59      -1.4270      2.00000
     60      -1.3475      2.00000
     61      -1.3405      2.00000
     62      -1.2471      2.00000
     63      -1.1306      2.00000
     64      -1.0941      2.00000
     65      -0.9922      2.00000
     66      -0.9908      2.00000
     67      -0.9617      2.00000
     68      -0.8795      2.00000
     69      -0.8643      2.00000
     70      -0.8210      2.00000
     71      -0.7295      2.00000
     72      -0.6624      2.00000
     73       1.8805      2.00000
     74       1.9849      2.00000
     75       2.0785      2.00000
     76       2.1514      2.00000
     77       2.1718      2.00000
     78       2.2915      2.00000
     79       4.8365      0.00000
     80       4.9658      0.00000
     81       5.0866      0.00000
     82       5.2394      0.00000
     83       5.3125      0.00000
     84       5.4246      0.00000
     85       5.5429      0.00000
     86       5.5897      0.00000
     87       5.6640      0.00000
     88       5.7699      0.00000
     89       5.8275      0.00000
     90       5.8633      0.00000
     91       5.9555      0.00000
     92       6.0825      0.00000
     93       6.1211      0.00000
     94       6.2034      0.00000
     95       6.2608      0.00000
     96       6.3389      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4801      2.00000
      2     -59.3738      2.00000
      3     -59.2831      2.00000
      4     -59.2463      2.00000
      5     -59.1910      2.00000
      6     -59.1028      2.00000
      7     -28.3712      2.00000
      8     -28.2686      2.00000
      9     -28.2425      2.00000
     10     -28.1774      2.00000
     11     -28.1398      2.00000
     12     -28.1387      2.00000
     13     -28.1344      2.00000
     14     -28.0855      2.00000
     15     -28.0484      2.00000
     16     -28.0355      2.00000
     17     -28.0090      2.00000
     18     -27.9946      2.00000
     19     -27.9566      2.00000
     20     -27.9442      2.00000
     21     -27.9053      2.00000
     22     -27.8690      2.00000
     23     -27.8524      2.00000
     24     -27.7648      2.00000
     25     -12.4277      2.00000
     26     -12.3075      2.00000
     27     -12.2166      2.00000
     28     -12.1225      2.00000
     29     -12.0948      2.00000
     30     -11.9874      2.00000
     31     -11.9276      2.00000
     32     -11.8006      2.00000
     33     -11.7021      2.00000
     34     -11.6302      2.00000
     35     -11.5991      2.00000
     36     -11.4702      2.00000
     37      -3.9474      2.00000
     38      -3.7416      2.00000
     39      -3.5114      2.00000
     40      -3.2265      2.00000
     41      -3.1937      2.00000
     42      -3.0839      2.00000
     43      -2.9952      2.00000
     44      -2.9156      2.00000
     45      -2.8442      2.00000
     46      -2.7934      2.00000
     47      -2.7853      2.00000
     48      -2.6757      2.00000
     49      -2.5846      2.00000
     50      -2.3750      2.00000
     51      -2.2973      2.00000
     52      -2.2395      2.00000
     53      -2.1869      2.00000
     54      -2.0659      2.00000
     55      -1.7597      2.00000
     56      -1.5852      2.00000
     57      -1.4458      2.00000
     58      -1.4311      2.00000
     59      -1.3073      2.00000
     60      -1.1445      2.00000
     61      -0.8199      2.00000
     62      -0.7321      2.00000
     63      -0.6891      2.00000
     64      -0.6362      2.00000
     65      -0.5414      2.00000
     66      -0.5266      2.00000
     67      -0.5070      2.00000
     68      -0.4394      2.00000
     69      -0.4227      2.00000
     70      -0.3872      2.00000
     71      -0.3102      2.00000
     72      -0.1580      2.00000
     73       2.1079      2.00000
     74       2.1994      2.00000
     75       2.2915      2.00000
     76       2.3679      2.00000
     77       2.3837      2.00000
     78       2.4921      2.00000
     79       3.6740      0.00000
     80       3.9040      0.00000
     81       4.0820      0.00000
     82       4.1390      0.00000
     83       4.3913      0.00000
     84       4.6330      0.00000
     85       5.0437      0.00000
     86       5.1920      0.00000
     87       5.2940      0.00000
     88       5.3024      0.00000
     89       5.3927      0.00000
     90       5.4685      0.00000
     91       5.5036      0.00000
     92       5.6359      0.00000
     93       5.6671      0.00000
     94       5.7563      0.00000
     95       5.8344      0.00000
     96       5.9255      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4786      2.00000
      2     -59.3723      2.00000
      3     -59.2816      2.00000
      4     -59.2448      2.00000
      5     -59.1895      2.00000
      6     -59.1013      2.00000
      7     -28.3609      2.00000
      8     -28.2732      2.00000
      9     -28.2583      2.00000
     10     -28.1706      2.00000
     11     -28.1671      2.00000
     12     -28.1550      2.00000
     13     -28.1242      2.00000
     14     -28.0792      2.00000
     15     -28.0752      2.00000
     16     -28.0518      2.00000
     17     -28.0397      2.00000
     18     -27.9874      2.00000
     19     -27.9843      2.00000
     20     -27.9605      2.00000
     21     -27.9216      2.00000
     22     -27.8998      2.00000
     23     -27.8687      2.00000
     24     -27.7811      2.00000
     25     -12.1588      2.00000
     26     -12.0438      2.00000
     27     -11.9560      2.00000
     28     -11.8684      2.00000
     29     -11.8336      2.00000
     30     -11.7801      2.00000
     31     -11.7222      2.00000
     32     -11.6452      2.00000
     33     -11.5555      2.00000
     34     -11.4859      2.00000
     35     -11.4582      2.00000
     36     -11.3376      2.00000
     37      -3.7790      2.00000
     38      -3.6207      2.00000
     39      -3.5673      2.00000
     40      -3.4566      2.00000
     41      -3.3632      2.00000
     42      -3.3201      2.00000
     43      -3.3095      2.00000
     44      -3.2504      2.00000
     45      -3.1571      2.00000
     46      -3.0576      2.00000
     47      -2.9966      2.00000
     48      -2.8913      2.00000
     49      -2.7720      2.00000
     50      -2.6886      2.00000
     51      -2.6612      2.00000
     52      -2.6369      2.00000
     53      -2.5309      2.00000
     54      -2.4198      2.00000
     55      -1.9531      2.00000
     56      -1.7699      2.00000
     57      -1.6405      2.00000
     58      -1.5995      2.00000
     59      -1.5216      2.00000
     60      -1.3734      2.00000
     61      -1.1875      2.00000
     62      -1.0913      2.00000
     63      -0.9989      2.00000
     64      -0.9061      2.00000
     65      -0.8942      2.00000
     66      -0.8702      2.00000
     67      -0.7586      2.00000
     68      -0.7347      2.00000
     69      -0.6367      2.00000
     70      -0.6151      2.00000
     71      -0.5033      2.00000
     72      -0.3406      2.00000
     73       2.0941      2.00000
     74       2.1918      2.00000
     75       2.2842      2.00000
     76       2.3578      2.00000
     77       2.3771      2.00000
     78       2.4882      2.00000
     79       3.8109      0.00000
     80       4.0342      0.00000
     81       4.2596      0.00000
     82       4.2695      0.00000
     83       4.5351      0.00000
     84       4.8079      0.00000
     85       5.1341      0.00000
     86       5.2970      0.00000
     87       5.3905      0.00000
     88       5.3937      0.00000
     89       5.4847      0.00000
     90       5.6049      0.00000
     91       5.8900      0.00000
     92       6.0311      0.00000
     93       6.0934      0.00000
     94       6.1200      0.00000
     95       6.2063      0.00000
     96       6.2732      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4773      2.00000
      2     -59.3710      2.00000
      3     -59.2803      2.00000
      4     -59.2436      2.00000
      5     -59.1882      2.00000
      6     -59.1000      2.00000
      7     -28.3519      2.00000
      8     -28.2992      2.00000
      9     -28.2492      2.00000
     10     -28.1967      2.00000
     11     -28.1699      2.00000
     12     -28.1580      2.00000
     13     -28.1152      2.00000
     14     -28.1053      2.00000
     15     -28.0668      2.00000
     16     -28.0661      2.00000
     17     -28.0657      2.00000
     18     -28.0135      2.00000
     19     -27.9755      2.00000
     20     -27.9753      2.00000
     21     -27.9365      2.00000
     22     -27.9259      2.00000
     23     -27.8836      2.00000
     24     -27.7961      2.00000
     25     -11.8970      2.00000
     26     -11.7894      2.00000
     27     -11.7073      2.00000
     28     -11.6420      2.00000
     29     -11.5934      2.00000
     30     -11.5826      2.00000
     31     -11.5292      2.00000
     32     -11.4736      2.00000
     33     -11.4096      2.00000
     34     -11.3489      2.00000
     35     -11.3237      2.00000
     36     -11.2138      2.00000
     37      -4.0715      2.00000
     38      -4.0114      2.00000
     39      -3.9182      2.00000
     40      -3.8262      2.00000
     41      -3.7545      2.00000
     42      -3.6859      2.00000
     43      -3.5145      2.00000
     44      -3.4478      2.00000
     45      -3.3625      2.00000
     46      -3.2786      2.00000
     47      -3.1187      2.00000
     48      -3.1185      2.00000
     49      -3.0223      2.00000
     50      -2.8502      2.00000
     51      -2.7032      2.00000
     52      -2.6409      2.00000
     53      -2.5511      2.00000
     54      -2.3563      2.00000
     55      -2.0087      2.00000
     56      -1.8617      2.00000
     57      -1.7638      2.00000
     58      -1.6878      2.00000
     59      -1.6607      2.00000
     60      -1.5267      2.00000
     61      -1.5053      2.00000
     62      -1.3980      2.00000
     63      -1.3018      2.00000
     64      -1.1946      2.00000
     65      -1.1788      2.00000
     66      -1.0783      2.00000
     67      -1.0542      2.00000
     68      -0.9129      2.00000
     69      -0.8037      2.00000
     70      -0.7943      2.00000
     71      -0.6812      2.00000
     72      -0.5205      2.00000
     73       2.1101      2.00000
     74       2.2044      2.00000
     75       2.2975      2.00000
     76       2.3646      2.00000
     77       2.3891      2.00000
     78       2.4950      2.00000
     79       4.1458      0.00000
     80       4.3449      0.00000
     81       4.5500      0.00000
     82       4.6046      0.00000
     83       4.7917      0.00000
     84       5.0538      0.00000
     85       5.2117      0.00000
     86       5.3348      0.00000
     87       5.4361      0.00000
     88       5.4588      0.00000
     89       5.5328      0.00000
     90       5.6796      0.00000
     91       6.1510      0.00000
     92       6.2793      0.00000
     93       6.3570      0.00000
     94       6.4511      0.00000
     95       6.5003      0.00000
     96       6.5227      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3700      2.00000
      3     -59.2794      2.00000
      4     -59.2426      2.00000
      5     -59.1872      2.00000
      6     -59.0990      2.00000
      7     -28.3453      2.00000
      8     -28.3182      2.00000
      9     -28.2425      2.00000
     10     -28.2157      2.00000
     11     -28.1812      2.00000
     12     -28.1513      2.00000
     13     -28.1243      2.00000
     14     -28.1085      2.00000
     15     -28.0846      2.00000
     16     -28.0781      2.00000
     17     -28.0594      2.00000
     18     -28.0325      2.00000
     19     -27.9868      2.00000
     20     -27.9686      2.00000
     21     -27.9478      2.00000
     22     -27.9449      2.00000
     23     -27.8950      2.00000
     24     -27.8074      2.00000
     25     -11.6815      2.00000
     26     -11.5827      2.00000
     27     -11.5219      2.00000
     28     -11.4796      2.00000
     29     -11.4298      2.00000
     30     -11.3884      2.00000
     31     -11.3801      2.00000
     32     -11.3342      2.00000
     33     -11.2704      2.00000
     34     -11.2401      2.00000
     35     -11.2115      2.00000
     36     -11.1171      2.00000
     37      -4.4170      2.00000
     38      -4.3388      2.00000
     39      -4.2497      2.00000
     40      -4.1563      2.00000
     41      -4.0979      2.00000
     42      -4.0140      2.00000
     43      -3.7852      2.00000
     44      -3.7142      2.00000
     45      -3.6325      2.00000
     46      -3.5354      2.00000
     47      -3.4457      2.00000
     48      -3.3722      2.00000
     49      -2.8819      2.00000
     50      -2.7263      2.00000
     51      -2.5945      2.00000
     52      -2.4541      2.00000
     53      -2.4477      2.00000
     54      -2.2520      2.00000
     55      -2.0258      2.00000
     56      -1.9359      2.00000
     57      -1.8421      2.00000
     58      -1.7504      2.00000
     59      -1.7332      2.00000
     60      -1.7275      2.00000
     61      -1.6317      2.00000
     62      -1.5982      2.00000
     63      -1.4933      2.00000
     64      -1.3932      2.00000
     65      -1.3831      2.00000
     66      -1.2483      2.00000
     67      -1.2074      2.00000
     68      -1.0445      2.00000
     69      -0.9293      2.00000
     70      -0.9248      2.00000
     71      -0.8215      2.00000
     72      -0.6719      2.00000
     73       2.1504      2.00000
     74       2.2526      2.00000
     75       2.3458      2.00000
     76       2.4112      2.00000
     77       2.4378      2.00000
     78       2.5500      2.00000
     79       4.5817      0.00000
     80       4.7428      0.00000
     81       4.8962      0.00000
     82       5.0477      0.00000
     83       5.0606      0.00000
     84       5.1597      0.00000
     85       5.3156      0.00000
     86       5.4251      0.00000
     87       5.4775      0.00000
     88       5.4964      0.00000
     89       5.5668      0.00000
     90       5.7317      0.00000
     91       6.0122      0.00000
     92       6.1594      0.00000
     93       6.2909      0.00000
     94       6.4298      0.00000
     95       6.5257      0.00000
     96       6.5560      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4759      2.00000
      2     -59.3695      2.00000
      3     -59.2789      2.00000
      4     -59.2421      2.00000
      5     -59.1867      2.00000
      6     -59.0985      2.00000
      7     -28.3417      2.00000
      8     -28.3281      2.00000
      9     -28.2389      2.00000
     10     -28.2257      2.00000
     11     -28.1873      2.00000
     12     -28.1477      2.00000
     13     -28.1342      2.00000
     14     -28.1050      2.00000
     15     -28.0945      2.00000
     16     -28.0842      2.00000
     17     -28.0558      2.00000
     18     -28.0425      2.00000
     19     -27.9929      2.00000
     20     -27.9650      2.00000
     21     -27.9549      2.00000
     22     -27.9538      2.00000
     23     -27.9011      2.00000
     24     -27.8135      2.00000
     25     -11.5556      2.00000
     26     -11.4654      2.00000
     27     -11.4351      2.00000
     28     -11.3830      2.00000
     29     -11.3527      2.00000
     30     -11.2902      2.00000
     31     -11.2656      2.00000
     32     -11.2602      2.00000
     33     -11.1933      2.00000
     34     -11.1794      2.00000
     35     -11.1385      2.00000
     36     -11.0630      2.00000
     37      -4.6095      2.00000
     38      -4.5235      2.00000
     39      -4.4356      2.00000
     40      -4.3413      2.00000
     41      -4.2863      2.00000
     42      -4.1969      2.00000
     43      -3.9513      2.00000
     44      -3.8753      2.00000
     45      -3.7906      2.00000
     46      -3.6920      2.00000
     47      -3.6212      2.00000
     48      -3.5359      2.00000
     49      -2.7615      2.00000
     50      -2.6228      2.00000
     51      -2.5078      2.00000
     52      -2.3788      2.00000
     53      -2.3584      2.00000
     54      -2.1884      2.00000
     55      -2.0559      2.00000
     56      -1.9766      2.00000
     57      -1.9089      2.00000
     58      -1.8386      2.00000
     59      -1.7788      2.00000
     60      -1.7522      2.00000
     61      -1.7293      2.00000
     62      -1.6550      2.00000
     63      -1.5661      2.00000
     64      -1.4992      2.00000
     65      -1.4661      2.00000
     66      -1.3339      2.00000
     67      -1.2815      2.00000
     68      -1.1138      2.00000
     69      -1.0022      2.00000
     70      -0.9885      2.00000
     71      -0.8975      2.00000
     72      -0.7654      2.00000
     73       2.1897      2.00000
     74       2.3001      2.00000
     75       2.3944      2.00000
     76       2.4631      2.00000
     77       2.4886      2.00000
     78       2.6108      2.00000
     79       4.8951      0.00000
     80       5.0334      0.00000
     81       5.1351      0.00000
     82       5.2130      0.00000
     83       5.2716      0.00000
     84       5.3791      0.00000
     85       5.4552      0.00000
     86       5.4883      0.00000
     87       5.5139      0.00000
     88       5.5809      0.00000
     89       5.6273      0.00000
     90       5.7955      0.00000
     91       5.9984      0.00000
     92       6.0985      0.00000
     93       6.1922      0.00000
     94       6.2721      0.00000
     95       6.3711      0.00000
     96       6.3936      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4774      2.00000
      2     -59.3710      2.00000
      3     -59.2804      2.00000
      4     -59.2436      2.00000
      5     -59.1883      2.00000
      6     -59.1000      2.00000
      7     -28.3523      2.00000
      8     -28.2921      2.00000
      9     -28.2496      2.00000
     10     -28.1896      2.00000
     11     -28.1754      2.00000
     12     -28.1584      2.00000
     13     -28.1156      2.00000
     14     -28.0982      2.00000
     15     -28.0723      2.00000
     16     -28.0665      2.00000
     17     -28.0586      2.00000
     18     -28.0064      2.00000
     19     -27.9810      2.00000
     20     -27.9757      2.00000
     21     -27.9419      2.00000
     22     -27.9188      2.00000
     23     -27.8891      2.00000
     24     -27.8016      2.00000
     25     -11.9112      2.00000
     26     -11.8029      2.00000
     27     -11.7202      2.00000
     28     -11.6525      2.00000
     29     -11.6037      2.00000
     30     -11.5957      2.00000
     31     -11.5370      2.00000
     32     -11.4826      2.00000
     33     -11.4164      2.00000
     34     -11.3549      2.00000
     35     -11.3294      2.00000
     36     -11.2187      2.00000
     37      -3.9256      2.00000
     38      -3.8710      2.00000
     39      -3.7797      2.00000
     40      -3.6870      2.00000
     41      -3.6101      2.00000
     42      -3.5541      2.00000
     43      -3.4373      2.00000
     44      -3.3591      2.00000
     45      -3.2723      2.00000
     46      -3.2162      2.00000
     47      -3.1035      2.00000
     48      -3.0138      2.00000
     49      -2.9732      2.00000
     50      -2.8358      2.00000
     51      -2.7142      2.00000
     52      -2.6704      2.00000
     53      -2.5828      2.00000
     54      -2.4250      2.00000
     55      -2.0918      2.00000
     56      -1.9611      2.00000
     57      -1.8726      2.00000
     58      -1.8187      2.00000
     59      -1.7724      2.00000
     60      -1.6716      2.00000
     61      -1.6453      2.00000
     62      -1.5726      2.00000
     63      -1.4832      2.00000
     64      -1.3846      2.00000
     65      -1.3671      2.00000
     66      -1.2543      2.00000
     67      -1.0680      2.00000
     68      -0.9041      2.00000
     69      -0.7855      2.00000
     70      -0.7850      2.00000
     71      -0.6677      2.00000
     72      -0.5075      2.00000
     73       2.2101      2.00000
     74       2.3048      2.00000
     75       2.3978      2.00000
     76       2.4651      2.00000
     77       2.4898      2.00000
     78       2.5951      2.00000
     79       4.0013      0.00000
     80       4.2103      0.00000
     81       4.4326      0.00000
     82       4.4838      0.00000
     83       4.6951      0.00000
     84       4.9820      0.00000
     85       5.1340      0.00000
     86       5.2587      0.00000
     87       5.3652      0.00000
     88       5.3872      0.00000
     89       5.4599      0.00000
     90       5.5966      0.00000
     91       6.3250      0.00000
     92       6.3917      0.00000
     93       6.4753      0.00000
     94       6.5603      0.00000
     95       6.5776      0.00000
     96       6.6787      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4764      2.00000
      2     -59.3700      2.00000
      3     -59.2794      2.00000
      4     -59.2426      2.00000
      5     -59.1872      2.00000
      6     -59.0990      2.00000
      7     -28.3453      2.00000
      8     -28.3053      2.00000
      9     -28.2425      2.00000
     10     -28.2028      2.00000
     11     -28.1943      2.00000
     12     -28.1513      2.00000
     13     -28.1114      2.00000
     14     -28.1085      2.00000
     15     -28.0912      2.00000
     16     -28.0717      2.00000
     17     -28.0594      2.00000
     18     -28.0196      2.00000
     19     -27.9999      2.00000
     20     -27.9686      2.00000
     21     -27.9608      2.00000
     22     -27.9320      2.00000
     23     -27.9081      2.00000
     24     -27.8205      2.00000
     25     -11.6898      2.00000
     26     -11.5897      2.00000
     27     -11.5267      2.00000
     28     -11.4844      2.00000
     29     -11.4321      2.00000
     30     -11.3926      2.00000
     31     -11.3866      2.00000
     32     -11.3357      2.00000
     33     -11.2725      2.00000
     34     -11.2408      2.00000
     35     -11.2120      2.00000
     36     -11.1165      2.00000
     37      -4.1640      2.00000
     38      -4.1042      2.00000
     39      -4.0124      2.00000
     40      -3.9205      2.00000
     41      -3.8572      2.00000
     42      -3.7872      2.00000
     43      -3.6334      2.00000
     44      -3.5740      2.00000
     45      -3.4999      2.00000
     46      -3.4054      2.00000
     47      -3.3035      2.00000
     48      -3.2574      2.00000
     49      -2.9196      2.00000
     50      -2.7709      2.00000
     51      -2.6511      2.00000
     52      -2.5403      2.00000
     53      -2.4824      2.00000
     54      -2.4083      2.00000
     55      -2.1679      2.00000
     56      -2.1207      2.00000
     57      -2.0476      2.00000
     58      -2.0117      2.00000
     59      -1.9616      2.00000
     60      -1.9580      2.00000
     61      -1.9254      2.00000
     62      -1.8596      2.00000
     63      -1.8218      2.00000
     64      -1.7709      2.00000
     65      -1.7456      2.00000
     66      -1.6387      2.00000
     67      -1.1925      2.00000
     68      -1.0378      2.00000
     69      -0.9246      2.00000
     70      -0.9050      2.00000
     71      -0.8143      2.00000
     72      -0.6643      2.00000
     73       2.3449      2.00000
     74       2.4384      2.00000
     75       2.5314      2.00000
     76       2.5945      2.00000
     77       2.6225      2.00000
     78       2.7248      2.00000
     79       4.3639      0.00000
     80       4.5311      0.00000
     81       4.6969      0.00000
     82       4.8479      0.00000
     83       4.8880      0.00000
     84       5.0024      0.00000
     85       5.1634      0.00000
     86       5.2269      0.00000
     87       5.3223      0.00000
     88       5.3303      0.00000
     89       5.4429      0.00000
     90       5.5953      0.00000
     91       6.3438      0.00000
     92       6.4665      0.00000
     93       6.5405      0.00000
     94       6.6429      0.00000
     95       6.6957      0.00000
     96       6.7261      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4757      2.00000
      2     -59.3694      2.00000
      3     -59.2787      2.00000
      4     -59.2419      2.00000
      5     -59.1866      2.00000
      6     -59.0984      2.00000
      7     -28.3407      2.00000
      8     -28.3127      2.00000
      9     -28.2379      2.00000
     10     -28.2103      2.00000
     11     -28.2078      2.00000
     12     -28.1467      2.00000
     13     -28.1188      2.00000
     14     -28.1048      2.00000
     15     -28.1040      2.00000
     16     -28.0792      2.00000
     17     -28.0548      2.00000
     18     -28.0271      2.00000
     19     -28.0134      2.00000
     20     -27.9743      2.00000
     21     -27.9639      2.00000
     22     -27.9394      2.00000
     23     -27.9216      2.00000
     24     -27.8340      2.00000
     25     -11.5315      2.00000
     26     -11.4416      2.00000
     27     -11.4154      2.00000
     28     -11.3628      2.00000
     29     -11.3312      2.00000
     30     -11.2694      2.00000
     31     -11.2412      2.00000
     32     -11.2391      2.00000
     33     -11.1743      2.00000
     34     -11.1622      2.00000
     35     -11.1165      2.00000
     36     -11.0461      2.00000
     37      -4.3384      2.00000
     38      -4.2610      2.00000
     39      -4.1731      2.00000
     40      -4.0805      2.00000
     41      -4.0201      2.00000
     42      -3.9410      2.00000
     43      -3.8113      2.00000
     44      -3.7556      2.00000
     45      -3.6709      2.00000
     46      -3.5749      2.00000
     47      -3.5028      2.00000
     48      -3.4343      2.00000
     49      -2.8025      2.00000
     50      -2.6798      2.00000
     51      -2.5886      2.00000
     52      -2.5066      2.00000
     53      -2.3912      2.00000
     54      -2.3775      2.00000
     55      -2.3749      2.00000
     56      -2.2877      2.00000
     57      -2.2235      2.00000
     58      -2.1672      2.00000
     59      -2.1128      2.00000
     60      -2.0511      2.00000
     61      -2.0405      2.00000
     62      -2.0159      2.00000
     63      -1.9804      2.00000
     64      -1.9372      2.00000
     65      -1.8731      2.00000
     66      -1.8074      2.00000
     67      -1.2701      2.00000
     68      -1.1226      2.00000
     69      -1.0187      2.00000
     70      -0.9816      2.00000
     71      -0.9169      2.00000
     72      -0.7818      2.00000
     73       2.4655      2.00000
     74       2.5717      2.00000
     75       2.6650      2.00000
     76       2.7302      2.00000
     77       2.7576      2.00000
     78       2.8731      2.00000
     79       4.7408      0.00000
     80       4.8349      0.00000
     81       4.9242      0.00000
     82       4.9657      0.00000
     83       5.0445      0.00000
     84       5.1771      0.00000
     85       5.2673      0.00000
     86       5.2747      0.00000
     87       5.3080      0.00000
     88       5.3974      0.00000
     89       5.4772      0.00000
     90       5.6152      0.00000
     91       6.0612      0.00000
     92       6.1519      0.00000
     93       6.2721      0.00000
     94       6.3815      0.00000
     95       6.4017      0.00000
     96       6.5087      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4755      2.00000
      2     -59.3691      2.00000
      3     -59.2785      2.00000
      4     -59.2417      2.00000
      5     -59.1864      2.00000
      6     -59.0981      2.00000
      7     -28.3391      2.00000
      8     -28.3150      2.00000
      9     -28.2362      2.00000
     10     -28.2127      2.00000
     11     -28.2126      2.00000
     12     -28.1451      2.00000
     13     -28.1212      2.00000
     14     -28.1097      2.00000
     15     -28.1024      2.00000
     16     -28.0815      2.00000
     17     -28.0532      2.00000
     18     -28.0294      2.00000
     19     -28.0184      2.00000
     20     -27.9792      2.00000
     21     -27.9623      2.00000
     22     -27.9418      2.00000
     23     -27.9266      2.00000
     24     -27.8390      2.00000
     25     -11.4722      2.00000
     26     -11.3921      2.00000
     27     -11.3742      2.00000
     28     -11.3312      2.00000
     29     -11.2827      2.00000
     30     -11.2363      2.00000
     31     -11.1916      2.00000
     32     -11.1889      2.00000
     33     -11.1443      2.00000
     34     -11.1340      2.00000
     35     -11.0801      2.00000
     36     -11.0192      2.00000
     37      -4.4020      2.00000
     38      -4.3173      2.00000
     39      -4.2303      2.00000
     40      -4.1372      2.00000
     41      -4.0775      2.00000
     42      -3.9946      2.00000
     43      -3.8784      2.00000
     44      -3.8207      2.00000
     45      -3.7336      2.00000
     46      -3.6373      2.00000
     47      -3.5737      2.00000
     48      -3.4989      2.00000
     49      -2.7766      2.00000
     50      -2.6280      2.00000
     51      -2.5709      2.00000
     52      -2.5124      2.00000
     53      -2.4749      2.00000
     54      -2.3900      2.00000
     55      -2.3528      2.00000
     56      -2.3308      2.00000
     57      -2.3086      2.00000
     58      -2.2180      2.00000
     59      -2.1927      2.00000
     60      -2.0862      2.00000
     61      -2.0740      2.00000
     62      -2.0645      2.00000
     63      -1.9934      2.00000
     64      -1.9696      2.00000
     65      -1.8922      2.00000
     66      -1.8362      2.00000
     67      -1.2973      2.00000
     68      -1.1506      2.00000
     69      -1.0523      2.00000
     70      -1.0080      2.00000
     71      -0.9531      2.00000
     72      -0.8276      2.00000
     73       2.5193      2.00000
     74       2.6309      2.00000
     75       2.7256      2.00000
     76       2.7938      2.00000
     77       2.8199      2.00000
     78       2.9438      2.00000
     79       4.7808      0.00000
     80       4.8903      0.00000
     81       4.9665      0.00000
     82       5.0679      0.00000
     83       5.2476      0.00000
     84       5.2800      0.00000
     85       5.2988      0.00000
     86       5.3578      0.00000
     87       5.4506      0.00000
     88       5.5222      0.00000
     89       5.5678      0.00000
     90       5.6358      0.00000
     91       5.8472      0.00000
     92       5.9063      0.00000
     93       6.0613      0.00000
     94       6.1545      0.00000
     95       6.2378      0.00000
     96       6.3188      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4757      2.00000
      2     -59.3693      2.00000
      3     -59.2787      2.00000
      4     -59.2419      2.00000
      5     -59.1865      2.00000
      6     -59.0983      2.00000
      7     -28.3403      2.00000
      8     -28.3046      2.00000
      9     -28.2375      2.00000
     10     -28.2177      2.00000
     11     -28.2021      2.00000
     12     -28.1463      2.00000
     13     -28.1147      2.00000
     14     -28.1107      2.00000
     15     -28.1036      2.00000
     16     -28.0710      2.00000
     17     -28.0544      2.00000
     18     -28.0233      2.00000
     19     -28.0189      2.00000
     20     -27.9842      2.00000
     21     -27.9636      2.00000
     22     -27.9315      2.00000
     23     -27.9313      2.00000
     24     -27.8439      2.00000
     25     -11.5237      2.00000
     26     -11.4338      2.00000
     27     -11.4087      2.00000
     28     -11.3560      2.00000
     29     -11.3239      2.00000
     30     -11.2625      2.00000
     31     -11.2332      2.00000
     32     -11.2319      2.00000
     33     -11.1678      2.00000
     34     -11.1562      2.00000
     35     -11.1088      2.00000
     36     -11.0402      2.00000
     37      -4.1781      2.00000
     38      -4.1146      2.00000
     39      -4.0275      2.00000
     40      -3.9348      2.00000
     41      -3.8696      2.00000
     42      -3.8042      2.00000
     43      -3.7318      2.00000
     44      -3.6923      2.00000
     45      -3.6089      2.00000
     46      -3.5128      2.00000
     47      -3.4413      2.00000
     48      -3.3868      2.00000
     49      -2.8741      2.00000
     50      -2.7895      2.00000
     51      -2.6854      2.00000
     52      -2.6609      2.00000
     53      -2.5559      2.00000
     54      -2.5236      2.00000
     55      -2.4586      2.00000
     56      -2.4025      2.00000
     57      -2.3573      2.00000
     58      -2.2951      2.00000
     59      -2.2227      2.00000
     60      -2.1762      2.00000
     61      -2.1640      2.00000
     62      -2.1624      2.00000
     63      -2.0946      2.00000
     64      -2.0244      2.00000
     65      -1.9859      2.00000
     66      -1.9512      2.00000
     67      -1.2585      2.00000
     68      -1.1237      2.00000
     69      -1.0213      2.00000
     70      -0.9781      2.00000
     71      -0.9217      2.00000
     72      -0.7871      2.00000
     73       2.5910      2.00000
     74       2.6905      2.00000
     75       2.7826      2.00000
     76       2.8462      2.00000
     77       2.8743      2.00000
     78       2.9805      2.00000
     79       4.6563      0.00000
     80       4.7136      0.00000
     81       4.8266      0.00000
     82       4.8493      0.00000
     83       4.9406      0.00000
     84       5.0683      0.00000
     85       5.1362      0.00000
     86       5.1870      0.00000
     87       5.2014      0.00000
     88       5.2786      0.00000
     89       5.3571      0.00000
     90       5.5103      0.00000
     91       6.1099      0.00000
     92       6.2667      0.00000
     93       6.3807      0.00000
     94       6.3928      0.00000
     95       6.4720      0.00000
     96       6.5412      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4753      2.00000
      2     -59.3689      2.00000
      3     -59.2783      2.00000
      4     -59.2415      2.00000
      5     -59.1862      2.00000
      6     -59.0979      2.00000
      7     -28.3377      2.00000
      8     -28.3007      2.00000
      9     -28.2348      2.00000
     10     -28.2336      2.00000
     11     -28.1983      2.00000
     12     -28.1437      2.00000
     13     -28.1306      2.00000
     14     -28.1068      2.00000
     15     -28.1010      2.00000
     16     -28.0672      2.00000
     17     -28.0518      2.00000
     18     -28.0393      2.00000
     19     -28.0151      2.00000
     20     -28.0001      2.00000
     21     -27.9609      2.00000
     22     -27.9475      2.00000
     23     -27.9274      2.00000
     24     -27.8599      2.00000
     25     -11.4278      2.00000
     26     -11.3585      2.00000
     27     -11.3383      2.00000
     28     -11.3050      2.00000
     29     -11.2435      2.00000
     30     -11.2100      2.00000
     31     -11.1524      2.00000
     32     -11.1486      2.00000
     33     -11.1187      2.00000
     34     -11.1094      2.00000
     35     -11.0499      2.00000
     36     -10.9938      2.00000
     37      -4.1523      2.00000
     38      -4.0795      2.00000
     39      -3.9975      2.00000
     40      -3.9063      2.00000
     41      -3.8320      2.00000
     42      -3.7859      2.00000
     43      -3.7729      2.00000
     44      -3.7543      2.00000
     45      -3.6605      2.00000
     46      -3.5644      2.00000
     47      -3.5165      2.00000
     48      -3.4558      2.00000
     49      -3.0028      2.00000
     50      -2.9713      2.00000
     51      -2.8873      2.00000
     52      -2.7984      2.00000
     53      -2.7014      2.00000
     54      -2.6755      2.00000
     55      -2.6653      2.00000
     56      -2.5987      2.00000
     57      -2.4969      2.00000
     58      -2.4279      2.00000
     59      -2.3813      2.00000
     60      -2.2675      2.00000
     61      -2.2051      2.00000
     62      -2.1958      2.00000
     63      -2.1567      2.00000
     64      -2.1017      2.00000
     65      -2.0178      2.00000
     66      -1.9596      2.00000
     67      -1.2856      2.00000
     68      -1.1672      2.00000
     69      -1.0748      2.00000
     70      -1.0158      2.00000
     71      -0.9807      2.00000
     72      -0.8622      2.00000
     73       2.7771      2.00000
     74       2.8822      2.00000
     75       2.9750      2.00000
     76       3.0434      2.00000
     77       3.0675      2.00000
     78       3.1841      2.00000
     79       4.6763      0.00000
     80       4.7313      0.00000
     81       4.8100      0.00000
     82       4.9050      0.00000
     83       5.0654      0.00000
     84       5.1004      0.00000
     85       5.1101      0.00000
     86       5.1469      0.00000
     87       5.2443      0.00000
     88       5.2837      0.00000
     89       5.3710      0.00000
     90       5.3967      0.00000
     91       5.7892      0.00000
     92       5.9968      0.00000
     93       6.0805      0.00000
     94       6.2493      0.00000
     95       6.2931      0.00000
     96       6.3443      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4751      2.00000
      2     -59.3688      2.00000
      3     -59.2781      2.00000
      4     -59.2414      2.00000
      5     -59.1860      2.00000
      6     -59.0978      2.00000
      7     -28.3366      2.00000
      8     -28.2918      2.00000
      9     -28.2473      2.00000
     10     -28.2338      2.00000
     11     -28.1894      2.00000
     12     -28.1443      2.00000
     13     -28.1426      2.00000
     14     -28.0999      2.00000
     15     -28.0979      2.00000
     16     -28.0582      2.00000
     17     -28.0530      2.00000
     18     -28.0507      2.00000
     19     -28.0138      2.00000
     20     -28.0062      2.00000
     21     -27.9612      2.00000
     22     -27.9599      2.00000
     23     -27.9186      2.00000
     24     -27.8736      2.00000
     25     -11.3894      2.00000
     26     -11.3336      2.00000
     27     -11.3133      2.00000
     28     -11.2799      2.00000
     29     -11.2162      2.00000
     30     -11.1857      2.00000
     31     -11.1248      2.00000
     32     -11.1163      2.00000
     33     -11.0951      2.00000
     34     -11.0906      2.00000
     35     -11.0302      2.00000
     36     -10.9726      2.00000
     37      -3.9836      2.00000
     38      -3.9714      2.00000
     39      -3.8810      2.00000
     40      -3.7873      2.00000
     41      -3.7435      2.00000
     42      -3.7247      2.00000
     43      -3.6814      2.00000
     44      -3.6681      2.00000
     45      -3.6263      2.00000
     46      -3.5152      2.00000
     47      -3.5122      2.00000
     48      -3.4667      2.00000
     49      -3.2280      2.00000
     50      -3.2176      2.00000
     51      -3.1309      2.00000
     52      -3.0287      2.00000
     53      -2.9414      2.00000
     54      -2.9120      2.00000
     55      -2.7877      2.00000
     56      -2.6845      2.00000
     57      -2.5943      2.00000
     58      -2.5133      2.00000
     59      -2.3927      2.00000
     60      -2.3531      2.00000
     61      -2.2330      2.00000
     62      -2.2083      2.00000
     63      -2.1935      2.00000
     64      -2.1205      2.00000
     65      -2.0318      2.00000
     66      -1.9668      2.00000
     67      -1.2839      2.00000
     68      -1.1842      2.00000
     69      -1.0944      2.00000
     70      -1.0269      2.00000
     71      -1.0027      2.00000
     72      -0.8932      2.00000
     73       2.9347      2.00000
     74       3.0324      2.00000
     75       3.1245      2.00000
     76       3.1964      2.00000
     77       3.2155      2.00000
     78       3.3296      2.00000
     79       4.6112      0.00000
     80       4.6805      0.00000
     81       4.7649      0.00000
     82       4.8599      0.00000
     83       4.9253      0.00000
     84       5.0281      0.00000
     85       5.0389      0.00000
     86       5.0957      0.00000
     87       5.1339      0.00000
     88       5.1664      0.00000
     89       5.2064      0.00000
     90       5.3015      0.00000
     91       5.8966      0.00000
     92       6.0138      0.00000
     93       6.0414      0.00000
     94       6.1913      0.00000
     95       6.2525      0.00000
     96       6.3850      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
 65.814  69.436  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.436  73.262  -0.000   0.086   0.000  -0.000   0.115   0.000
 -0.000  -0.000  17.006   0.000  -0.000  22.664   0.000  -0.000
  0.081   0.086   0.000  17.006  -0.000   0.000  22.664  -0.000
  0.000   0.000  -0.000  -0.000  17.006  -0.000  -0.000  22.664
 -0.000  -0.000  22.664   0.000  -0.000  30.215   0.000  -0.000
  0.109   0.115   0.000  22.664  -0.000   0.000  30.215  -0.000
  0.000   0.000  -0.000  -0.000  22.664  -0.000  -0.000  30.215
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
  0.000   0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
 -0.000  -0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.728  -5.036  -0.000  -3.015   0.000   0.000   0.857  -0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.036   5.251   0.000   2.910   0.000  -0.000  -0.942   0.000   0.000   0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.933   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.015   2.910   0.000   4.246  -0.000   0.000  -1.267   0.000  -0.000  -0.000   0.139  -0.000  -0.000
  0.000   0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145  -0.000  -0.000   0.487   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.857  -0.942   0.000  -1.267   0.000   0.000   0.489   0.000   0.000   0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.487   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000   0.000   0.171  -0.000   0.000  -0.045  -0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000   0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.438
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.601   9.646
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.606   9.651
   17        2.070   5.975   1.605   9.650
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.074  10.535 111.167
 
    CHARGE:  cpu time    0.6166: real time    0.6177
    FORLOC:  cpu time    0.0119: real time    0.0119
    FORNL :  cpu time    6.3121: real time    6.3232
    STRESS:  cpu time   17.0684: real time   17.0987
    FORCOR:  cpu time    0.0828: real time    0.0829
    FORHAR:  cpu time    0.0259: real time    0.0259
    MIXING:  cpu time    0.0047: real time    0.0047
    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)   -5.10854

 E6    (eV) :    -2.0062
 E8    (eV) :    -3.1024
 % E8        : 60.73
    FORVDW:  cpu time    0.0586: real time    0.0591

  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  216457.05597216457.05597************    -0.00000     0.00000    -0.00000
  Hartree219109.88362219109.88362************     0.00000    -0.00000     0.00000
  E(xc)    -663.64957  -663.64957  -665.31535    -0.00000     0.00000    -0.00000
  Local  ************************438536.62778    -0.00013     0.00000    -0.00000
  n-local  1360.39291  1369.26849  1381.58745   -25.96565     0.19874    -0.02341
  augment  -408.20169  -408.20153  -408.96896     0.00014    -0.00000     0.00000
  Kinetic  2334.33857  2385.00412  2319.79854   -73.44095    -0.57014    -1.94899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65175    -4.65175    -4.24706    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.17467    42.17467    45.85932     0.00000     0.00000    -0.00000
  in kB      75.78774    75.78774    82.40903     0.00000     0.00000    -0.00000
  external pressure =       77.99 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
 -----------------------------------------------------------------------------------------------
   0.877E-07 -.413E-07 0.390E+04   0.757E-07 -.422E-07 -.391E+04   0.104E-16 0.710E-17 0.810E+00   0.956E-08 -.552E-08 -.475E-01
   0.110E-06 -.206E-07 0.259E+04   0.794E-07 -.443E-07 -.258E+04   -.278E-16 -.236E-18 -.117E+01   0.715E-08 -.413E-08 0.398E-01
   -.738E-06 0.395E-06 0.240E+04   -.151E-06 0.889E-07 -.240E+04   0.651E-18 0.196E-17 0.110E+01   0.787E-08 -.454E-08 -.420E-01
   -.746E-06 0.436E-06 0.108E+04   -.154E-06 0.904E-07 -.107E+04   0.694E-17 -.141E-16 -.113E+01   0.843E-08 -.487E-08 0.426E-01
   0.907E-06 -.593E-06 0.893E+03   0.818E-07 -.458E-07 -.896E+03   -.542E-18 0.185E-17 0.108E+01   0.810E-08 -.468E-08 -.439E-01
   0.893E-06 -.539E-06 -.426E+03   0.795E-07 -.443E-07 0.429E+03   0.000E+00 -.233E-18 -.115E+01   0.848E-08 -.490E-08 0.428E-01
   0.692E-07 -.114E-06 -.609E+03   0.737E-07 -.411E-07 0.607E+03   0.163E-17 0.559E-19 0.108E+01   0.853E-08 -.492E-08 -.466E-01
   0.100E-06 -.808E-07 -.193E+04   0.792E-07 -.442E-07 0.193E+04   -.278E-16 -.230E-18 -.114E+01   0.861E-08 -.497E-08 0.430E-01
   -.766E-06 0.383E-06 -.211E+04   -.151E-06 0.886E-07 0.211E+04   0.217E-18 0.152E-17 0.108E+01   0.839E-08 -.485E-08 -.462E-01
   -.724E-06 0.419E-06 -.343E+04   -.148E-06 0.872E-07 0.343E+04   0.208E-16 -.148E-18 -.730E+00   0.125E-07 -.719E-08 0.565E-01
   0.951E-06 -.537E-06 -.518E+03   0.765E-07 -.426E-07 0.516E+03   0.347E-17 -.137E-16 0.760E+00   0.117E-07 -.673E-08 -.517E-01
   0.972E-06 -.498E-06 -.183E+04   0.757E-07 -.422E-07 0.184E+04   0.139E-16 -.161E-18 -.792E+00   0.124E-07 -.713E-08 0.509E-01
   -.284E-05 0.160E-05 0.557E+04   -.152E-06 0.849E-07 -.557E+04   -.347E-17 -.139E-16 0.293E-02   -.125E-07 0.720E-08 -.129E-01
   0.285E-05 -.167E-05 0.298E+04   0.297E-06 -.175E-06 -.298E+04   0.347E-17 -.630E-20 -.311E-01   -.110E-07 0.635E-08 0.629E-03
   -.590E-07 0.174E-07 0.401E+03   -.153E-06 0.852E-07 -.401E+03   0.139E-16 0.139E-16 -.255E-01   -.116E-07 0.672E-08 0.282E-03
   -.285E-05 0.164E-05 -.218E+04   -.153E-06 0.855E-07 0.218E+04   -.347E-17 0.139E-16 -.281E-01   -.856E-08 0.494E-08 -.159E-02
   0.290E-05 -.165E-05 -.475E+04   0.297E-06 -.174E-06 0.475E+04   0.104E-16 0.693E-17 -.338E-01   -.686E-08 0.396E-08 0.154E-01
   -.377E-07 0.330E-07 -.202E+04   -.152E-06 0.849E-07 0.202E+04   -.104E-16 0.136E-20 0.671E-02   -.153E-07 0.881E-08 -.114E-02
 -----------------------------------------------------------------------------------------------
   0.109E-05 -.828E-06 0.305E+00   0.730E-13 -.272E-12 0.000E+00   0.124E-16 0.444E-17 -.310E+00   0.458E-07 -.264E-07 -.165E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.944209
      0.00000      0.00000      8.78745        -0.000000      0.000000      1.750419
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.720260
      1.76964      1.02170     15.67418         0.000000      0.000000      1.749544
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.741681
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.736210
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.743729
      0.00000      0.00000     29.50328         0.000000      0.000000      1.745311
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.766392
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.017317
     -0.00000      2.04340     53.66285        -0.000000     -0.000000     -2.027389
     -0.00000      2.04340     57.32253        -0.000000      0.000000      1.978151
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.042363
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001193
      0.00000      0.00000     20.76013        -0.000000     -0.000000     -0.001141
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.008964
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.041866
      0.00000      0.00000     55.49002        -0.000000      0.000000      0.059849
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.006031


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54599034 eV

  energy  without entropy=     -107.54599033  energy(sigma->0) =     -107.54599034
 


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


    POTLOK:  cpu time    0.2797: real time    0.2800


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


     LOOP+:  cpu time  689.9477: real time  691.3623
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


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

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

   base      :      30000. kBytes
   nonlr-proj:       4673. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      700.476
                            User time (sec):      673.125
                          System time (sec):       27.351
                         Elapsed time (sec):      702.382
  
                   Maximum memory used (kb):      238056.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87944
                          Major page faults:            0
                 Voluntary context switches:          690
