 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_d13             
  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  0.641-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.685-  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  0.663-  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_d13             

 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  0.64076615
   0.33333333  0.66666667  0.68529464
   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  0.66299791
 
 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 52.66285025
  -0.00000000  2.04339972 56.32252757
   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 54.49001938
 


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


 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   :       9915.05 KBytes
  max/ min on nodes  :       2522.94       2428.67


 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   112995. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4666. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ =269
  (NGX  = 48   NGY  = 48   NGZ  =***)
  gives a total of  32549 points

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


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


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


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


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

    FEWALD:  cpu time    0.0023: real time    0.0023


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


    POTLOK:  cpu time    0.1049: real time    0.1050
    SETDIJ:  cpu time    0.3380: real time    0.3392
     EDDAV:  cpu time   27.2225: real time   27.2781
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   27.6670: real time   27.7240

 eigenvalue-minimisations  :  8576
 total energy-change (2. order) : 0.1222893E+04  (-0.6622010E+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  =    214328.10666220
  -Hartree energ DENC   =   -224823.08825255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934085
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00877359
  eigenvalues    EBANDS =      -877.63684344
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1222.89345554 eV

  energy without entropy =     1222.90222913  energy(sigma->0) =     1222.89784234


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




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


     EDDAV:  cpu time   27.7664: real time   27.8249
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   27.7681: real time   27.8265

 eigenvalue-minimisations  :  9056
 total energy-change (2. order) :-0.1220654E+04  (-0.1191043E+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  =    214328.10666220
  -Hartree energ DENC   =   -224823.08825255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934085
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00198442
  eigenvalues    EBANDS =     -2098.29724121
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.23984694 eV

  energy without entropy =        2.24183136  energy(sigma->0) =        2.24083915


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




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


     EDDAV:  cpu time   26.2937: real time   26.3493
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.2946: real time   26.3501

 eigenvalue-minimisations  :  8424
 total energy-change (2. order) :-0.1053679E+03  (-0.1044440E+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  =    214328.10666220
  -Hartree energ DENC   =   -224823.08825255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934085
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.66708461
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.12801204 eV

  energy without entropy =     -103.12801204  energy(sigma->0) =     -103.12801204


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




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


     EDDAV:  cpu time   28.7938: real time   28.8557
       DOS:  cpu time    0.0008: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   28.7945: real time   28.8564

 eigenvalue-minimisations  :  9488
 total energy-change (2. order) :-0.4225704E+01  (-0.4204782E+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  =    214328.10666220
  -Hartree energ DENC   =   -224823.08825255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934085
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.89278865
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35371608 eV

  energy without entropy =     -107.35371608  energy(sigma->0) =     -107.35371608


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




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


     EDDAV:  cpu time   29.8878: real time   29.9504
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.9526: real time    0.9543
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   30.8456: real time   30.9097

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) :-0.1346895E+00  (-0.1344071E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.8326082 magnetization 

 Broyden mixing:
  rms(total) = 0.23269E+01    rms(broyden)= 0.23269E+01
  rms(prec ) = 0.23309E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224823.08825255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934085
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.02747818
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48840560 eV

  energy without entropy =     -107.48840560  energy(sigma->0) =     -107.48840560


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




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


    POTLOK:  cpu time    0.0792: real time    0.0794
    SETDIJ:  cpu time    0.2201: real time    0.2204
     EDDAV:  cpu time   25.6781: real time   25.7322
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.7005: real time    0.7017
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time   26.6811: real time   26.7369

 eigenvalue-minimisations  :  8360
 total energy-change (2. order) : 0.1858588E+01  (-0.1146415E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.7741655 magnetization 

 Broyden mixing:
  rms(total) = 0.18655E+01    rms(broyden)= 0.18655E+01
  rms(prec ) = 0.18687E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4350
  4.4350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224858.88953603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33142770
  PAW double counting   =      9722.93074397    -9266.84667059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.97194402
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62981711 eV

  energy without entropy =     -105.62981711  energy(sigma->0) =     -105.62981711


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




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


    POTLOK:  cpu time    0.0746: real time    0.0747
    SETDIJ:  cpu time    0.2155: real time    0.2157
     EDDAV:  cpu time   25.5158: real time   25.5677
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7171: real time    0.7186
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   26.5280: real time   26.5818

 eigenvalue-minimisations  :  8136
 total energy-change (2. order) : 0.2920124E+01  (-0.1182197E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4577930 magnetization 

 Broyden mixing:
  rms(total) = 0.71673E+00    rms(broyden)= 0.71673E+00
  rms(prec ) = 0.71830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9547
  1.3597  6.5497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224944.14329027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.06659924
  PAW double counting   =     10753.22247022   -10301.07894977
  entropy T*S    EENTRO =        -0.00000013
  eigenvalues    EBANDS =     -2075.59268442
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.70969326 eV

  energy without entropy =     -102.70969313  energy(sigma->0) =     -102.70969319


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




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


    POTLOK:  cpu time    0.0863: real time    0.0865
    SETDIJ:  cpu time    0.2127: real time    0.2130
     EDDAV:  cpu time   26.8516: real time   26.9099
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7295: real time    0.7309
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   27.8846: real time   27.9448

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) : 0.3384246E-01  (-0.3265183E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2187539 magnetization 

 Broyden mixing:
  rms(total) = 0.49561E+00    rms(broyden)= 0.49561E+00
  rms(prec ) = 0.49691E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5210
  8.1314  1.2158  1.2158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224926.84675519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49294114
  PAW double counting   =     11406.41996003   -10956.07996149
  entropy T*S    EENTRO =        -0.00001065
  eigenvalues    EBANDS =     -2090.47818649
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67585079 eV

  energy without entropy =     -102.67584014  energy(sigma->0) =     -102.67584547


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




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


    POTLOK:  cpu time    0.0871: real time    0.0873
    SETDIJ:  cpu time    0.2110: real time    0.2114
     EDDAV:  cpu time   29.1902: real time   29.2521
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7147: real time    0.7162
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time   30.2072: real time   30.2711

 eigenvalue-minimisations  :  9736
 total energy-change (2. order) :-0.1581683E+00  (-0.4641118E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0892276 magnetization 

 Broyden mixing:
  rms(total) = 0.35779E+00    rms(broyden)= 0.35779E+00
  rms(prec ) = 0.35969E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4468
  9.0926  1.0509  1.8218  1.8218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224920.52082519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32873476
  PAW double counting   =     11851.43872318   -11401.79174711
  entropy T*S    EENTRO =        -0.00001327
  eigenvalues    EBANDS =     -2096.10505334
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.83401910 eV

  energy without entropy =     -102.83400583  energy(sigma->0) =     -102.83401246


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




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


    POTLOK:  cpu time    0.0831: real time    0.0833
    SETDIJ:  cpu time    0.2120: real time    0.2123
     EDDAV:  cpu time   25.3859: real time   25.4394
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7160: real time    0.7174
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   26.4018: real time   26.4572

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.1890518E+00  (-0.1907790E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1238417 magnetization 

 Broyden mixing:
  rms(total) = 0.25224E+00    rms(broyden)= 0.25224E+00
  rms(prec ) = 0.25356E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6766
  9.8485  4.5267  2.0425  0.9826  0.9826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224906.78450508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56960481
  PAW double counting   =     12184.10302445   -11733.95559299
  entropy T*S    EENTRO =        -0.00000048
  eigenvalues    EBANDS =     -2110.39365988
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.64496729 eV

  energy without entropy =     -102.64496681  energy(sigma->0) =     -102.64496705


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




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


    POTLOK:  cpu time    0.0893: real time    0.0896
    SETDIJ:  cpu time    0.2249: real time    0.2252
     EDDAV:  cpu time   24.8783: real time   24.9310
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.7065: real time    0.7079
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   25.9037: real time   25.9585

 eigenvalue-minimisations  :  8072
 total energy-change (2. order) : 0.2105515E+00  (-0.8231848E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3243784 magnetization 

 Broyden mixing:
  rms(total) = 0.14449E+00    rms(broyden)= 0.14449E+00
  rms(prec ) = 0.14454E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1159
  9.8588  4.5254  2.1059  0.9721  0.9721  0.2608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224900.99039527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18790272
  PAW double counting   =     12476.51092396   -12024.89439639
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.06461268
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43441581 eV

  energy without entropy =     -102.43441580  energy(sigma->0) =     -102.43441580


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




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


    POTLOK:  cpu time    0.0921: real time    0.0923
    SETDIJ:  cpu time    0.2366: real time    0.2368
     EDDAV:  cpu time   26.9834: real time   27.0416
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    1.1735: real time    1.1758
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   28.4916: real time   28.5526

 eigenvalue-minimisations  :  8960
 total energy-change (2. order) :-0.8571506E-02  (-0.8421639E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3372095 magnetization 

 Broyden mixing:
  rms(total) = 0.48320E-01    rms(broyden)= 0.48319E-01
  rms(prec ) = 0.48597E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7126
  9.3555  4.6784  2.0044  0.9451  0.9451  0.5299  0.5299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224902.04987886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20148893
  PAW double counting   =     12483.69300906   -12032.05600905
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.04775925
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44298731 eV

  energy without entropy =     -102.44298730  energy(sigma->0) =     -102.44298731


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




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


    POTLOK:  cpu time    0.0986: real time    0.0989
    SETDIJ:  cpu time    0.2321: real time    0.2324
     EDDAV:  cpu time   25.8071: real time   25.8623
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.6935: real time    0.6949
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time   26.8363: real time   26.8935

 eigenvalue-minimisations  :  8464
 total energy-change (2. order) : 0.4467805E-02  (-0.1019002E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3365875 magnetization 

 Broyden mixing:
  rms(total) = 0.70546E-01    rms(broyden)= 0.70546E-01
  rms(prec ) = 0.70584E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6458
  9.3581  4.3935  2.3118  1.4433  1.4433  0.9126  0.9126  0.3909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224898.40455731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19115777
  PAW double counting   =     12419.85386960   -11968.18987037
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.70528106
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43851951 eV

  energy without entropy =     -102.43851950  energy(sigma->0) =     -102.43851950


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




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


    POTLOK:  cpu time    0.0879: real time    0.0881
    SETDIJ:  cpu time    0.2382: real time    0.2386
     EDDAV:  cpu time   26.1569: real time   26.2123
       DOS:  cpu time    0.0011: real time    0.0010
    CHARGE:  cpu time    0.6936: real time    0.6950
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   27.1824: real time   27.2398

 eigenvalue-minimisations  :  8680
 total energy-change (2. order) :-0.6564343E-04  (-0.2255739E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3249555 magnetization 

 Broyden mixing:
  rms(total) = 0.48448E-01    rms(broyden)= 0.48448E-01
  rms(prec ) = 0.48491E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9915
 10.0940  5.9275  4.4320  1.5859  1.5859  1.0752  0.9794  0.8362  0.4071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.19800370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18552079
  PAW double counting   =     12416.33001063   -11964.71113196
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.86114276
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43858515 eV

  energy without entropy =     -102.43858514  energy(sigma->0) =     -102.43858515


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




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


    POTLOK:  cpu time    0.0918: real time    0.0920
    SETDIJ:  cpu time    0.2339: real time    0.2342
     EDDAV:  cpu time   25.0274: real time   25.0789
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6931: real time    0.6943
    MIXING:  cpu time    0.0052: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   26.0524: real time   26.1057

 eigenvalue-minimisations  :  8184
 total energy-change (2. order) : 0.6949365E-03  (-0.5548510E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3256048 magnetization 

 Broyden mixing:
  rms(total) = 0.34657E-01    rms(broyden)= 0.34657E-01
  rms(prec ) = 0.34665E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0132
  9.8987  7.7489  4.7333  1.9017  1.3213  1.3213  1.0470  0.8776  0.8776  0.4044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.54340182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25475585
  PAW double counting   =     12456.32937348   -12004.62973872
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.66504087
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43789021 eV

  energy without entropy =     -102.43789021  energy(sigma->0) =     -102.43789021


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




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


    POTLOK:  cpu time    0.1008: real time    0.1010
    SETDIJ:  cpu time    0.2322: real time    0.2336
     EDDAV:  cpu time   27.5071: real time   27.5672
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6993: real time    0.7008
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   28.5456: real time   28.6088

 eigenvalue-minimisations  :  9128
 total energy-change (2. order) :-0.1616929E-03  (-0.1178805E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3166498 magnetization 

 Broyden mixing:
  rms(total) = 0.35367E-01    rms(broyden)= 0.35367E-01
  rms(prec ) = 0.35386E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7830
  9.9326  7.7361  4.8096  1.8847  1.3109  1.3109  1.1180  0.8833  0.8833  0.4026
  0.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.48730388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25046535
  PAW double counting   =     12441.36468369   -11989.68991428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.69214465
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43805191 eV

  energy without entropy =     -102.43805190  energy(sigma->0) =     -102.43805191


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.2367: real time    0.2370
     EDDAV:  cpu time   25.9245: real time   25.9824
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6966: real time    0.6981
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   26.9586: real time   27.0187

 eigenvalue-minimisations  :  8504
 total energy-change (2. order) : 0.5989263E-05  (-0.1157661E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3153834 magnetization 

 Broyden mixing:
  rms(total) = 0.34440E-01    rms(broyden)= 0.34440E-01
  rms(prec ) = 0.34458E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6121
  9.8909  7.7293  4.7718  1.9272  1.3314  1.3314  1.0754  0.8791  0.8791  0.4044
  0.5624  0.5624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.55793845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24815930
  PAW double counting   =     12442.13002062   -11990.46223539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.61221387
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43804592 eV

  energy without entropy =     -102.43804591  energy(sigma->0) =     -102.43804592


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




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


    POTLOK:  cpu time    0.0973: real time    0.0975
    SETDIJ:  cpu time    0.2155: real time    0.2157
     EDDAV:  cpu time   23.9741: real time   24.0268
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.7127: real time    0.7143
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   25.0062: real time   25.0610

 eigenvalue-minimisations  :  7776
 total energy-change (2. order) : 0.1011291E-04  (-0.2083153E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3159334 magnetization 

 Broyden mixing:
  rms(total) = 0.35184E-01    rms(broyden)= 0.35184E-01
  rms(prec ) = 0.35203E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8791
  9.6660  8.4814  4.9114  4.2800  1.9598  1.9598  1.1650  1.1650  1.0449  0.8772
  0.8772  0.4047  0.6361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.34906513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24859951
  PAW double counting   =     12443.03707194   -11991.36629369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.82451031
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43803581 eV

  energy without entropy =     -102.43803580  energy(sigma->0) =     -102.43803580


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




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


    POTLOK:  cpu time    0.0944: real time    0.0946
    SETDIJ:  cpu time    0.2150: real time    0.2153
     EDDAV:  cpu time   25.2955: real time   25.3509
       DOS:  cpu time    0.0012: real time    0.0011
    CHARGE:  cpu time    0.7525: real time    0.7542
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time   26.3656: real time   26.4231

 eigenvalue-minimisations  :  8168
 total energy-change (2. order) : 0.1921494E-03  (-0.3625511E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3200026 magnetization 

 Broyden mixing:
  rms(total) = 0.26225E-01    rms(broyden)= 0.26225E-01
  rms(prec ) = 0.26232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8165
  9.7862  8.9534  5.1979  3.9490  2.4787  1.9821  1.1689  1.1689  1.1016  0.9042
  0.9042  0.4047  0.7152  0.7152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224898.98929112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25016600
  PAW double counting   =     12457.45508574   -12005.78445858
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.18550756
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43784366 eV

  energy without entropy =     -102.43784365  energy(sigma->0) =     -102.43784365


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




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


    POTLOK:  cpu time    0.1140: real time    0.1142
    SETDIJ:  cpu time    0.2642: real time    0.2645
     EDDAV:  cpu time   24.2712: real time   24.3230
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7156: real time    0.7169
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   25.3728: real time   25.4265

 eigenvalue-minimisations  :  7984
 total energy-change (2. order) : 0.2146922E-05  (-0.8403420E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3212296 magnetization 

 Broyden mixing:
  rms(total) = 0.25001E-01    rms(broyden)= 0.25001E-01
  rms(prec ) = 0.25006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6915
 10.2476  8.5409  5.4624  4.2104  2.0768  2.0768  1.1527  1.1527  1.1457  0.9213
  0.9213  0.4047  0.7466  0.7466  0.5656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224898.99764703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25045168
  PAW double counting   =     12460.57794093   -12008.91044152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.17430744
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43784151 eV

  energy without entropy =     -102.43784150  energy(sigma->0) =     -102.43784151


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




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


    POTLOK:  cpu time    0.1079: real time    0.1082
    SETDIJ:  cpu time    0.2452: real time    0.2463
     EDDAV:  cpu time   25.2403: real time   25.2951
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7417: real time    0.7432
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   26.3422: real time   26.3999

 eigenvalue-minimisations  :  8272
 total energy-change (2. order) : 0.7896369E-05  (-0.8408572E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3217718 magnetization 

 Broyden mixing:
  rms(total) = 0.23567E-01    rms(broyden)= 0.23567E-01
  rms(prec ) = 0.23571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5796
 10.2003  8.3498  5.7436  4.3840  1.9624  1.9624  1.2007  0.9527  0.9527  1.0262
  1.0262  0.8890  0.8890  0.4047  0.6650  0.6650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.05178922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25104005
  PAW double counting   =     12463.45845619   -12011.79091770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.12078479
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43783361 eV

  energy without entropy =     -102.43783361  energy(sigma->0) =     -102.43783361


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




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


    POTLOK:  cpu time    0.0970: real time    0.0973
    SETDIJ:  cpu time    0.2169: real time    0.2172
     EDDAV:  cpu time   20.4243: real time   20.4693
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6962: real time    0.6977
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   21.4419: real time   21.4888

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) : 0.2957513E-05  (-0.2151455E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3220920 magnetization 

 Broyden mixing:
  rms(total) = 0.23418E-01    rms(broyden)= 0.23418E-01
  rms(prec ) = 0.23421E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6906
 10.2245  8.3451  6.0911  4.4330  2.8512  2.8512  1.7224  1.3566  1.3566  1.0333
  1.0333  0.9288  0.9288  0.4047  0.8063  0.6867  0.6867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.04564984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25069607
  PAW double counting   =     12464.22621417   -12012.55861163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2120.12664129
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43783065 eV

  energy without entropy =     -102.43783065  energy(sigma->0) =     -102.43783065


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




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


    POTLOK:  cpu time    0.0986: real time    0.0988
    SETDIJ:  cpu time    0.2162: real time    0.2165
     EDDAV:  cpu time   22.9381: real time   22.9894
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    0.6975: real time    0.6991
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   23.9596: real time   24.0129

 eigenvalue-minimisations  :  7312
 total energy-change (2. order) : 0.1171781E-04  (-0.5794990E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3221702 magnetization 

 Broyden mixing:
  rms(total) = 0.20419E-01    rms(broyden)= 0.20419E-01
  rms(prec ) = 0.20422E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7605
 10.4609  8.9247  6.6771  4.9329  3.4381  3.4381  1.6207  1.6207  1.1664  1.1664
  0.4047  0.9925  0.9925  0.9282  0.7988  0.7988  0.6642  0.6642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.23179939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25016847
  PAW double counting   =     12466.44784582   -12014.78088612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.93930959
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43781894 eV

  energy without entropy =     -102.43781893  energy(sigma->0) =     -102.43781894


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




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


    POTLOK:  cpu time    0.0983: real time    0.0985
    SETDIJ:  cpu time    0.2155: real time    0.2157
     EDDAV:  cpu time   24.2574: real time   24.3113
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7016: real time    0.7030
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   25.2802: real time   25.3359

 eigenvalue-minimisations  :  7920
 total energy-change (2. order) : 0.6589404E-05  (-0.6490218E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224814 magnetization 

 Broyden mixing:
  rms(total) = 0.17964E-01    rms(broyden)= 0.17964E-01
  rms(prec ) = 0.17967E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6321
 10.4637  9.0361  6.1479  4.7910  3.4259  3.4259  1.6970  1.6970  1.1415  1.1415
  1.0038  1.0038  0.4047  0.9331  0.8534  0.8534  0.6870  0.6870  0.6171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.28643486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25023855
  PAW double counting   =     12469.16913786   -12017.50133359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.88558217
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43781235 eV

  energy without entropy =     -102.43781234  energy(sigma->0) =     -102.43781235


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




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


    POTLOK:  cpu time    0.0982: real time    0.0984
    SETDIJ:  cpu time    0.2164: real time    0.2167
     EDDAV:  cpu time   16.4511: real time   16.4876
       DOS:  cpu time    0.0011: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   16.7667: real time   16.8038

 eigenvalue-minimisations  :  4552
 total energy-change (2. order) :-0.3837158E-07  (-0.6445752E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224814 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    214328.10666220
  -Hartree energ DENC   =   -224899.27278381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25039517
  PAW double counting   =     12469.22843185   -12017.56064778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.89936969
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43781239 eV

  energy without entropy =     -102.43781238  energy(sigma->0) =     -102.43781238


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8679       2 -94.8929       3 -94.8110       4 -94.7915       5 -94.7156
       6 -94.6985       7 -94.6238       8 -94.6077       9 -94.5320      10 -94.5004
      11 -94.6257      12 -94.6211      13 -68.1591      14 -68.0507      15 -67.9605
      16 -67.8682      17 -67.7802      18 -67.9169
 
 
 
 E-fermi :   3.4974     XC(G=0):  -5.5854     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4868      2.00000
      2     -59.3804      2.00000
      3     -59.2898      2.00000
      4     -59.2442      2.00000
      5     -59.1977      2.00000
      6     -59.1095      2.00000
      7     -28.4146      2.00000
      8     -28.3123      2.00000
      9     -28.2211      2.00000
     10     -28.1689      2.00000
     11     -28.1292      2.00000
     12     -28.0904      2.00000
     13     -28.0904      2.00000
     14     -28.0383      2.00000
     15     -27.9871      2.00000
     16     -27.9871      2.00000
     17     -27.8959      2.00000
     18     -27.8959      2.00000
     19     -27.8483      2.00000
     20     -27.8483      2.00000
     21     -27.8040      2.00000
     22     -27.8040      2.00000
     23     -27.7165      2.00000
     24     -27.7165      2.00000
     25     -13.3582      2.00000
     26     -13.2290      2.00000
     27     -13.1325      2.00000
     28     -13.0298      2.00000
     29     -13.0043      2.00000
     30     -12.8784      2.00000
     31     -12.5060      2.00000
     32     -12.3427      2.00000
     33     -12.2200      2.00000
     34     -12.1353      2.00000
     35     -12.1003      2.00000
     36     -11.9507      2.00000
     37      -5.0479      2.00000
     38      -4.7998      2.00000
     39      -4.4953      2.00000
     40      -4.2656      2.00000
     41      -4.1313      2.00000
     42      -3.7688      2.00000
     43      -2.3772      2.00000
     44      -1.8796      2.00000
     45      -1.3873      2.00000
     46      -1.2998      2.00000
     47      -0.7193      2.00000
     48      -0.2336      2.00000
     49      -0.1040      2.00000
     50      -0.1040      2.00000
     51      -0.0261      2.00000
     52      -0.0261      2.00000
     53       0.0669      2.00000
     54       0.0669      2.00000
     55       0.1576      2.00000
     56       0.1576      2.00000
     57       0.1663      2.00000
     58       0.1663      2.00000
     59       0.2635      2.00000
     60       0.2635      2.00000
     61       0.4636      2.00000
     62       0.4636      2.00000
     63       0.5466      2.00000
     64       0.5466      2.00000
     65       0.6389      2.00000
     66       0.6389      2.00000
     67       0.7317      2.00000
     68       0.7317      2.00000
     69       0.7387      2.00000
     70       0.7387      2.00000
     71       0.8428      2.00000
     72       0.8428      2.00000
     73       1.9908      2.00000
     74       2.2787      2.00000
     75       2.3700      2.00000
     76       2.5623      2.00000
     77       2.8087      2.00000
     78       3.0113      2.00000
     79       4.8091      0.00000
     80       4.8091      0.00000
     81       4.9101      0.00000
     82       4.9101      0.00000
     83       4.9277      0.00000
     84       4.9278      0.00000
     85       5.0019      0.00000
     86       5.0021      0.00000
     87       5.0379      0.00000
     88       5.0384      0.00000
     89       5.0963      0.00000
     90       5.1004      0.00000
     91       5.1108      0.00000
     92       5.1165      0.00000
     93       5.1312      0.00000
     94       5.1614      0.00000
     95       5.1996      0.00000
     96       5.2188      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4865      2.00000
      2     -59.3801      2.00000
      3     -59.2895      2.00000
      4     -59.2439      2.00000
      5     -59.1974      2.00000
      6     -59.1092      2.00000
      7     -28.4125      2.00000
      8     -28.3102      2.00000
      9     -28.2190      2.00000
     10     -28.1669      2.00000
     11     -28.1272      2.00000
     12     -28.0987      2.00000
     13     -28.0923      2.00000
     14     -28.0363      2.00000
     15     -27.9954      2.00000
     16     -27.9890      2.00000
     17     -27.9041      2.00000
     18     -27.8977      2.00000
     19     -27.8565      2.00000
     20     -27.8501      2.00000
     21     -27.8123      2.00000
     22     -27.8059      2.00000
     23     -27.7247      2.00000
     24     -27.7183      2.00000
     25     -13.3188      2.00000
     26     -13.1898      2.00000
     27     -13.0934      2.00000
     28     -12.9909      2.00000
     29     -12.9651      2.00000
     30     -12.8396      2.00000
     31     -12.4820      2.00000
     32     -12.3196      2.00000
     33     -12.1979      2.00000
     34     -12.1134      2.00000
     35     -12.0789      2.00000
     36     -11.9300      2.00000
     37      -4.9985      2.00000
     38      -4.7516      2.00000
     39      -4.4489      2.00000
     40      -4.2168      2.00000
     41      -4.0860      2.00000
     42      -3.7230      2.00000
     43      -2.3780      2.00000
     44      -1.8832      2.00000
     45      -1.3994      2.00000
     46      -1.3114      2.00000
     47      -0.7451      2.00000
     48      -0.3222      2.00000
     49      -0.2808      2.00000
     50      -0.2399      2.00000
     51      -0.1487      2.00000
     52      -0.1044      2.00000
     53      -0.0580      2.00000
     54      -0.0480      2.00000
     55      -0.0239      2.00000
     56       0.0500      2.00000
     57       0.0680      2.00000
     58       0.1588      2.00000
     59       0.1693      2.00000
     60       0.2664      2.00000
     61       0.3016      2.00000
     62       0.3809      2.00000
     63       0.3894      2.00000
     64       0.4665      2.00000
     65       0.4811      2.00000
     66       0.5586      2.00000
     67       0.5736      2.00000
     68       0.5777      2.00000
     69       0.6519      2.00000
     70       0.6572      2.00000
     71       0.6853      2.00000
     72       0.7633      2.00000
     73       2.0173      2.00000
     74       2.2949      2.00000
     75       2.3907      2.00000
     76       2.5606      2.00000
     77       2.7898      2.00000
     78       2.9838      2.00000
     79       4.6885      0.00000
     80       4.7958      0.00000
     81       4.8136      0.00000
     82       4.8943      0.00000
     83       4.9035      0.00000
     84       4.9131      0.00000
     85       4.9134      0.00000
     86       4.9938      0.00000
     87       4.9949      0.00000
     88       5.0065      0.00000
     89       5.0211      0.00000
     90       5.0696      0.00000
     91       5.0921      0.00000
     92       5.0963      0.00000
     93       5.0993      0.00000
     94       5.1312      0.00000
     95       5.1775      0.00000
     96       5.1965      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4856      2.00000
      2     -59.3793      2.00000
      3     -59.2887      2.00000
      4     -59.2430      2.00000
      5     -59.1966      2.00000
      6     -59.1083      2.00000
      7     -28.4066      2.00000
      8     -28.3042      2.00000
      9     -28.2130      2.00000
     10     -28.1610      2.00000
     11     -28.1219      2.00000
     12     -28.1212      2.00000
     13     -28.0974      2.00000
     14     -28.0303      2.00000
     15     -28.0187      2.00000
     16     -27.9941      2.00000
     17     -27.9274      2.00000
     18     -27.9029      2.00000
     19     -27.8797      2.00000
     20     -27.8553      2.00000
     21     -27.8356      2.00000
     22     -27.8110      2.00000
     23     -27.7480      2.00000
     24     -27.7235      2.00000
     25     -13.2028      2.00000
     26     -13.0745      2.00000
     27     -12.9786      2.00000
     28     -12.8767      2.00000
     29     -12.8499      2.00000
     30     -12.7258      2.00000
     31     -12.4113      2.00000
     32     -12.2515      2.00000
     33     -12.1328      2.00000
     34     -12.0488      2.00000
     35     -12.0159      2.00000
     36     -11.8691      2.00000
     37      -4.8539      2.00000
     38      -4.6109      2.00000
     39      -4.3140      2.00000
     40      -4.0745      2.00000
     41      -3.9551      2.00000
     42      -3.5912      2.00000
     43      -2.3843      2.00000
     44      -1.9000      2.00000
     45      -1.4437      2.00000
     46      -1.3576      2.00000
     47      -0.8869      2.00000
     48      -0.8434      2.00000
     49      -0.7897      2.00000
     50      -0.7017      2.00000
     51      -0.6087      2.00000
     52      -0.5976      2.00000
     53      -0.4985      2.00000
     54      -0.4635      2.00000
     55      -0.1150      2.00000
     56      -0.1127      2.00000
     57      -0.0235      2.00000
     58      -0.0107      2.00000
     59       0.0629      2.00000
     60       0.0829      2.00000
     61       0.1484      2.00000
     62       0.1523      2.00000
     63       0.1718      2.00000
     64       0.1739      2.00000
     65       0.1741      2.00000
     66       0.2512      2.00000
     67       0.2723      2.00000
     68       0.2734      2.00000
     69       0.3523      2.00000
     70       0.4410      2.00000
     71       0.4441      2.00000
     72       0.5524      2.00000
     73       2.0758      2.00000
     74       2.3201      2.00000
     75       2.4249      2.00000
     76       2.5269      2.00000
     77       2.7000      2.00000
     78       2.8672      2.00000
     79       4.3670      0.00000
     80       4.5418      0.00000
     81       4.5615      0.00000
     82       4.6528      0.00000
     83       4.7392      0.00000
     84       4.7731      0.00000
     85       4.8675      0.00000
     86       4.8890      0.00000
     87       4.9005      0.00000
     88       4.9835      0.00000
     89       5.0090      0.00000
     90       5.0775      0.00000
     91       5.0791      0.00000
     92       5.0814      0.00000
     93       5.1004      0.00000
     94       5.1846      0.00000
     95       5.2159      0.00000
     96       5.2561      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4843      2.00000
      2     -59.3779      2.00000
      3     -59.2873      2.00000
      4     -59.2417      2.00000
      5     -59.1952      2.00000
      6     -59.1070      2.00000
      7     -28.3974      2.00000
      8     -28.2950      2.00000
      9     -28.2038      2.00000
     10     -28.1572      2.00000
     11     -28.1518      2.00000
     12     -28.1120      2.00000
     13     -28.1052      2.00000
     14     -28.0541      2.00000
     15     -28.0211      2.00000
     16     -28.0019      2.00000
     17     -27.9629      2.00000
     18     -27.9150      2.00000
     19     -27.9107      2.00000
     20     -27.8710      2.00000
     21     -27.8630      2.00000
     22     -27.8188      2.00000
     23     -27.7835      2.00000
     24     -27.7313      2.00000
     25     -13.0172      2.00000
     26     -12.8901      2.00000
     27     -12.7950      2.00000
     28     -12.6944      2.00000
     29     -12.6659      2.00000
     30     -12.5446      2.00000
     31     -12.2976      2.00000
     32     -12.1428      2.00000
     33     -12.0288      2.00000
     34     -11.9456      2.00000
     35     -11.9153      2.00000
     36     -11.7722      2.00000
     37      -4.6260      2.00000
     38      -4.3900      2.00000
     39      -4.1045      2.00000
     40      -3.8517      2.00000
     41      -3.7548      2.00000
     42      -3.3917      2.00000
     43      -2.4138      2.00000
     44      -1.9611      2.00000
     45      -1.6183      2.00000
     46      -1.5599      2.00000
     47      -1.5310      2.00000
     48      -1.4849      2.00000
     49      -1.4103      2.00000
     50      -1.3347      2.00000
     51      -1.3187      2.00000
     52      -1.2148      2.00000
     53      -1.1374      2.00000
     54      -0.9255      2.00000
     55      -0.6385      2.00000
     56      -0.4963      2.00000
     57      -0.3823      2.00000
     58      -0.3803      2.00000
     59      -0.2722      2.00000
     60      -0.1920      2.00000
     61      -0.1285      2.00000
     62      -0.0874      2.00000
     63      -0.0765      2.00000
     64       0.0067      2.00000
     65       0.0143      2.00000
     66       0.0969      2.00000
     67       0.1092      2.00000
     68       0.1472      2.00000
     69       0.1734      2.00000
     70       0.2006      2.00000
     71       0.2713      2.00000
     72       0.2944      2.00000
     73       2.1006      2.00000
     74       2.2850      2.00000
     75       2.4012      2.00000
     76       2.4070      2.00000
     77       2.5173      2.00000
     78       2.6500      2.00000
     79       4.0468      0.00000
     80       4.2447      0.00000
     81       4.2828      0.00000
     82       4.3952      0.00000
     83       4.5792      0.00000
     84       4.7917      0.00000
     85       4.7988      0.00000
     86       4.9177      0.00000
     87       4.9398      0.00000
     88       5.0133      0.00000
     89       5.0935      0.00000
     90       5.0944      0.00000
     91       5.1044      0.00000
     92       5.1119      0.00000
     93       5.1833      0.00000
     94       5.2458      0.00000
     95       5.2631      0.00000
     96       5.3618      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4827      2.00000
      2     -59.3763      2.00000
      3     -59.2857      2.00000
      4     -59.2401      2.00000
      5     -59.1936      2.00000
      6     -59.1054      2.00000
      7     -28.3862      2.00000
      8     -28.2837      2.00000
      9     -28.2000      2.00000
     10     -28.1925      2.00000
     11     -28.1406      2.00000
     12     -28.1147      2.00000
     13     -28.1007      2.00000
     14     -28.0971      2.00000
     15     -28.0114      2.00000
     16     -28.0098      2.00000
     17     -28.0058      2.00000
     18     -27.9578      2.00000
     19     -27.9202      2.00000
     20     -27.9140      2.00000
     21     -27.8725      2.00000
     22     -27.8284      2.00000
     23     -27.8264      2.00000
     24     -27.7408      2.00000
     25     -12.7738      2.00000
     26     -12.6490      2.00000
     27     -12.5553      2.00000
     28     -12.4568      2.00000
     29     -12.4255      2.00000
     30     -12.3098      2.00000
     31     -12.1478      2.00000
     32     -12.0011      2.00000
     33     -11.8936      2.00000
     34     -11.8113      2.00000
     35     -11.7844      2.00000
     36     -11.6467      2.00000
     37      -4.3383      2.00000
     38      -4.1140      2.00000
     39      -3.8492      2.00000
     40      -3.5749      2.00000
     41      -3.5206      2.00000
     42      -3.1703      2.00000
     43      -2.5279      2.00000
     44      -2.3820      2.00000
     45      -2.3081      2.00000
     46      -2.2153      2.00000
     47      -2.1108      2.00000
     48      -2.0885      2.00000
     49      -2.0881      2.00000
     50      -1.9785      2.00000
     51      -1.8577      2.00000
     52      -1.8438      2.00000
     53      -1.7067      2.00000
     54      -1.5442      2.00000
     55      -1.1206      2.00000
     56      -0.9331      2.00000
     57      -0.7976      2.00000
     58      -0.7693      2.00000
     59      -0.5570      2.00000
     60      -0.4730      2.00000
     61      -0.3667      2.00000
     62      -0.3028      2.00000
     63      -0.2808      2.00000
     64      -0.1936      2.00000
     65      -0.1604      2.00000
     66      -0.1293      2.00000
     67      -0.0671      2.00000
     68      -0.0202      2.00000
     69       0.0667      2.00000
     70       0.1498      2.00000
     71       0.1600      2.00000
     72       0.2719      2.00000
     73       1.9906      2.00000
     74       2.1047      2.00000
     75       2.1978      2.00000
     76       2.2551      2.00000
     77       2.2907      2.00000
     78       2.3978      2.00000
     79       3.9192      0.00000
     80       4.1326      0.00000
     81       4.2316      0.00000
     82       4.3331      0.00000
     83       4.5714      0.00000
     84       4.8226      0.00000
     85       4.9233      0.00000
     86       5.0197      0.00000
     87       5.0398      0.00000
     88       5.1345      0.00000
     89       5.1868      0.00000
     90       5.2136      0.00000
     91       5.2243      0.00000
     92       5.2319      0.00000
     93       5.3143      0.00000
     94       5.3633      0.00000
     95       5.4054      0.00000
     96       5.5232      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4809      2.00000
      2     -59.3746      2.00000
      3     -59.2840      2.00000
      4     -59.2384      2.00000
      5     -59.1919      2.00000
      6     -59.1036      2.00000
      7     -28.3742      2.00000
      8     -28.2717      2.00000
      9     -28.2452      2.00000
     10     -28.1805      2.00000
     11     -28.1425      2.00000
     12     -28.1287      2.00000
     13     -28.1248      2.00000
     14     -28.0886      2.00000
     15     -28.0511      2.00000
     16     -28.0215      2.00000
     17     -28.0029      2.00000
     18     -27.9977      2.00000
     19     -27.9593      2.00000
     20     -27.9303      2.00000
     21     -27.8826      2.00000
     22     -27.8717      2.00000
     23     -27.8385      2.00000
     24     -27.7509      2.00000
     25     -12.4908      2.00000
     26     -12.3698      2.00000
     27     -12.2784      2.00000
     28     -12.1834      2.00000
     29     -12.1480      2.00000
     30     -12.0446      2.00000
     31     -11.9705      2.00000
     32     -11.8385      2.00000
     33     -11.7385      2.00000
     34     -11.6573      2.00000
     35     -11.6345      2.00000
     36     -11.5039      2.00000
     37      -4.0448      2.00000
     38      -3.8423      2.00000
     39      -3.6240      2.00000
     40      -3.3892      2.00000
     41      -3.3233      2.00000
     42      -3.1892      2.00000
     43      -3.0787      2.00000
     44      -2.9672      2.00000
     45      -2.8918      2.00000
     46      -2.8331      2.00000
     47      -2.7817      2.00000
     48      -2.7239      2.00000
     49      -2.5969      2.00000
     50      -2.4855      2.00000
     51      -2.3944      2.00000
     52      -2.3658      2.00000
     53      -2.2891      2.00000
     54      -2.1621      2.00000
     55      -1.4278      2.00000
     56      -1.1907      2.00000
     57      -0.9750      2.00000
     58      -0.9442      2.00000
     59      -0.7617      2.00000
     60      -0.6780      2.00000
     61      -0.6535      2.00000
     62      -0.5652      2.00000
     63      -0.4713      2.00000
     64      -0.4501      2.00000
     65      -0.4301      2.00000
     66      -0.3418      2.00000
     67      -0.1956      2.00000
     68      -0.0784      2.00000
     69       0.0150      2.00000
     70       0.1084      2.00000
     71       0.1147      2.00000
     72       0.2384      2.00000
     73       1.7684      2.00000
     74       1.8662      2.00000
     75       1.9594      2.00000
     76       2.0328      2.00000
     77       2.0512      2.00000
     78       2.1581      2.00000
     79       4.0501      0.00000
     80       4.2605      0.00000
     81       4.4091      0.00000
     82       4.4620      0.00000
     83       4.6864      0.00000
     84       4.9220      0.00000
     85       5.1132      0.00000
     86       5.1653      0.00000
     87       5.2756      0.00000
     88       5.3193      0.00000
     89       5.3217      0.00000
     90       5.3686      0.00000
     91       5.4329      0.00000
     92       5.4580      0.00000
     93       5.4635      0.00000
     94       5.5321      0.00000
     95       5.5900      0.00000
     96       5.6577      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4793      2.00000
      2     -59.3730      2.00000
      3     -59.2824      2.00000
      4     -59.2368      2.00000
      5     -59.1902      2.00000
      6     -59.1020      2.00000
      7     -28.3630      2.00000
      8     -28.2872      2.00000
      9     -28.2603      2.00000
     10     -28.1846      2.00000
     11     -28.1692      2.00000
     12     -28.1343      2.00000
     13     -28.1174      2.00000
     14     -28.0933      2.00000
     15     -28.0773      2.00000
     16     -28.0449      2.00000
     17     -28.0310      2.00000
     18     -28.0015      2.00000
     19     -27.9864      2.00000
     20     -27.9398      2.00000
     21     -27.9139      2.00000
     22     -27.8921      2.00000
     23     -27.8480      2.00000
     24     -27.7604      2.00000
     25     -12.1952      2.00000
     26     -12.0800      2.00000
     27     -11.9918      2.00000
     28     -11.9031      2.00000
     29     -11.8609      2.00000
     30     -11.8075      2.00000
     31     -11.7544      2.00000
     32     -11.6706      2.00000
     33     -11.5796      2.00000
     34     -11.5002      2.00000
     35     -11.4816      2.00000
     36     -11.3601      2.00000
     37      -4.0084      2.00000
     38      -3.9302      2.00000
     39      -3.8480      2.00000
     40      -3.7491      2.00000
     41      -3.6254      2.00000
     42      -3.5895      2.00000
     43      -3.4759      2.00000
     44      -3.3801      2.00000
     45      -3.2829      2.00000
     46      -3.1876      2.00000
     47      -3.1309      2.00000
     48      -2.9227      2.00000
     49      -2.9106      2.00000
     50      -2.8554      2.00000
     51      -2.8248      2.00000
     52      -2.7194      2.00000
     53      -2.5988      2.00000
     54      -2.4438      2.00000
     55      -1.5371      2.00000
     56      -1.2711      2.00000
     57      -1.0247      2.00000
     58      -1.0089      2.00000
     59      -1.0070      2.00000
     60      -0.8973      2.00000
     61      -0.8083      2.00000
     62      -0.7641      2.00000
     63      -0.7131      2.00000
     64      -0.6945      2.00000
     65      -0.5824      2.00000
     66      -0.5418      2.00000
     67      -0.2657      2.00000
     68      -0.1383      2.00000
     69      -0.0417      2.00000
     70       0.0548      2.00000
     71       0.0616      2.00000
     72       0.1927      2.00000
     73       1.5782      2.00000
     74       1.6758      2.00000
     75       1.7689      2.00000
     76       1.8421      2.00000
     77       1.8604      2.00000
     78       1.9670      2.00000
     79       4.3280      0.00000
     80       4.5148      0.00000
     81       4.6784      0.00000
     82       4.6955      0.00000
     83       4.8415      0.00000
     84       5.0338      0.00000
     85       5.1841      0.00000
     86       5.3725      0.00000
     87       5.4441      0.00000
     88       5.4917      0.00000
     89       5.5085      0.00000
     90       5.5950      0.00000
     91       5.6102      0.00000
     92       5.7016      0.00000
     93       5.7149      0.00000
     94       5.7917      0.00000
     95       5.7936      0.00000
     96       5.9133      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4780      2.00000
      2     -59.3716      2.00000
      3     -59.2810      2.00000
      4     -59.2354      2.00000
      5     -59.1889      2.00000
      6     -59.1007      2.00000
      7     -28.3538      2.00000
      8     -28.3210      2.00000
      9     -28.2510      2.00000
     10     -28.2186      2.00000
     11     -28.1599      2.00000
     12     -28.1419      2.00000
     13     -28.1272      2.00000
     14     -28.1082      2.00000
     15     -28.0787      2.00000
     16     -28.0680      2.00000
     17     -28.0387      2.00000
     18     -28.0355      2.00000
     19     -27.9772      2.00000
     20     -27.9478      2.00000
     21     -27.9475      2.00000
     22     -27.8998      2.00000
     23     -27.8557      2.00000
     24     -27.7681      2.00000
     25     -11.9244      2.00000
     26     -11.8171      2.00000
     27     -11.7344      2.00000
     28     -11.6661      2.00000
     29     -11.6194      2.00000
     30     -11.6019      2.00000
     31     -11.5522      2.00000
     32     -11.4994      2.00000
     33     -11.4336      2.00000
     34     -11.3614      2.00000
     35     -11.3461      2.00000
     36     -11.2353      2.00000
     37      -4.4825      2.00000
     38      -4.3992      2.00000
     39      -4.3114      2.00000
     40      -4.2162      2.00000
     41      -4.1456      2.00000
     42      -4.0689      2.00000
     43      -3.7544      2.00000
     44      -3.6761      2.00000
     45      -3.5901      2.00000
     46      -3.4938      2.00000
     47      -3.3640      2.00000
     48      -3.2917      2.00000
     49      -3.0853      2.00000
     50      -2.8907      2.00000
     51      -2.7186      2.00000
     52      -2.6345      2.00000
     53      -2.5369      2.00000
     54      -2.3179      2.00000
     55      -1.5381      2.00000
     56      -1.2809      2.00000
     57      -1.1915      2.00000
     58      -1.0808      2.00000
     59      -1.0451      2.00000
     60      -1.0300      2.00000
     61      -0.9914      2.00000
     62      -0.8957      2.00000
     63      -0.8781      2.00000
     64      -0.8377      2.00000
     65      -0.7643      2.00000
     66      -0.6390      2.00000
     67      -0.3295      2.00000
     68      -0.1954      2.00000
     69      -0.0955      2.00000
     70       0.0023      2.00000
     71       0.0106      2.00000
     72       0.1466      2.00000
     73       1.4754      2.00000
     74       1.5743      2.00000
     75       1.6674      2.00000
     76       1.7416      2.00000
     77       1.7592      2.00000
     78       1.8676      2.00000
     79       4.5465      0.00000
     80       4.6942      0.00000
     81       4.8082      0.00000
     82       4.9276      0.00000
     83       4.9328      0.00000
     84       5.1438      0.00000
     85       5.2103      0.00000
     86       5.4147      0.00000
     87       5.5068      0.00000
     88       5.5187      0.00000
     89       5.6236      0.00000
     90       5.7364      0.00000
     91       5.8970      0.00000
     92       5.9898      0.00000
     93       6.0782      0.00000
     94       6.1646      0.00000
     95       6.1730      0.00000
     96       6.2513      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4771      2.00000
      2     -59.3708      2.00000
      3     -59.2802      2.00000
      4     -59.2346      2.00000
      5     -59.1881      2.00000
      6     -59.0998      2.00000
      7     -28.3477      2.00000
      8     -28.3430      2.00000
      9     -28.2450      2.00000
     10     -28.2406      2.00000
     11     -28.1538      2.00000
     12     -28.1492      2.00000
     13     -28.1470      2.00000
     14     -28.1022      2.00000
     15     -28.1006      2.00000
     16     -28.0619      2.00000
     17     -28.0575      2.00000
     18     -28.0438      2.00000
     19     -27.9711      2.00000
     20     -27.9698      2.00000
     21     -27.9526      2.00000
     22     -27.9048      2.00000
     23     -27.8607      2.00000
     24     -27.7732      2.00000
     25     -11.7267      2.00000
     26     -11.6283      2.00000
     27     -11.5610      2.00000
     28     -11.5214      2.00000
     29     -11.4676      2.00000
     30     -11.4303      2.00000
     31     -11.4173      2.00000
     32     -11.3703      2.00000
     33     -11.3119      2.00000
     34     -11.2646      2.00000
     35     -11.2487      2.00000
     36     -11.1501      2.00000
     37      -4.8354      2.00000
     38      -4.7465      2.00000
     39      -4.6591      2.00000
     40      -4.5635      2.00000
     41      -4.5022      2.00000
     42      -4.4183      2.00000
     43      -4.0266      2.00000
     44      -3.9371      2.00000
     45      -3.8504      2.00000
     46      -3.7494      2.00000
     47      -3.6606      2.00000
     48      -3.5718      2.00000
     49      -2.9089      2.00000
     50      -2.7451      2.00000
     51      -2.6043      2.00000
     52      -2.4797      2.00000
     53      -2.4462      2.00000
     54      -2.2343      2.00000
     55      -1.5074      2.00000
     56      -1.3055      2.00000
     57      -1.2729      2.00000
     58      -1.1943      2.00000
     59      -1.1047      2.00000
     60      -1.0697      2.00000
     61      -1.0234      2.00000
     62      -1.0086      2.00000
     63      -0.9915      2.00000
     64      -0.8938      2.00000
     65      -0.8769      2.00000
     66      -0.7101      2.00000
     67      -0.3739      2.00000
     68      -0.2361      2.00000
     69      -0.1338      2.00000
     70      -0.0354      2.00000
     71      -0.0260      2.00000
     72       0.1128      2.00000
     73       1.4503      2.00000
     74       1.5454      2.00000
     75       1.6385      2.00000
     76       1.7207      2.00000
     77       1.7305      2.00000
     78       1.8426      2.00000
     79       4.5421      0.00000
     80       4.6860      0.00000
     81       4.8013      0.00000
     82       4.9340      0.00000
     83       4.9909      0.00000
     84       5.2051      0.00000
     85       5.2165      0.00000
     86       5.4963      0.00000
     87       5.5116      0.00000
     88       5.5840      0.00000
     89       5.6789      0.00000
     90       5.7959      0.00000
     91       6.2011      0.00000
     92       6.2905      0.00000
     93       6.3087      0.00000
     94       6.4010      0.00000
     95       6.5014      0.00000
     96       6.5067      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3705      2.00000
      3     -59.2799      2.00000
      4     -59.2343      2.00000
      5     -59.1878      2.00000
      6     -59.0995      2.00000
      7     -28.3506      2.00000
      8     -28.3457      2.00000
      9     -28.2483      2.00000
     10     -28.2429      2.00000
     11     -28.1569      2.00000
     12     -28.1518      2.00000
     13     -28.1488      2.00000
     14     -28.1083      2.00000
     15     -28.1002      2.00000
     16     -28.0651      2.00000
     17     -28.0599      2.00000
     18     -28.0456      2.00000
     19     -27.9775      2.00000
     20     -27.9690      2.00000
     21     -27.9543      2.00000
     22     -27.9066      2.00000
     23     -27.8625      2.00000
     24     -27.7749      2.00000
     25     -11.6524      2.00000
     26     -11.5588      2.00000
     27     -11.5071      2.00000
     28     -11.4638      2.00000
     29     -11.4235      2.00000
     30     -11.3731      2.00000
     31     -11.3497      2.00000
     32     -11.3294      2.00000
     33     -11.2639      2.00000
     34     -11.2297      2.00000
     35     -11.2107      2.00000
     36     -11.1196      2.00000
     37      -4.9598      2.00000
     38      -4.8712      2.00000
     39      -4.7836      2.00000
     40      -4.6881      2.00000
     41      -4.6284      2.00000
     42      -4.5437      2.00000
     43      -4.1255      2.00000
     44      -4.0334      2.00000
     45      -3.9459      2.00000
     46      -3.8439      2.00000
     47      -3.7637      2.00000
     48      -3.6715      2.00000
     49      -2.8305      2.00000
     50      -2.6814      2.00000
     51      -2.5574      2.00000
     52      -2.4261      2.00000
     53      -2.4158      2.00000
     54      -2.2098      2.00000
     55      -1.4907      2.00000
     56      -1.3441      2.00000
     57      -1.2677      2.00000
     58      -1.2326      2.00000
     59      -1.1430      2.00000
     60      -1.0794      2.00000
     61      -1.0468      2.00000
     62      -1.0298      2.00000
     63      -1.0196      2.00000
     64      -0.9161      2.00000
     65      -0.9150      2.00000
     66      -0.7371      2.00000
     67      -0.3898      2.00000
     68      -0.2508      2.00000
     69      -0.1477      2.00000
     70      -0.0491      2.00000
     71      -0.0393      2.00000
     72       0.1005      2.00000
     73       1.4542      2.00000
     74       1.5436      2.00000
     75       1.6369      2.00000
     76       1.7249      2.00000
     77       1.7284      2.00000
     78       1.8417      2.00000
     79       4.4997      0.00000
     80       4.6543      0.00000
     81       4.7773      0.00000
     82       4.9124      0.00000
     83       4.9804      0.00000
     84       5.2030      0.00000
     85       5.2178      0.00000
     86       5.5046      0.00000
     87       5.5411      0.00000
     88       5.6227      0.00000
     89       5.7163      0.00000
     90       5.8299      0.00000
     91       6.2476      0.00000
     92       6.3914      0.00000
     93       6.4133      0.00000
     94       6.4948      0.00000
     95       6.5934      0.00000
     96       6.6310      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4859      2.00000
      2     -59.3796      2.00000
      3     -59.2889      2.00000
      4     -59.2433      2.00000
      5     -59.1968      2.00000
      6     -59.1086      2.00000
      7     -28.4085      2.00000
      8     -28.3062      2.00000
      9     -28.2150      2.00000
     10     -28.1629      2.00000
     11     -28.1231      2.00000
     12     -28.1142      2.00000
     13     -28.0959      2.00000
     14     -28.0322      2.00000
     15     -28.0109      2.00000
     16     -27.9925      2.00000
     17     -27.9197      2.00000
     18     -27.9013      2.00000
     19     -27.8720      2.00000
     20     -27.8537      2.00000
     21     -27.8279      2.00000
     22     -27.8095      2.00000
     23     -27.7403      2.00000
     24     -27.7219      2.00000
     25     -13.2411      2.00000
     26     -13.1125      2.00000
     27     -13.0165      2.00000
     28     -12.9143      2.00000
     29     -12.8879      2.00000
     30     -12.7633      2.00000
     31     -12.4346      2.00000
     32     -12.2740      2.00000
     33     -12.1542      2.00000
     34     -12.0701      2.00000
     35     -12.0367      2.00000
     36     -11.8892      2.00000
     37      -4.9014      2.00000
     38      -4.6571      2.00000
     39      -4.3582      2.00000
     40      -4.1212      2.00000
     41      -3.9978      2.00000
     42      -3.6341      2.00000
     43      -2.3812      2.00000
     44      -1.8928      2.00000
     45      -1.4267      2.00000
     46      -1.3389      2.00000
     47      -0.8070      2.00000
     48      -0.6959      2.00000
     49      -0.6169      2.00000
     50      -0.5257      2.00000
     51      -0.4342      2.00000
     52      -0.4212      2.00000
     53      -0.3843      2.00000
     54      -0.3237      2.00000
     55      -0.1136      2.00000
     56      -0.0384      2.00000
     57       0.0089      2.00000
     58       0.0602      2.00000
     59       0.0969      2.00000
     60       0.1489      2.00000
     61       0.1652      2.00000
     62       0.1898      2.00000
     63       0.2474      2.00000
     64       0.2498      2.00000
     65       0.2811      2.00000
     66       0.2950      2.00000
     67       0.3321      2.00000
     68       0.3875      2.00000
     69       0.4254      2.00000
     70       0.5114      2.00000
     71       0.5171      2.00000
     72       0.6192      2.00000
     73       2.0612      2.00000
     74       2.3172      2.00000
     75       2.4195      2.00000
     76       2.5444      2.00000
     77       2.7363      2.00000
     78       2.9122      2.00000
     79       4.4667      0.00000
     80       4.6265      0.00000
     81       4.6626      0.00000
     82       4.7269      0.00000
     83       4.7792      0.00000
     84       4.8034      0.00000
     85       4.8613      0.00000
     86       4.8966      0.00000
     87       4.9322      0.00000
     88       4.9606      0.00000
     89       5.0254      0.00000
     90       5.0530      0.00000
     91       5.0684      0.00000
     92       5.0905      0.00000
     93       5.1207      0.00000
     94       5.1537      0.00000
     95       5.1995      0.00000
     96       5.2130      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4848      2.00000
      2     -59.3785      2.00000
      3     -59.2879      2.00000
      4     -59.2422      2.00000
      5     -59.1957      2.00000
      6     -59.1075      2.00000
      7     -28.4010      2.00000
      8     -28.2986      2.00000
      9     -28.2074      2.00000
     10     -28.1554      2.00000
     11     -28.1429      2.00000
     12     -28.1155      2.00000
     13     -28.1029      2.00000
     14     -28.0398      2.00000
     15     -28.0247      2.00000
     16     -27.9995      2.00000
     17     -27.9485      2.00000
     18     -27.9083      2.00000
     19     -27.9007      2.00000
     20     -27.8607      2.00000
     21     -27.8567      2.00000
     22     -27.8165      2.00000
     23     -27.7691      2.00000
     24     -27.7289      2.00000
     25     -13.0903      2.00000
     26     -12.9626      2.00000
     27     -12.8672      2.00000
     28     -12.7660      2.00000
     29     -12.7382      2.00000
     30     -12.6157      2.00000
     31     -12.3423      2.00000
     32     -12.1855      2.00000
     33     -12.0696      2.00000
     34     -11.9862      2.00000
     35     -11.9548      2.00000
     36     -11.8103      2.00000
     37      -4.7148      2.00000
     38      -4.4758      2.00000
     39      -4.1854      2.00000
     40      -3.9381      2.00000
     41      -3.8315      2.00000
     42      -3.4674      2.00000
     43      -2.3957      2.00000
     44      -1.9255      2.00000
     45      -1.4979      2.00000
     46      -1.4267      2.00000
     47      -1.3133      2.00000
     48      -1.2285      2.00000
     49      -1.1391      2.00000
     50      -1.0605      2.00000
     51      -1.0344      2.00000
     52      -0.9591      2.00000
     53      -0.9356      2.00000
     54      -0.6936      2.00000
     55      -0.4709      2.00000
     56      -0.3726      2.00000
     57      -0.2740      2.00000
     58      -0.2125      2.00000
     59      -0.1830      2.00000
     60      -0.1441      2.00000
     61      -0.0938      2.00000
     62      -0.0563      2.00000
     63       0.0120      2.00000
     64       0.0385      2.00000
     65       0.1023      2.00000
     66       0.1293      2.00000
     67       0.1416      2.00000
     68       0.1984      2.00000
     69       0.2412      2.00000
     70       0.2662      2.00000
     71       0.2959      2.00000
     72       0.3829      2.00000
     73       2.1145      2.00000
     74       2.3246      2.00000
     75       2.4348      2.00000
     76       2.4772      2.00000
     77       2.6064      2.00000
     78       2.7519      2.00000
     79       4.1455      0.00000
     80       4.3347      0.00000
     81       4.3620      0.00000
     82       4.4611      0.00000
     83       4.5933      0.00000
     84       4.7588      0.00000
     85       4.7699      0.00000
     86       4.8582      0.00000
     87       4.9502      0.00000
     88       4.9979      0.00000
     89       5.0478      0.00000
     90       5.0600      0.00000
     91       5.0764      0.00000
     92       5.0943      0.00000
     93       5.1490      0.00000
     94       5.1765      0.00000
     95       5.2280      0.00000
     96       5.3165      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4833      2.00000
      2     -59.3770      2.00000
      3     -59.2864      2.00000
      4     -59.2408      2.00000
      5     -59.1943      2.00000
      6     -59.1060      2.00000
      7     -28.3908      2.00000
      8     -28.2883      2.00000
      9     -28.1971      2.00000
     10     -28.1813      2.00000
     11     -28.1452      2.00000
     12     -28.1122      2.00000
     13     -28.1053      2.00000
     14     -28.0783      2.00000
     15     -28.0144      2.00000
     16     -28.0089      2.00000
     17     -27.9870      2.00000
     18     -27.9391      2.00000
     19     -27.9177      2.00000
     20     -27.8952      2.00000
     21     -27.8700      2.00000
     22     -27.8258      2.00000
     23     -27.8076      2.00000
     24     -27.7383      2.00000
     25     -12.8755      2.00000
     26     -12.7496      2.00000
     27     -12.6553      2.00000
     28     -12.5558      2.00000
     29     -12.5258      2.00000
     30     -12.4074      2.00000
     31     -12.2104      2.00000
     32     -12.0601      2.00000
     33     -11.9498      2.00000
     34     -11.8672      2.00000
     35     -11.8388      2.00000
     36     -11.6988      2.00000
     37      -4.4552      2.00000
     38      -4.2254      2.00000
     39      -3.9504      2.00000
     40      -3.6858      2.00000
     41      -3.6103      2.00000
     42      -3.2504      2.00000
     43      -2.4513      2.00000
     44      -2.0758      2.00000
     45      -2.0310      2.00000
     46      -1.9307      2.00000
     47      -1.8618      2.00000
     48      -1.7835      2.00000
     49      -1.7569      2.00000
     50      -1.6816      2.00000
     51      -1.6552      2.00000
     52      -1.6138      2.00000
     53      -1.4217      2.00000
     54      -1.2446      2.00000
     55      -0.9772      2.00000
     56      -0.8298      2.00000
     57      -0.7152      2.00000
     58      -0.7071      2.00000
     59      -0.6000      2.00000
     60      -0.4378      2.00000
     61      -0.3045      2.00000
     62      -0.2174      2.00000
     63      -0.1733      2.00000
     64      -0.1094      2.00000
     65      -0.0751      2.00000
     66      -0.0248      2.00000
     67      -0.0200      2.00000
     68       0.0153      2.00000
     69       0.0763      2.00000
     70       0.0915      2.00000
     71       0.1419      2.00000
     72       0.2075      2.00000
     73       2.0979      2.00000
     74       2.2354      2.00000
     75       2.3302      2.00000
     76       2.3701      2.00000
     77       2.4260      2.00000
     78       2.5383      2.00000
     79       3.9044      0.00000
     80       4.1121      0.00000
     81       4.1888      0.00000
     82       4.2922      0.00000
     83       4.4984      0.00000
     84       4.7074      0.00000
     85       4.8432      0.00000
     86       4.9262      0.00000
     87       5.0194      0.00000
     88       5.0967      0.00000
     89       5.1374      0.00000
     90       5.1444      0.00000
     91       5.1513      0.00000
     92       5.2071      0.00000
     93       5.2422      0.00000
     94       5.2821      0.00000
     95       5.3651      0.00000
     96       5.4659      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4817      2.00000
      2     -59.3753      2.00000
      3     -59.2847      2.00000
      4     -59.2391      2.00000
      5     -59.1926      2.00000
      6     -59.1044      2.00000
      7     -28.3792      2.00000
      8     -28.2767      2.00000
      9     -28.2245      2.00000
     10     -28.1855      2.00000
     11     -28.1336      2.00000
     12     -28.1228      2.00000
     13     -28.1217      2.00000
     14     -28.0936      2.00000
     15     -28.0303      2.00000
     16     -28.0195      2.00000
     17     -28.0027      2.00000
     18     -27.9822      2.00000
     19     -27.9386      2.00000
     20     -27.9283      2.00000
     21     -27.8806      2.00000
     22     -27.8510      2.00000
     23     -27.8364      2.00000
     24     -27.7489      2.00000
     25     -12.6117      2.00000
     26     -12.4888      2.00000
     27     -12.3964      2.00000
     28     -12.2997      2.00000
     29     -12.2662      2.00000
     30     -12.1562      2.00000
     31     -12.0469      2.00000
     32     -11.9074      2.00000
     33     -11.8041      2.00000
     34     -11.7225      2.00000
     35     -11.6978      2.00000
     36     -11.5641      2.00000
     37      -4.1562      2.00000
     38      -3.9415      2.00000
     39      -3.6951      2.00000
     40      -3.4025      2.00000
     41      -3.3914      2.00000
     42      -3.0780      2.00000
     43      -2.7907      2.00000
     44      -2.6889      2.00000
     45      -2.6369      2.00000
     46      -2.5686      2.00000
     47      -2.4843      2.00000
     48      -2.4834      2.00000
     49      -2.3774      2.00000
     50      -2.2610      2.00000
     51      -2.1300      2.00000
     52      -2.0937      2.00000
     53      -2.0109      2.00000
     54      -1.8691      2.00000
     55      -1.3766      2.00000
     56      -1.1777      2.00000
     57      -1.0087      2.00000
     58      -1.0017      2.00000
     59      -0.8274      2.00000
     60      -0.6484      2.00000
     61      -0.5754      2.00000
     62      -0.4700      2.00000
     63      -0.3791      2.00000
     64      -0.3140      2.00000
     65      -0.2826      2.00000
     66      -0.2590      2.00000
     67      -0.1959      2.00000
     68      -0.1565      2.00000
     69      -0.0657      2.00000
     70       0.0111      2.00000
     71       0.0278      2.00000
     72       0.1352      2.00000
     73       1.9458      2.00000
     74       2.0413      2.00000
     75       2.1347      2.00000
     76       2.2068      2.00000
     77       2.2263      2.00000
     78       2.3305      2.00000
     79       3.8897      0.00000
     80       4.1060      0.00000
     81       4.2403      0.00000
     82       4.3140      0.00000
     83       4.5432      0.00000
     84       4.7696      0.00000
     85       4.9981      0.00000
     86       5.0887      0.00000
     87       5.1866      0.00000
     88       5.2552      0.00000
     89       5.2585      0.00000
     90       5.3353      0.00000
     91       5.3554      0.00000
     92       5.3597      0.00000
     93       5.4243      0.00000
     94       5.4628      0.00000
     95       5.5518      0.00000
     96       5.6516      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4800      2.00000
      2     -59.3736      2.00000
      3     -59.2830      2.00000
      4     -59.2374      2.00000
      5     -59.1909      2.00000
      6     -59.1027      2.00000
      7     -28.3676      2.00000
      8     -28.2672      2.00000
      9     -28.2649      2.00000
     10     -28.1738      2.00000
     11     -28.1646      2.00000
     12     -28.1334      2.00000
     13     -28.1220      2.00000
     14     -28.0819      2.00000
     15     -28.0732      2.00000
     16     -28.0301      2.00000
     17     -28.0249      2.00000
     18     -27.9910      2.00000
     19     -27.9815      2.00000
     20     -27.9389      2.00000
     21     -27.8939      2.00000
     22     -27.8912      2.00000
     23     -27.8470      2.00000
     24     -27.7595      2.00000
     25     -12.3210      2.00000
     26     -12.2029      2.00000
     27     -12.1132      2.00000
     28     -12.0212      2.00000
     29     -11.9825      2.00000
     30     -11.8986      2.00000
     31     -11.8538      2.00000
     32     -11.7416      2.00000
     33     -11.6463      2.00000
     34     -11.5660      2.00000
     35     -11.5455      2.00000
     36     -11.4198      2.00000
     37      -3.9254      2.00000
     38      -3.7515      2.00000
     39      -3.6307      2.00000
     40      -3.5332      2.00000
     41      -3.3524      2.00000
     42      -3.3524      2.00000
     43      -3.3260      2.00000
     44      -3.2146      2.00000
     45      -3.1291      2.00000
     46      -3.0058      2.00000
     47      -2.9951      2.00000
     48      -2.9256      2.00000
     49      -2.7281      2.00000
     50      -2.6510      2.00000
     51      -2.6383      2.00000
     52      -2.5973      2.00000
     53      -2.4985      2.00000
     54      -2.4017      2.00000
     55      -1.5728      2.00000
     56      -1.3328      2.00000
     57      -1.1311      2.00000
     58      -1.1119      2.00000
     59      -0.9919      2.00000
     60      -0.8313      2.00000
     61      -0.8172      2.00000
     62      -0.7070      2.00000
     63      -0.6063      2.00000
     64      -0.5712      2.00000
     65      -0.5027      2.00000
     66      -0.4042      2.00000
     67      -0.3863      2.00000
     68      -0.2665      2.00000
     69      -0.1719      2.00000
     70      -0.0870      2.00000
     71      -0.0724      2.00000
     72       0.0473      2.00000
     73       1.7596      2.00000
     74       1.8540      2.00000
     75       1.9473      2.00000
     76       2.0236      2.00000
     77       2.0388      2.00000
     78       2.1453      2.00000
     79       4.0967      0.00000
     80       4.3007      0.00000
     81       4.4737      0.00000
     82       4.4938      0.00000
     83       4.7003      0.00000
     84       4.9157      0.00000
     85       5.1421      0.00000
     86       5.3123      0.00000
     87       5.4015      0.00000
     88       5.4057      0.00000
     89       5.4818      0.00000
     90       5.5249      0.00000
     91       5.5864      0.00000
     92       5.6293      0.00000
     93       5.6840      0.00000
     94       5.6918      0.00000
     95       5.7803      0.00000
     96       5.8604      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4785      2.00000
      2     -59.3721      2.00000
      3     -59.2815      2.00000
      4     -59.2359      2.00000
      5     -59.1894      2.00000
      6     -59.1012      2.00000
      7     -28.3573      2.00000
      8     -28.3045      2.00000
      9     -28.2546      2.00000
     10     -28.2020      2.00000
     11     -28.1635      2.00000
     12     -28.1426      2.00000
     13     -28.1118      2.00000
     14     -28.1106      2.00000
     15     -28.0716      2.00000
     16     -28.0622      2.00000
     17     -28.0394      2.00000
     18     -28.0189      2.00000
     19     -27.9807      2.00000
     20     -27.9482      2.00000
     21     -27.9312      2.00000
     22     -27.9004      2.00000
     23     -27.8564      2.00000
     24     -27.7688      2.00000
     25     -12.0352      2.00000
     26     -11.9241      2.00000
     27     -11.8385      2.00000
     28     -11.7576      2.00000
     29     -11.7070      2.00000
     30     -11.6990      2.00000
     31     -11.6263      2.00000
     32     -11.5738      2.00000
     33     -11.4931      2.00000
     34     -11.4166      2.00000
     35     -11.3999      2.00000
     36     -11.2842      2.00000
     37      -4.2157      2.00000
     38      -4.1453      2.00000
     39      -4.0552      2.00000
     40      -3.9610      2.00000
     41      -3.8757      2.00000
     42      -3.8115      2.00000
     43      -3.5767      2.00000
     44      -3.5130      2.00000
     45      -3.4170      2.00000
     46      -3.3280      2.00000
     47      -3.1569      2.00000
     48      -3.1438      2.00000
     49      -3.0785      2.00000
     50      -2.9150      2.00000
     51      -2.7480      2.00000
     52      -2.7284      2.00000
     53      -2.5803      2.00000
     54      -2.3725      2.00000
     55      -1.6115      2.00000
     56      -1.3739      2.00000
     57      -1.2366      2.00000
     58      -1.1434      2.00000
     59      -1.1163      2.00000
     60      -1.0255      2.00000
     61      -0.9662      2.00000
     62      -0.8969      2.00000
     63      -0.7862      2.00000
     64      -0.7755      2.00000
     65      -0.6935      2.00000
     66      -0.5612      2.00000
     67      -0.4991      2.00000
     68      -0.3683      2.00000
     69      -0.2696      2.00000
     70      -0.1822      2.00000
     71      -0.1661      2.00000
     72      -0.0379      2.00000
     73       1.6375      2.00000
     74       1.7339      2.00000
     75       1.8270      2.00000
     76       1.9014      2.00000
     77       1.9184      2.00000
     78       2.0251      2.00000
     79       4.3976      0.00000
     80       4.5760      0.00000
     81       4.7315      0.00000
     82       4.7782      0.00000
     83       4.8880      0.00000
     84       5.0800      0.00000
     85       5.2351      0.00000
     86       5.4105      0.00000
     87       5.5252      0.00000
     88       5.5344      0.00000
     89       5.6445      0.00000
     90       5.7726      0.00000
     91       5.7840      0.00000
     92       5.8802      0.00000
     93       5.9617      0.00000
     94       6.0411      0.00000
     95       6.0595      0.00000
     96       6.1293      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4774      2.00000
      2     -59.3711      2.00000
      3     -59.2805      2.00000
      4     -59.2348      2.00000
      5     -59.1883      2.00000
      6     -59.1001      2.00000
      7     -28.3497      2.00000
      8     -28.3318      2.00000
      9     -28.2470      2.00000
     10     -28.2294      2.00000
     11     -28.1558      2.00000
     12     -28.1495      2.00000
     13     -28.1380      2.00000
     14     -28.1042      2.00000
     15     -28.0895      2.00000
     16     -28.0639      2.00000
     17     -28.0463      2.00000
     18     -28.0463      2.00000
     19     -27.9731      2.00000
     20     -27.9586      2.00000
     21     -27.9551      2.00000
     22     -27.9073      2.00000
     23     -27.8633      2.00000
     24     -27.7757      2.00000
     25     -11.7971      2.00000
     26     -11.6948      2.00000
     27     -11.6188      2.00000
     28     -11.5721      2.00000
     29     -11.5175      2.00000
     30     -11.4819      2.00000
     31     -11.4754      2.00000
     32     -11.4113      2.00000
     33     -11.3562      2.00000
     34     -11.2971      2.00000
     35     -11.2819      2.00000
     36     -11.1780      2.00000
     37      -4.6521      2.00000
     38      -4.5653      2.00000
     39      -4.4777      2.00000
     40      -4.3824      2.00000
     41      -4.3179      2.00000
     42      -4.2366      2.00000
     43      -3.8921      2.00000
     44      -3.8078      2.00000
     45      -3.7225      2.00000
     46      -3.6233      2.00000
     47      -3.5211      2.00000
     48      -3.4396      2.00000
     49      -2.9781      2.00000
     50      -2.8021      2.00000
     51      -2.6469      2.00000
     52      -2.5321      2.00000
     53      -2.4760      2.00000
     54      -2.2591      2.00000
     55      -1.5835      2.00000
     56      -1.3992      2.00000
     57      -1.3155      2.00000
     58      -1.2079      2.00000
     59      -1.1609      2.00000
     60      -1.1529      2.00000
     61      -1.0587      2.00000
     62      -1.0326      2.00000
     63      -0.9143      2.00000
     64      -0.9133      2.00000
     65      -0.8268      2.00000
     66      -0.6724      2.00000
     67      -0.5841      2.00000
     68      -0.4464      2.00000
     69      -0.3439      2.00000
     70      -0.2543      2.00000
     71      -0.2370      2.00000
     72      -0.1026      2.00000
     73       1.5919      2.00000
     74       1.6902      2.00000
     75       1.7833      2.00000
     76       1.8608      2.00000
     77       1.8753      2.00000
     78       1.9861      2.00000
     79       4.6019      0.00000
     80       4.7468      0.00000
     81       4.8648      0.00000
     82       4.9982      0.00000
     83       5.0083      0.00000
     84       5.2266      0.00000
     85       5.2839      0.00000
     86       5.4867      0.00000
     87       5.5991      0.00000
     88       5.6022      0.00000
     89       5.7094      0.00000
     90       5.8334      0.00000
     91       5.9932      0.00000
     92       6.0908      0.00000
     93       6.1553      0.00000
     94       6.2354      0.00000
     95       6.3327      0.00000
     96       6.3566      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3705      2.00000
      3     -59.2799      2.00000
      4     -59.2343      2.00000
      5     -59.1878      2.00000
      6     -59.0995      2.00000
      7     -28.3464      2.00000
      8     -28.3457      2.00000
      9     -28.2440      2.00000
     10     -28.2429      2.00000
     11     -28.1532      2.00000
     12     -28.1526      2.00000
     13     -28.1518      2.00000
     14     -28.1040      2.00000
     15     -28.1002      2.00000
     16     -28.0608      2.00000
     17     -28.0599      2.00000
     18     -28.0500      2.00000
     19     -27.9732      2.00000
     20     -27.9690      2.00000
     21     -27.9588      2.00000
     22     -27.9110      2.00000
     23     -27.8669      2.00000
     24     -27.7794      2.00000
     25     -11.6572      2.00000
     26     -11.5626      2.00000
     27     -11.5094      2.00000
     28     -11.4664      2.00000
     29     -11.4245      2.00000
     30     -11.3757      2.00000
     31     -11.3532      2.00000
     32     -11.3303      2.00000
     33     -11.2650      2.00000
     34     -11.2300      2.00000
     35     -11.2109      2.00000
     36     -11.1193      2.00000
     37      -4.8916      2.00000
     38      -4.8032      2.00000
     39      -4.7156      2.00000
     40      -4.6202      2.00000
     41      -4.5597      2.00000
     42      -4.4755      2.00000
     43      -4.0824      2.00000
     44      -3.9923      2.00000
     45      -3.9054      2.00000
     46      -3.8040      2.00000
     47      -3.7219      2.00000
     48      -3.6321      2.00000
     49      -2.8375      2.00000
     50      -2.6858      2.00000
     51      -2.5586      2.00000
     52      -2.4273      2.00000
     53      -2.4135      2.00000
     54      -2.2065      2.00000
     55      -1.5469      2.00000
     56      -1.4359      2.00000
     57      -1.3341      2.00000
     58      -1.2689      2.00000
     59      -1.2262      2.00000
     60      -1.1582      2.00000
     61      -1.1149      2.00000
     62      -1.0868      2.00000
     63      -0.9877      2.00000
     64      -0.9793      2.00000
     65      -0.8958      2.00000
     66      -0.7321      2.00000
     67      -0.6294      2.00000
     68      -0.4881      2.00000
     69      -0.3833      2.00000
     70      -0.2921      2.00000
     71      -0.2745      2.00000
     72      -0.1368      2.00000
     73       1.5929      2.00000
     74       1.6879      2.00000
     75       1.7811      2.00000
     76       1.8658      2.00000
     77       1.8731      2.00000
     78       1.9877      2.00000
     79       4.6109      0.00000
     80       4.7561      0.00000
     81       4.8774      0.00000
     82       5.0184      0.00000
     83       5.0779      0.00000
     84       5.3037      0.00000
     85       5.3163      0.00000
     86       5.5990      0.00000
     87       5.6330      0.00000
     88       5.6873      0.00000
     89       5.7818      0.00000
     90       5.9079      0.00000
     91       6.0044      0.00000
     92       6.1919      0.00000
     93       6.2991      0.00000
     94       6.3399      0.00000
     95       6.4210      0.00000
     96       6.4708      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4836      2.00000
      2     -59.3772      2.00000
      3     -59.2866      2.00000
      4     -59.2410      2.00000
      5     -59.1945      2.00000
      6     -59.1063      2.00000
      7     -28.3924      2.00000
      8     -28.2899      2.00000
      9     -28.1987      2.00000
     10     -28.1739      2.00000
     11     -28.1468      2.00000
     12     -28.1121      2.00000
     13     -28.1069      2.00000
     14     -28.0709      2.00000
     15     -28.0160      2.00000
     16     -28.0088      2.00000
     17     -27.9796      2.00000
     18     -27.9317      2.00000
     19     -27.9176      2.00000
     20     -27.8878      2.00000
     21     -27.8699      2.00000
     22     -27.8257      2.00000
     23     -27.8002      2.00000
     24     -27.7382      2.00000
     25     -12.9101      2.00000
     26     -12.7839      2.00000
     27     -12.6894      2.00000
     28     -12.5896      2.00000
     29     -12.5600      2.00000
     30     -12.4408      2.00000
     31     -12.2317      2.00000
     32     -12.0802      2.00000
     33     -11.9690      2.00000
     34     -11.8862      2.00000
     35     -11.8573      2.00000
     36     -11.7166      2.00000
     37      -4.4952      2.00000
     38      -4.2636      2.00000
     39      -3.9854      2.00000
     40      -3.7238      2.00000
     41      -3.6418      2.00000
     42      -3.2796      2.00000
     43      -2.4269      2.00000
     44      -2.0012      2.00000
     45      -1.8989      2.00000
     46      -1.8030      2.00000
     47      -1.7290      2.00000
     48      -1.6471      2.00000
     49      -1.6201      2.00000
     50      -1.6089      2.00000
     51      -1.5286      2.00000
     52      -1.5067      2.00000
     53      -1.2683      2.00000
     54      -1.0867      2.00000
     55      -0.9497      2.00000
     56      -0.8373      2.00000
     57      -0.7325      2.00000
     58      -0.7036      2.00000
     59      -0.6323      2.00000
     60      -0.5331      2.00000
     61      -0.2706      2.00000
     62      -0.2112      2.00000
     63      -0.1783      2.00000
     64      -0.1007      2.00000
     65      -0.0797      2.00000
     66      -0.0070      2.00000
     67       0.0136      2.00000
     68       0.0244      2.00000
     69       0.0373      2.00000
     70       0.0954      2.00000
     71       0.1371      2.00000
     72       0.1862      2.00000
     73       2.1500      2.00000
     74       2.2999      2.00000
     75       2.3974      2.00000
     76       2.4274      2.00000
     77       2.4951      2.00000
     78       2.6107      2.00000
     79       3.8956      0.00000
     80       4.0998      0.00000
     81       4.1706      0.00000
     82       4.2666      0.00000
     83       4.4481      0.00000
     84       4.6356      0.00000
     85       4.8168      0.00000
     86       4.8967      0.00000
     87       4.9836      0.00000
     88       5.0663      0.00000
     89       5.1039      0.00000
     90       5.1191      0.00000
     91       5.1641      0.00000
     92       5.1682      0.00000
     93       5.2241      0.00000
     94       5.2523      0.00000
     95       5.3430      0.00000
     96       5.4412      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4820      2.00000
      2     -59.3757      2.00000
      3     -59.2851      2.00000
      4     -59.2395      2.00000
      5     -59.1930      2.00000
      6     -59.1047      2.00000
      7     -28.3818      2.00000
      8     -28.2793      2.00000
      9     -28.2111      2.00000
     10     -28.1881      2.00000
     11     -28.1363      2.00000
     12     -28.1240      2.00000
     13     -28.1083      2.00000
     14     -28.0963      2.00000
     15     -28.0208      2.00000
     16     -28.0169      2.00000
     17     -28.0054      2.00000
     18     -27.9689      2.00000
     19     -27.9295      2.00000
     20     -27.9252      2.00000
     21     -27.8818      2.00000
     22     -27.8377      2.00000
     23     -27.8376      2.00000
     24     -27.7501      2.00000
     25     -12.6743      2.00000
     26     -12.5506      2.00000
     27     -12.4576      2.00000
     28     -12.3602      2.00000
     29     -12.3276      2.00000
     30     -12.2151      2.00000
     31     -12.0857      2.00000
     32     -11.9432      2.00000
     33     -11.8382      2.00000
     34     -11.7563      2.00000
     35     -11.7307      2.00000
     36     -11.5954      2.00000
     37      -4.2179      2.00000
     38      -3.9979      2.00000
     39      -3.7405      2.00000
     40      -3.4547      2.00000
     41      -3.4183      2.00000
     42      -3.0702      2.00000
     43      -2.5705      2.00000
     44      -2.4990      2.00000
     45      -2.4639      2.00000
     46      -2.3735      2.00000
     47      -2.2780      2.00000
     48      -2.2595      2.00000
     49      -2.1646      2.00000
     50      -2.1033      2.00000
     51      -1.8950      2.00000
     52      -1.8865      2.00000
     53      -1.7786      2.00000
     54      -1.6271      2.00000
     55      -1.3977      2.00000
     56      -1.2432      2.00000
     57      -1.1194      2.00000
     58      -1.1149      2.00000
     59      -0.9947      2.00000
     60      -0.8237      2.00000
     61      -0.4922      2.00000
     62      -0.4621      2.00000
     63      -0.3850      2.00000
     64      -0.3184      2.00000
     65      -0.2865      2.00000
     66      -0.2239      2.00000
     67      -0.2187      2.00000
     68      -0.1903      2.00000
     69      -0.1504      2.00000
     70      -0.1160      2.00000
     71      -0.0465      2.00000
     72       0.0052      2.00000
     73       2.1151      2.00000
     74       2.2049      2.00000
     75       2.2984      2.00000
     76       2.3705      2.00000
     77       2.3897      2.00000
     78       2.4890      2.00000
     79       3.7447      0.00000
     80       3.9644      0.00000
     81       4.0941      0.00000
     82       4.1732      0.00000
     83       4.3953      0.00000
     84       4.6074      0.00000
     85       4.9361      0.00000
     86       5.0438      0.00000
     87       5.1233      0.00000
     88       5.1943      0.00000
     89       5.2137      0.00000
     90       5.2915      0.00000
     91       5.3038      0.00000
     92       5.3539      0.00000
     93       5.3816      0.00000
     94       5.4590      0.00000
     95       5.5501      0.00000
     96       5.6428      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4804      2.00000
      2     -59.3741      2.00000
      3     -59.2835      2.00000
      4     -59.2378      2.00000
      5     -59.1913      2.00000
      6     -59.1031      2.00000
      7     -28.3706      2.00000
      8     -28.2680      2.00000
      9     -28.2501      2.00000
     10     -28.1768      2.00000
     11     -28.1474      2.00000
     12     -28.1369      2.00000
     13     -28.1250      2.00000
     14     -28.0849      2.00000
     15     -28.0560      2.00000
     16     -28.0336      2.00000
     17     -28.0078      2.00000
     18     -27.9941      2.00000
     19     -27.9643      2.00000
     20     -27.9424      2.00000
     21     -27.8947      2.00000
     22     -27.8766      2.00000
     23     -27.8506      2.00000
     24     -27.7630      2.00000
     25     -12.4010      2.00000
     26     -12.2813      2.00000
     27     -12.1907      2.00000
     28     -12.0971      2.00000
     29     -12.0601      2.00000
     30     -11.9644      2.00000
     31     -11.9101      2.00000
     32     -11.7861      2.00000
     33     -11.6884      2.00000
     34     -11.6078      2.00000
     35     -11.5860      2.00000
     36     -11.4579      2.00000
     37      -3.9365      2.00000
     38      -3.7364      2.00000
     39      -3.5217      2.00000
     40      -3.3092      2.00000
     41      -3.2032      2.00000
     42      -3.1626      2.00000
     43      -3.1127      2.00000
     44      -3.0270      2.00000
     45      -2.9291      2.00000
     46      -2.8601      2.00000
     47      -2.8597      2.00000
     48      -2.7816      2.00000
     49      -2.6096      2.00000
     50      -2.4965      2.00000
     51      -2.4075      2.00000
     52      -2.3694      2.00000
     53      -2.3065      2.00000
     54      -2.1876      2.00000
     55      -1.6866      2.00000
     56      -1.4896      2.00000
     57      -1.3313      2.00000
     58      -1.3047      2.00000
     59      -1.1906      2.00000
     60      -1.0264      2.00000
     61      -0.7557      2.00000
     62      -0.6978      2.00000
     63      -0.6240      2.00000
     64      -0.5492      2.00000
     65      -0.5121      2.00000
     66      -0.4695      2.00000
     67      -0.4432      2.00000
     68      -0.4052      2.00000
     69      -0.3635      2.00000
     70      -0.3283      2.00000
     71      -0.2596      2.00000
     72      -0.1773      2.00000
     73       2.0001      2.00000
     74       2.0910      2.00000
     75       2.1838      2.00000
     76       2.2659      2.00000
     77       2.2756      2.00000
     78       2.3825      2.00000
     79       3.8093      0.00000
     80       4.0297      0.00000
     81       4.2096      0.00000
     82       4.2500      0.00000
     83       4.4882      0.00000
     84       4.7223      0.00000
     85       5.0744      0.00000
     86       5.2306      0.00000
     87       5.3313      0.00000
     88       5.3429      0.00000
     89       5.4279      0.00000
     90       5.4860      0.00000
     91       5.5457      0.00000
     92       5.6523      0.00000
     93       5.6579      0.00000
     94       5.7387      0.00000
     95       5.8222      0.00000
     96       5.9062      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4789      2.00000
      2     -59.3725      2.00000
      3     -59.2819      2.00000
      4     -59.2363      2.00000
      5     -59.1898      2.00000
      6     -59.1016      2.00000
      7     -28.3600      2.00000
      8     -28.2864      2.00000
      9     -28.2573      2.00000
     10     -28.1838      2.00000
     11     -28.1661      2.00000
     12     -28.1490      2.00000
     13     -28.1145      2.00000
     14     -28.0924      2.00000
     15     -28.0743      2.00000
     16     -28.0458      2.00000
     17     -28.0441      2.00000
     18     -28.0007      2.00000
     19     -27.9834      2.00000
     20     -27.9546      2.00000
     21     -27.9131      2.00000
     22     -27.9068      2.00000
     23     -27.8627      2.00000
     24     -27.7752      2.00000
     25     -12.1165      2.00000
     26     -12.0029      2.00000
     27     -11.9158      2.00000
     28     -11.8300      2.00000
     29     -11.7845      2.00000
     30     -11.7528      2.00000
     31     -11.6886      2.00000
     32     -11.6220      2.00000
     33     -11.5347      2.00000
     34     -11.4567      2.00000
     35     -11.4387      2.00000
     36     -11.3198      2.00000
     37      -3.9271      2.00000
     38      -3.8583      2.00000
     39      -3.7716      2.00000
     40      -3.6756      2.00000
     41      -3.5596      2.00000
     42      -3.5221      2.00000
     43      -3.4439      2.00000
     44      -3.3554      2.00000
     45      -3.2514      2.00000
     46      -3.1615      2.00000
     47      -3.1079      2.00000
     48      -2.9101      2.00000
     49      -2.8894      2.00000
     50      -2.8110      2.00000
     51      -2.8036      2.00000
     52      -2.7003      2.00000
     53      -2.5803      2.00000
     54      -2.4165      2.00000
     55      -1.7878      2.00000
     56      -1.5808      2.00000
     57      -1.4470      2.00000
     58      -1.3772      2.00000
     59      -1.3263      2.00000
     60      -1.1741      2.00000
     61      -0.9920      2.00000
     62      -0.9144      2.00000
     63      -0.8419      2.00000
     64      -0.7631      2.00000
     65      -0.7166      2.00000
     66      -0.6819      2.00000
     67      -0.6498      2.00000
     68      -0.6011      2.00000
     69      -0.5670      2.00000
     70      -0.5249      2.00000
     71      -0.4584      2.00000
     72      -0.3539      2.00000
     73       1.9059      2.00000
     74       1.9991      2.00000
     75       2.0922      2.00000
     76       2.1706      2.00000
     77       2.1837      2.00000
     78       2.2907      2.00000
     79       4.0767      0.00000
     80       4.2804      0.00000
     81       4.4821      0.00000
     82       4.4941      0.00000
     83       4.7071      0.00000
     84       4.9462      0.00000
     85       5.2063      0.00000
     86       5.3811      0.00000
     87       5.4820      0.00000
     88       5.4890      0.00000
     89       5.5914      0.00000
     90       5.7228      0.00000
     91       5.8346      0.00000
     92       5.9309      0.00000
     93       6.0317      0.00000
     94       6.0775      0.00000
     95       6.1243      0.00000
     96       6.2336      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4776      2.00000
      2     -59.3713      2.00000
      3     -59.2807      2.00000
      4     -59.2351      2.00000
      5     -59.1886      2.00000
      6     -59.1003      2.00000
      7     -28.3514      2.00000
      8     -28.3157      2.00000
      9     -28.2486      2.00000
     10     -28.2132      2.00000
     11     -28.1589      2.00000
     12     -28.1575      2.00000
     13     -28.1218      2.00000
     14     -28.1058      2.00000
     15     -28.0733      2.00000
     16     -28.0656      2.00000
     17     -28.0558      2.00000
     18     -28.0301      2.00000
     19     -27.9747      2.00000
     20     -27.9645      2.00000
     21     -27.9424      2.00000
     22     -27.9167      2.00000
     23     -27.8727      2.00000
     24     -27.7851      2.00000
     25     -11.8573      2.00000
     26     -11.7518      2.00000
     27     -11.6716      2.00000
     28     -11.6139      2.00000
     29     -11.5638      2.00000
     30     -11.5373      2.00000
     31     -11.5082      2.00000
     32     -11.4486      2.00000
     33     -11.3899      2.00000
     34     -11.3235      2.00000
     35     -11.3079      2.00000
     36     -11.2002      2.00000
     37      -4.3726      2.00000
     38      -4.2945      2.00000
     39      -4.2054      2.00000
     40      -4.1114      2.00000
     41      -4.0403      2.00000
     42      -3.9662      2.00000
     43      -3.7014      2.00000
     44      -3.6275      2.00000
     45      -3.5441      2.00000
     46      -3.4486      2.00000
     47      -3.3215      2.00000
     48      -3.2598      2.00000
     49      -3.0278      2.00000
     50      -2.8421      2.00000
     51      -2.6810      2.00000
     52      -2.5827      2.00000
     53      -2.5079      2.00000
     54      -2.2904      2.00000
     55      -1.7873      2.00000
     56      -1.6258      2.00000
     57      -1.5254      2.00000
     58      -1.4159      2.00000
     59      -1.4065      2.00000
     60      -1.2724      2.00000
     61      -1.1794      2.00000
     62      -1.0882      2.00000
     63      -1.0083      2.00000
     64      -0.9317      2.00000
     65      -0.8737      2.00000
     66      -0.8449      2.00000
     67      -0.8170      2.00000
     68      -0.7510      2.00000
     69      -0.7266      2.00000
     70      -0.6858      2.00000
     71      -0.6128      2.00000
     72      -0.5061      2.00000
     73       1.8664      2.00000
     74       1.9640      2.00000
     75       2.0571      2.00000
     76       2.1325      2.00000
     77       2.1487      2.00000
     78       2.2576      2.00000
     79       4.4429      0.00000
     80       4.6227      0.00000
     81       4.7918      0.00000
     82       4.8668      0.00000
     83       4.9786      0.00000
     84       5.1828      0.00000
     85       5.3417      0.00000
     86       5.4758      0.00000
     87       5.5802      0.00000
     88       5.6183      0.00000
     89       5.6873      0.00000
     90       5.8450      0.00000
     91       5.9181      0.00000
     92       6.0374      0.00000
     93       6.1373      0.00000
     94       6.1689      0.00000
     95       6.2316      0.00000
     96       6.3792      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3705      2.00000
      3     -59.2799      2.00000
      4     -59.2343      2.00000
      5     -59.1878      2.00000
      6     -59.0995      2.00000
      7     -28.3457      2.00000
      8     -28.3345      2.00000
      9     -28.2429      2.00000
     10     -28.2322      2.00000
     11     -28.1654      2.00000
     12     -28.1518      2.00000
     13     -28.1407      2.00000
     14     -28.1002      2.00000
     15     -28.0922      2.00000
     16     -28.0622      2.00000
     17     -28.0599      2.00000
     18     -28.0490      2.00000
     19     -27.9710      2.00000
     20     -27.9691      2.00000
     21     -27.9614      2.00000
     22     -27.9231      2.00000
     23     -27.8791      2.00000
     24     -27.7916      2.00000
     25     -11.6690      2.00000
     26     -11.5724      2.00000
     27     -11.5154      2.00000
     28     -11.4729      2.00000
     29     -11.4273      2.00000
     30     -11.3821      2.00000
     31     -11.3621      2.00000
     32     -11.3325      2.00000
     33     -11.2679      2.00000
     34     -11.2310      2.00000
     35     -11.2115      2.00000
     36     -11.1186      2.00000
     37      -4.6976      2.00000
     38      -4.6110      2.00000
     39      -4.5232      2.00000
     40      -4.4283      2.00000
     41      -4.3655      2.00000
     42      -4.2835      2.00000
     43      -3.9600      2.00000
     44      -3.8765      2.00000
     45      -3.7915      2.00000
     46      -3.6919      2.00000
     47      -3.6039      2.00000
     48      -3.5222      2.00000
     49      -2.8556      2.00000
     50      -2.6994      2.00000
     51      -2.5662      2.00000
     52      -2.4320      2.00000
     53      -2.4147      2.00000
     54      -2.2054      2.00000
     55      -1.7582      2.00000
     56      -1.6651      2.00000
     57      -1.5640      2.00000
     58      -1.4641      2.00000
     59      -1.4167      2.00000
     60      -1.3265      2.00000
     61      -1.3023      2.00000
     62      -1.2043      2.00000
     63      -1.1051      2.00000
     64      -1.0484      2.00000
     65      -0.9597      2.00000
     66      -0.9475      2.00000
     67      -0.9317      2.00000
     68      -0.8423      2.00000
     69      -0.8241      2.00000
     70      -0.7901      2.00000
     71      -0.7039      2.00000
     72      -0.6176      2.00000
     73       1.8700      2.00000
     74       1.9733      2.00000
     75       2.0666      2.00000
     76       2.1451      2.00000
     77       2.1594      2.00000
     78       2.2755      2.00000
     79       4.7482      0.00000
     80       4.8952      0.00000
     81       5.0248      0.00000
     82       5.1744      0.00000
     83       5.1970      0.00000
     84       5.3411      0.00000
     85       5.4751      0.00000
     86       5.5432      0.00000
     87       5.6330      0.00000
     88       5.7287      0.00000
     89       5.7515      0.00000
     90       5.8821      0.00000
     91       5.9071      0.00000
     92       6.0366      0.00000
     93       6.1456      0.00000
     94       6.1738      0.00000
     95       6.2464      0.00000
     96       6.2523      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4766      2.00000
      2     -59.3702      2.00000
      3     -59.2796      2.00000
      4     -59.2340      2.00000
      5     -59.1875      2.00000
      6     -59.0992      2.00000
      7     -28.3438      2.00000
      8     -28.3411      2.00000
      9     -28.2409      2.00000
     10     -28.2388      2.00000
     11     -28.1676      2.00000
     12     -28.1498      2.00000
     13     -28.1473      2.00000
     14     -28.0988      2.00000
     15     -28.0982      2.00000
     16     -28.0645      2.00000
     17     -28.0579      2.00000
     18     -28.0556      2.00000
     19     -27.9732      2.00000
     20     -27.9680      2.00000
     21     -27.9671      2.00000
     22     -27.9254      2.00000
     23     -27.8814      2.00000
     24     -27.7938      2.00000
     25     -11.5984      2.00000
     26     -11.5067      2.00000
     27     -11.4674      2.00000
     28     -11.4179      2.00000
     29     -11.3862      2.00000
     30     -11.3262      2.00000
     31     -11.2981      2.00000
     32     -11.2929      2.00000
     33     -11.2245      2.00000
     34     -11.1976      2.00000
     35     -11.1723      2.00000
     36     -11.0892      2.00000
     37      -4.8124      2.00000
     38      -4.7246      2.00000
     39      -4.6368      2.00000
     40      -4.5418      2.00000
     41      -4.4806      2.00000
     42      -4.3971      2.00000
     43      -4.0542      2.00000
     44      -3.9680      2.00000
     45      -3.8820      2.00000
     46      -3.7815      2.00000
     47      -3.7020      2.00000
     48      -3.6161      2.00000
     49      -2.7824      2.00000
     50      -2.6390      2.00000
     51      -2.5192      2.00000
     52      -2.3822      2.00000
     53      -2.3808      2.00000
     54      -2.1794      2.00000
     55      -1.7449      2.00000
     56      -1.6771      2.00000
     57      -1.5764      2.00000
     58      -1.4779      2.00000
     59      -1.4189      2.00000
     60      -1.3481      2.00000
     61      -1.3412      2.00000
     62      -1.2477      2.00000
     63      -1.1312      2.00000
     64      -1.0947      2.00000
     65      -0.9929      2.00000
     66      -0.9826      2.00000
     67      -0.9624      2.00000
     68      -0.8802      2.00000
     69      -0.8561      2.00000
     70      -0.8217      2.00000
     71      -0.7302      2.00000
     72      -0.6631      2.00000
     73       1.8799      2.00000
     74       1.9843      2.00000
     75       2.0778      2.00000
     76       2.1596      2.00000
     77       2.1711      2.00000
     78       2.2908      2.00000
     79       4.8359      0.00000
     80       4.9651      0.00000
     81       5.0859      0.00000
     82       5.2388      0.00000
     83       5.3207      0.00000
     84       5.4240      0.00000
     85       5.5423      0.00000
     86       5.5890      0.00000
     87       5.6634      0.00000
     88       5.7693      0.00000
     89       5.8357      0.00000
     90       5.8627      0.00000
     91       5.9548      0.00000
     92       6.0819      0.00000
     93       6.1293      0.00000
     94       6.2027      0.00000
     95       6.2601      0.00000
     96       6.3406      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4806      2.00000
      2     -59.3742      2.00000
      3     -59.2836      2.00000
      4     -59.2380      2.00000
      5     -59.1915      2.00000
      6     -59.1033      2.00000
      7     -28.3716      2.00000
      8     -28.2690      2.00000
      9     -28.2430      2.00000
     10     -28.1778      2.00000
     11     -28.1403      2.00000
     12     -28.1392      2.00000
     13     -28.1261      2.00000
     14     -28.0860      2.00000
     15     -28.0489      2.00000
     16     -28.0360      2.00000
     17     -28.0007      2.00000
     18     -27.9951      2.00000
     19     -27.9571      2.00000
     20     -27.9447      2.00000
     21     -27.8970      2.00000
     22     -27.8695      2.00000
     23     -27.8529      2.00000
     24     -27.7653      2.00000
     25     -12.4284      2.00000
     26     -12.3082      2.00000
     27     -12.2173      2.00000
     28     -12.1232      2.00000
     29     -12.0867      2.00000
     30     -11.9882      2.00000
     31     -11.9283      2.00000
     32     -11.8013      2.00000
     33     -11.7028      2.00000
     34     -11.6221      2.00000
     35     -11.5999      2.00000
     36     -11.4710      2.00000
     37      -3.9481      2.00000
     38      -3.7423      2.00000
     39      -3.5121      2.00000
     40      -3.2272      2.00000
     41      -3.1856      2.00000
     42      -3.0846      2.00000
     43      -2.9958      2.00000
     44      -2.9162      2.00000
     45      -2.8449      2.00000
     46      -2.7941      2.00000
     47      -2.7771      2.00000
     48      -2.6764      2.00000
     49      -2.5853      2.00000
     50      -2.3756      2.00000
     51      -2.2980      2.00000
     52      -2.2314      2.00000
     53      -2.1876      2.00000
     54      -2.0667      2.00000
     55      -1.7603      2.00000
     56      -1.5859      2.00000
     57      -1.4464      2.00000
     58      -1.4230      2.00000
     59      -1.3080      2.00000
     60      -1.1452      2.00000
     61      -0.8206      2.00000
     62      -0.7327      2.00000
     63      -0.6898      2.00000
     64      -0.6369      2.00000
     65      -0.5421      2.00000
     66      -0.5272      2.00000
     67      -0.4989      2.00000
     68      -0.4312      2.00000
     69      -0.4234      2.00000
     70      -0.3880      2.00000
     71      -0.3109      2.00000
     72      -0.1587      2.00000
     73       2.1073      2.00000
     74       2.1988      2.00000
     75       2.2909      2.00000
     76       2.3762      2.00000
     77       2.3831      2.00000
     78       2.4914      2.00000
     79       3.6734      0.00000
     80       3.9034      0.00000
     81       4.0902      0.00000
     82       4.1384      0.00000
     83       4.3907      0.00000
     84       4.6324      0.00000
     85       5.0431      0.00000
     86       5.1914      0.00000
     87       5.2933      0.00000
     88       5.3106      0.00000
     89       5.3920      0.00000
     90       5.4679      0.00000
     91       5.5030      0.00000
     92       5.6442      0.00000
     93       5.6665      0.00000
     94       5.7557      0.00000
     95       5.8338      0.00000
     96       5.9249      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4791      2.00000
      2     -59.3727      2.00000
      3     -59.2821      2.00000
      4     -59.2365      2.00000
      5     -59.1900      2.00000
      6     -59.1018      2.00000
      7     -28.3614      2.00000
      8     -28.2737      2.00000
      9     -28.2587      2.00000
     10     -28.1711      2.00000
     11     -28.1676      2.00000
     12     -28.1555      2.00000
     13     -28.1159      2.00000
     14     -28.0797      2.00000
     15     -28.0757      2.00000
     16     -28.0523      2.00000
     17     -28.0314      2.00000
     18     -27.9879      2.00000
     19     -27.9848      2.00000
     20     -27.9610      2.00000
     21     -27.9133      2.00000
     22     -27.9003      2.00000
     23     -27.8692      2.00000
     24     -27.7816      2.00000
     25     -12.1594      2.00000
     26     -12.0445      2.00000
     27     -11.9567      2.00000
     28     -11.8691      2.00000
     29     -11.8254      2.00000
     30     -11.7808      2.00000
     31     -11.7229      2.00000
     32     -11.6459      2.00000
     33     -11.5562      2.00000
     34     -11.4777      2.00000
     35     -11.4590      2.00000
     36     -11.3384      2.00000
     37      -3.7797      2.00000
     38      -3.6214      2.00000
     39      -3.5680      2.00000
     40      -3.4572      2.00000
     41      -3.3639      2.00000
     42      -3.3208      2.00000
     43      -3.3014      2.00000
     44      -3.2511      2.00000
     45      -3.1578      2.00000
     46      -3.0583      2.00000
     47      -2.9972      2.00000
     48      -2.8832      2.00000
     49      -2.7727      2.00000
     50      -2.6804      2.00000
     51      -2.6619      2.00000
     52      -2.6376      2.00000
     53      -2.5316      2.00000
     54      -2.4205      2.00000
     55      -1.9538      2.00000
     56      -1.7706      2.00000
     57      -1.6411      2.00000
     58      -1.5914      2.00000
     59      -1.5223      2.00000
     60      -1.3741      2.00000
     61      -1.1881      2.00000
     62      -1.0919      2.00000
     63      -0.9996      2.00000
     64      -0.9068      2.00000
     65      -0.8949      2.00000
     66      -0.8620      2.00000
     67      -0.7593      2.00000
     68      -0.7353      2.00000
     69      -0.6286      2.00000
     70      -0.6158      2.00000
     71      -0.5040      2.00000
     72      -0.3413      2.00000
     73       2.0935      2.00000
     74       2.1912      2.00000
     75       2.2835      2.00000
     76       2.3660      2.00000
     77       2.3764      2.00000
     78       2.4876      2.00000
     79       3.8103      0.00000
     80       4.0336      0.00000
     81       4.2678      0.00000
     82       4.2689      0.00000
     83       4.5345      0.00000
     84       4.8073      0.00000
     85       5.1336      0.00000
     86       5.2964      0.00000
     87       5.3899      0.00000
     88       5.4019      0.00000
     89       5.4841      0.00000
     90       5.6043      0.00000
     91       5.8895      0.00000
     92       6.0305      0.00000
     93       6.1016      0.00000
     94       6.1194      0.00000
     95       6.2057      0.00000
     96       6.2718      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4778      2.00000
      2     -59.3714      2.00000
      3     -59.2808      2.00000
      4     -59.2352      2.00000
      5     -59.1887      2.00000
      6     -59.1005      2.00000
      7     -28.3524      2.00000
      8     -28.2997      2.00000
      9     -28.2497      2.00000
     10     -28.1972      2.00000
     11     -28.1704      2.00000
     12     -28.1585      2.00000
     13     -28.1069      2.00000
     14     -28.1058      2.00000
     15     -28.0673      2.00000
     16     -28.0666      2.00000
     17     -28.0574      2.00000
     18     -28.0141      2.00000
     19     -27.9760      2.00000
     20     -27.9758      2.00000
     21     -27.9282      2.00000
     22     -27.9264      2.00000
     23     -27.8842      2.00000
     24     -27.7966      2.00000
     25     -11.8977      2.00000
     26     -11.7901      2.00000
     27     -11.7080      2.00000
     28     -11.6427      2.00000
     29     -11.5941      2.00000
     30     -11.5745      2.00000
     31     -11.5299      2.00000
     32     -11.4744      2.00000
     33     -11.4103      2.00000
     34     -11.3408      2.00000
     35     -11.3244      2.00000
     36     -11.2145      2.00000
     37      -4.0721      2.00000
     38      -4.0120      2.00000
     39      -3.9188      2.00000
     40      -3.8269      2.00000
     41      -3.7463      2.00000
     42      -3.6866      2.00000
     43      -3.5152      2.00000
     44      -3.4485      2.00000
     45      -3.3632      2.00000
     46      -3.2793      2.00000
     47      -3.1192      2.00000
     48      -3.1105      2.00000
     49      -3.0230      2.00000
     50      -2.8508      2.00000
     51      -2.7038      2.00000
     52      -2.6327      2.00000
     53      -2.5518      2.00000
     54      -2.3570      2.00000
     55      -2.0093      2.00000
     56      -1.8624      2.00000
     57      -1.7645      2.00000
     58      -1.6796      2.00000
     59      -1.6614      2.00000
     60      -1.5274      2.00000
     61      -1.5059      2.00000
     62      -1.3987      2.00000
     63      -1.3025      2.00000
     64      -1.1953      2.00000
     65      -1.1707      2.00000
     66      -1.0789      2.00000
     67      -1.0549      2.00000
     68      -0.9136      2.00000
     69      -0.7956      2.00000
     70      -0.7950      2.00000
     71      -0.6819      2.00000
     72      -0.5212      2.00000
     73       2.1095      2.00000
     74       2.2038      2.00000
     75       2.2969      2.00000
     76       2.3728      2.00000
     77       2.3884      2.00000
     78       2.4944      2.00000
     79       4.1452      0.00000
     80       4.3442      0.00000
     81       4.5494      0.00000
     82       4.6128      0.00000
     83       4.7911      0.00000
     84       5.0532      0.00000
     85       5.2111      0.00000
     86       5.3342      0.00000
     87       5.4355      0.00000
     88       5.4670      0.00000
     89       5.5322      0.00000
     90       5.6790      0.00000
     91       6.1504      0.00000
     92       6.2786      0.00000
     93       6.3562      0.00000
     94       6.4475      0.00000
     95       6.5226      0.00000
     96       6.5447      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3705      2.00000
      3     -59.2799      2.00000
      4     -59.2343      2.00000
      5     -59.1878      2.00000
      6     -59.0995      2.00000
      7     -28.3457      2.00000
      8     -28.3187      2.00000
      9     -28.2429      2.00000
     10     -28.2162      2.00000
     11     -28.1817      2.00000
     12     -28.1518      2.00000
     13     -28.1248      2.00000
     14     -28.1002      2.00000
     15     -28.0786      2.00000
     16     -28.0763      2.00000
     17     -28.0599      2.00000
     18     -28.0331      2.00000
     19     -27.9874      2.00000
     20     -27.9691      2.00000
     21     -27.9454      2.00000
     22     -27.9395      2.00000
     23     -27.8956      2.00000
     24     -27.8080      2.00000
     25     -11.6821      2.00000
     26     -11.5833      2.00000
     27     -11.5226      2.00000
     28     -11.4803      2.00000
     29     -11.4305      2.00000
     30     -11.3891      2.00000
     31     -11.3720      2.00000
     32     -11.3349      2.00000
     33     -11.2711      2.00000
     34     -11.2320      2.00000
     35     -11.2122      2.00000
     36     -11.1178      2.00000
     37      -4.4177      2.00000
     38      -4.3394      2.00000
     39      -4.2504      2.00000
     40      -4.1570      2.00000
     41      -4.0897      2.00000
     42      -4.0147      2.00000
     43      -3.7859      2.00000
     44      -3.7149      2.00000
     45      -3.6331      2.00000
     46      -3.5361      2.00000
     47      -3.4376      2.00000
     48      -3.3729      2.00000
     49      -2.8825      2.00000
     50      -2.7270      2.00000
     51      -2.5952      2.00000
     52      -2.4484      2.00000
     53      -2.4460      2.00000
     54      -2.2527      2.00000
     55      -2.0264      2.00000
     56      -1.9365      2.00000
     57      -1.8428      2.00000
     58      -1.7511      2.00000
     59      -1.7282      2.00000
     60      -1.7250      2.00000
     61      -1.6324      2.00000
     62      -1.5989      2.00000
     63      -1.4939      2.00000
     64      -1.3850      2.00000
     65      -1.3838      2.00000
     66      -1.2490      2.00000
     67      -1.2081      2.00000
     68      -1.0451      2.00000
     69      -0.9299      2.00000
     70      -0.9167      2.00000
     71      -0.8222      2.00000
     72      -0.6726      2.00000
     73       2.1498      2.00000
     74       2.2520      2.00000
     75       2.3452      2.00000
     76       2.4194      2.00000
     77       2.4372      2.00000
     78       2.5494      2.00000
     79       4.5811      0.00000
     80       4.7422      0.00000
     81       4.8956      0.00000
     82       5.0559      0.00000
     83       5.0600      0.00000
     84       5.1591      0.00000
     85       5.3150      0.00000
     86       5.4244      0.00000
     87       5.4769      0.00000
     88       5.5046      0.00000
     89       5.5662      0.00000
     90       5.7311      0.00000
     91       6.0116      0.00000
     92       6.1588      0.00000
     93       6.2903      0.00000
     94       6.4292      0.00000
     95       6.5268      0.00000
     96       6.6026      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4763      2.00000
      2     -59.3700      2.00000
      3     -59.2794      2.00000
      4     -59.2338      2.00000
      5     -59.1872      2.00000
      6     -59.0990      2.00000
      7     -28.3422      2.00000
      8     -28.3286      2.00000
      9     -28.2393      2.00000
     10     -28.2262      2.00000
     11     -28.1878      2.00000
     12     -28.1482      2.00000
     13     -28.1348      2.00000
     14     -28.0967      2.00000
     15     -28.0862      2.00000
     16     -28.0847      2.00000
     17     -28.0563      2.00000
     18     -28.0430      2.00000
     19     -27.9934      2.00000
     20     -27.9655      2.00000
     21     -27.9554      2.00000
     22     -27.9455      2.00000
     23     -27.9016      2.00000
     24     -27.8140      2.00000
     25     -11.5563      2.00000
     26     -11.4661      2.00000
     27     -11.4358      2.00000
     28     -11.3837      2.00000
     29     -11.3534      2.00000
     30     -11.2909      2.00000
     31     -11.2609      2.00000
     32     -11.2574      2.00000
     33     -11.1941      2.00000
     34     -11.1712      2.00000
     35     -11.1392      2.00000
     36     -11.0638      2.00000
     37      -4.6101      2.00000
     38      -4.5242      2.00000
     39      -4.4363      2.00000
     40      -4.3420      2.00000
     41      -4.2781      2.00000
     42      -4.1976      2.00000
     43      -3.9520      2.00000
     44      -3.8760      2.00000
     45      -3.7913      2.00000
     46      -3.6927      2.00000
     47      -3.6131      2.00000
     48      -3.5366      2.00000
     49      -2.7621      2.00000
     50      -2.6234      2.00000
     51      -2.5084      2.00000
     52      -2.3795      2.00000
     53      -2.3503      2.00000
     54      -2.1891      2.00000
     55      -2.0566      2.00000
     56      -1.9773      2.00000
     57      -1.9096      2.00000
     58      -1.8393      2.00000
     59      -1.7795      2.00000
     60      -1.7440      2.00000
     61      -1.7300      2.00000
     62      -1.6557      2.00000
     63      -1.5668      2.00000
     64      -1.4910      2.00000
     65      -1.4668      2.00000
     66      -1.3347      2.00000
     67      -1.2822      2.00000
     68      -1.1144      2.00000
     69      -1.0029      2.00000
     70      -0.9803      2.00000
     71      -0.8982      2.00000
     72      -0.7661      2.00000
     73       2.1891      2.00000
     74       2.2995      2.00000
     75       2.3938      2.00000
     76       2.4713      2.00000
     77       2.4879      2.00000
     78       2.6101      2.00000
     79       4.8945      0.00000
     80       5.0328      0.00000
     81       5.1345      0.00000
     82       5.2124      0.00000
     83       5.2710      0.00000
     84       5.3785      0.00000
     85       5.4634      0.00000
     86       5.4877      0.00000
     87       5.5221      0.00000
     88       5.5803      0.00000
     89       5.6266      0.00000
     90       5.7949      0.00000
     91       5.9978      0.00000
     92       6.0979      0.00000
     93       6.1916      0.00000
     94       6.2710      0.00000
     95       6.3486      0.00000
     96       6.3976      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4778      2.00000
      2     -59.3715      2.00000
      3     -59.2809      2.00000
      4     -59.2353      2.00000
      5     -59.1888      2.00000
      6     -59.1005      2.00000
      7     -28.3528      2.00000
      8     -28.2926      2.00000
      9     -28.2500      2.00000
     10     -28.1901      2.00000
     11     -28.1759      2.00000
     12     -28.1589      2.00000
     13     -28.1073      2.00000
     14     -28.0987      2.00000
     15     -28.0728      2.00000
     16     -28.0670      2.00000
     17     -28.0503      2.00000
     18     -28.0069      2.00000
     19     -27.9815      2.00000
     20     -27.9762      2.00000
     21     -27.9336      2.00000
     22     -27.9193      2.00000
     23     -27.8897      2.00000
     24     -27.8021      2.00000
     25     -11.9119      2.00000
     26     -11.8036      2.00000
     27     -11.7209      2.00000
     28     -11.6532      2.00000
     29     -11.6044      2.00000
     30     -11.5876      2.00000
     31     -11.5377      2.00000
     32     -11.4833      2.00000
     33     -11.4171      2.00000
     34     -11.3468      2.00000
     35     -11.3301      2.00000
     36     -11.2194      2.00000
     37      -3.9262      2.00000
     38      -3.8717      2.00000
     39      -3.7804      2.00000
     40      -3.6877      2.00000
     41      -3.6020      2.00000
     42      -3.5548      2.00000
     43      -3.4379      2.00000
     44      -3.3598      2.00000
     45      -3.2730      2.00000
     46      -3.2168      2.00000
     47      -3.1041      2.00000
     48      -3.0057      2.00000
     49      -2.9738      2.00000
     50      -2.8364      2.00000
     51      -2.7149      2.00000
     52      -2.6622      2.00000
     53      -2.5835      2.00000
     54      -2.4257      2.00000
     55      -2.0924      2.00000
     56      -1.9618      2.00000
     57      -1.8732      2.00000
     58      -1.8105      2.00000
     59      -1.7731      2.00000
     60      -1.6722      2.00000
     61      -1.6460      2.00000
     62      -1.5732      2.00000
     63      -1.4839      2.00000
     64      -1.3853      2.00000
     65      -1.3590      2.00000
     66      -1.2550      2.00000
     67      -1.0686      2.00000
     68      -0.9048      2.00000
     69      -0.7857      2.00000
     70      -0.7773      2.00000
     71      -0.6683      2.00000
     72      -0.5082      2.00000
     73       2.2095      2.00000
     74       2.3042      2.00000
     75       2.3972      2.00000
     76       2.4733      2.00000
     77       2.4892      2.00000
     78       2.5945      2.00000
     79       4.0007      0.00000
     80       4.2097      0.00000
     81       4.4320      0.00000
     82       4.4920      0.00000
     83       4.6944      0.00000
     84       4.9814      0.00000
     85       5.1334      0.00000
     86       5.2581      0.00000
     87       5.3646      0.00000
     88       5.3954      0.00000
     89       5.4592      0.00000
     90       5.5959      0.00000
     91       6.3241      0.00000
     92       6.3911      0.00000
     93       6.4756      0.00000
     94       6.5531      0.00000
     95       6.5789      0.00000
     96       6.6366      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3705      2.00000
      3     -59.2799      2.00000
      4     -59.2343      2.00000
      5     -59.1878      2.00000
      6     -59.0995      2.00000
      7     -28.3457      2.00000
      8     -28.3058      2.00000
      9     -28.2429      2.00000
     10     -28.2033      2.00000
     11     -28.1947      2.00000
     12     -28.1518      2.00000
     13     -28.1119      2.00000
     14     -28.1002      2.00000
     15     -28.0917      2.00000
     16     -28.0634      2.00000
     17     -28.0599      2.00000
     18     -28.0201      2.00000
     19     -28.0004      2.00000
     20     -27.9691      2.00000
     21     -27.9525      2.00000
     22     -27.9325      2.00000
     23     -27.9086      2.00000
     24     -27.8210      2.00000
     25     -11.6905      2.00000
     26     -11.5904      2.00000
     27     -11.5274      2.00000
     28     -11.4851      2.00000
     29     -11.4328      2.00000
     30     -11.3933      2.00000
     31     -11.3784      2.00000
     32     -11.3365      2.00000
     33     -11.2732      2.00000
     34     -11.2327      2.00000
     35     -11.2127      2.00000
     36     -11.1173      2.00000
     37      -4.1647      2.00000
     38      -4.1048      2.00000
     39      -4.0130      2.00000
     40      -3.9212      2.00000
     41      -3.8490      2.00000
     42      -3.7879      2.00000
     43      -3.6341      2.00000
     44      -3.5746      2.00000
     45      -3.5006      2.00000
     46      -3.4061      2.00000
     47      -3.2954      2.00000
     48      -3.2581      2.00000
     49      -2.9203      2.00000
     50      -2.7716      2.00000
     51      -2.6518      2.00000
     52      -2.5409      2.00000
     53      -2.4743      2.00000
     54      -2.4090      2.00000
     55      -2.1685      2.00000
     56      -2.1214      2.00000
     57      -2.0483      2.00000
     58      -2.0124      2.00000
     59      -1.9587      2.00000
     60      -1.9534      2.00000
     61      -1.9260      2.00000
     62      -1.8603      2.00000
     63      -1.8225      2.00000
     64      -1.7627      2.00000
     65      -1.7463      2.00000
     66      -1.6395      2.00000
     67      -1.1931      2.00000
     68      -1.0384      2.00000
     69      -0.9253      2.00000
     70      -0.8968      2.00000
     71      -0.8150      2.00000
     72      -0.6650      2.00000
     73       2.3443      2.00000
     74       2.4378      2.00000
     75       2.5308      2.00000
     76       2.6027      2.00000
     77       2.6219      2.00000
     78       2.7241      2.00000
     79       4.3633      0.00000
     80       4.5305      0.00000
     81       4.6962      0.00000
     82       4.8561      0.00000
     83       4.8874      0.00000
     84       5.0018      0.00000
     85       5.1628      0.00000
     86       5.2263      0.00000
     87       5.3217      0.00000
     88       5.3385      0.00000
     89       5.4423      0.00000
     90       5.5947      0.00000
     91       6.3432      0.00000
     92       6.4659      0.00000
     93       6.5399      0.00000
     94       6.6415      0.00000
     95       6.7258      0.00000
     96       6.7428      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3698      2.00000
      3     -59.2792      2.00000
      4     -59.2336      2.00000
      5     -59.1871      2.00000
      6     -59.0989      2.00000
      7     -28.3411      2.00000
      8     -28.3132      2.00000
      9     -28.2383      2.00000
     10     -28.2108      2.00000
     11     -28.2083      2.00000
     12     -28.1472      2.00000
     13     -28.1193      2.00000
     14     -28.1052      2.00000
     15     -28.0956      2.00000
     16     -28.0709      2.00000
     17     -28.0553      2.00000
     18     -28.0276      2.00000
     19     -28.0140      2.00000
     20     -27.9660      2.00000
     21     -27.9645      2.00000
     22     -27.9400      2.00000
     23     -27.9222      2.00000
     24     -27.8346      2.00000
     25     -11.5321      2.00000
     26     -11.4423      2.00000
     27     -11.4161      2.00000
     28     -11.3635      2.00000
     29     -11.3319      2.00000
     30     -11.2701      2.00000
     31     -11.2398      2.00000
     32     -11.2331      2.00000
     33     -11.1751      2.00000
     34     -11.1541      2.00000
     35     -11.1172      2.00000
     36     -11.0469      2.00000
     37      -4.3391      2.00000
     38      -4.2617      2.00000
     39      -4.1737      2.00000
     40      -4.0812      2.00000
     41      -4.0119      2.00000
     42      -3.9417      2.00000
     43      -3.8119      2.00000
     44      -3.7562      2.00000
     45      -3.6716      2.00000
     46      -3.5756      2.00000
     47      -3.4947      2.00000
     48      -3.4350      2.00000
     49      -2.8031      2.00000
     50      -2.6805      2.00000
     51      -2.5893      2.00000
     52      -2.5073      2.00000
     53      -2.3919      2.00000
     54      -2.3782      2.00000
     55      -2.3668      2.00000
     56      -2.2884      2.00000
     57      -2.2241      2.00000
     58      -2.1678      2.00000
     59      -2.1134      2.00000
     60      -2.0518      2.00000
     61      -2.0324      2.00000
     62      -2.0078      2.00000
     63      -1.9811      2.00000
     64      -1.9379      2.00000
     65      -1.8738      2.00000
     66      -1.8081      2.00000
     67      -1.2707      2.00000
     68      -1.1233      2.00000
     69      -1.0194      2.00000
     70      -0.9735      2.00000
     71      -0.9176      2.00000
     72      -0.7825      2.00000
     73       2.4649      2.00000
     74       2.5710      2.00000
     75       2.6644      2.00000
     76       2.7384      2.00000
     77       2.7570      2.00000
     78       2.8725      2.00000
     79       4.7402      0.00000
     80       4.8342      0.00000
     81       4.9236      0.00000
     82       4.9651      0.00000
     83       5.0439      0.00000
     84       5.1764      0.00000
     85       5.2755      0.00000
     86       5.2829      0.00000
     87       5.3074      0.00000
     88       5.3968      0.00000
     89       5.4766      0.00000
     90       5.6146      0.00000
     91       6.0606      0.00000
     92       6.1513      0.00000
     93       6.2715      0.00000
     94       6.3806      0.00000
     95       6.4099      0.00000
     96       6.4797      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4759      2.00000
      2     -59.3696      2.00000
      3     -59.2790      2.00000
      4     -59.2334      2.00000
      5     -59.1869      2.00000
      6     -59.0986      2.00000
      7     -28.3395      2.00000
      8     -28.3155      2.00000
      9     -28.2367      2.00000
     10     -28.2132      2.00000
     11     -28.2131      2.00000
     12     -28.1456      2.00000
     13     -28.1217      2.00000
     14     -28.1102      2.00000
     15     -28.0940      2.00000
     16     -28.0732      2.00000
     17     -28.0537      2.00000
     18     -28.0299      2.00000
     19     -28.0189      2.00000
     20     -27.9709      2.00000
     21     -27.9628      2.00000
     22     -27.9423      2.00000
     23     -27.9271      2.00000
     24     -27.8395      2.00000
     25     -11.4728      2.00000
     26     -11.3927      2.00000
     27     -11.3749      2.00000
     28     -11.3319      2.00000
     29     -11.2834      2.00000
     30     -11.2370      2.00000
     31     -11.1923      2.00000
     32     -11.1808      2.00000
     33     -11.1450      2.00000
     34     -11.1259      2.00000
     35     -11.0809      2.00000
     36     -11.0200      2.00000
     37      -4.4027      2.00000
     38      -4.3180      2.00000
     39      -4.2310      2.00000
     40      -4.1379      2.00000
     41      -4.0694      2.00000
     42      -3.9953      2.00000
     43      -3.8791      2.00000
     44      -3.8214      2.00000
     45      -3.7343      2.00000
     46      -3.6380      2.00000
     47      -3.5656      2.00000
     48      -3.4996      2.00000
     49      -2.7773      2.00000
     50      -2.6287      2.00000
     51      -2.5716      2.00000
     52      -2.5131      2.00000
     53      -2.4756      2.00000
     54      -2.3907      2.00000
     55      -2.3447      2.00000
     56      -2.3314      2.00000
     57      -2.3093      2.00000
     58      -2.2187      2.00000
     59      -2.1934      2.00000
     60      -2.0781      2.00000
     61      -2.0747      2.00000
     62      -2.0564      2.00000
     63      -1.9941      2.00000
     64      -1.9703      2.00000
     65      -1.8929      2.00000
     66      -1.8369      2.00000
     67      -1.2979      2.00000
     68      -1.1512      2.00000
     69      -1.0530      2.00000
     70      -0.9998      2.00000
     71      -0.9538      2.00000
     72      -0.8283      2.00000
     73       2.5187      2.00000
     74       2.6303      2.00000
     75       2.7249      2.00000
     76       2.8021      2.00000
     77       2.8192      2.00000
     78       2.9431      2.00000
     79       4.7802      0.00000
     80       4.8897      0.00000
     81       4.9659      0.00000
     82       5.0672      0.00000
     83       5.2558      0.00000
     84       5.2794      0.00000
     85       5.2982      0.00000
     86       5.3573      0.00000
     87       5.4500      0.00000
     88       5.5305      0.00000
     89       5.5672      0.00000
     90       5.6352      0.00000
     91       5.8466      0.00000
     92       5.9057      0.00000
     93       6.0607      0.00000
     94       6.1538      0.00000
     95       6.2460      0.00000
     96       6.3173      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4761      2.00000
      2     -59.3698      2.00000
      3     -59.2792      2.00000
      4     -59.2336      2.00000
      5     -59.1870      2.00000
      6     -59.0988      2.00000
      7     -28.3408      2.00000
      8     -28.3051      2.00000
      9     -28.2380      2.00000
     10     -28.2181      2.00000
     11     -28.2026      2.00000
     12     -28.1468      2.00000
     13     -28.1152      2.00000
     14     -28.1112      2.00000
     15     -28.0953      2.00000
     16     -28.0627      2.00000
     17     -28.0549      2.00000
     18     -28.0239      2.00000
     19     -28.0195      2.00000
     20     -27.9759      2.00000
     21     -27.9641      2.00000
     22     -27.9321      2.00000
     23     -27.9318      2.00000
     24     -27.8445      2.00000
     25     -11.5244      2.00000
     26     -11.4345      2.00000
     27     -11.4094      2.00000
     28     -11.3567      2.00000
     29     -11.3246      2.00000
     30     -11.2632      2.00000
     31     -11.2326      2.00000
     32     -11.2251      2.00000
     33     -11.1685      2.00000
     34     -11.1481      2.00000
     35     -11.1095      2.00000
     36     -11.0409      2.00000
     37      -4.1788      2.00000
     38      -4.1153      2.00000
     39      -4.0282      2.00000
     40      -3.9355      2.00000
     41      -3.8615      2.00000
     42      -3.8049      2.00000
     43      -3.7324      2.00000
     44      -3.6930      2.00000
     45      -3.6096      2.00000
     46      -3.5135      2.00000
     47      -3.4332      2.00000
     48      -3.3875      2.00000
     49      -2.8747      2.00000
     50      -2.7901      2.00000
     51      -2.6860      2.00000
     52      -2.6616      2.00000
     53      -2.5566      2.00000
     54      -2.5243      2.00000
     55      -2.4505      2.00000
     56      -2.4032      2.00000
     57      -2.3580      2.00000
     58      -2.2958      2.00000
     59      -2.2234      2.00000
     60      -2.1681      2.00000
     61      -2.1647      2.00000
     62      -2.1543      2.00000
     63      -2.0953      2.00000
     64      -2.0251      2.00000
     65      -1.9866      2.00000
     66      -1.9519      2.00000
     67      -1.2591      2.00000
     68      -1.1243      2.00000
     69      -1.0220      2.00000
     70      -0.9700      2.00000
     71      -0.9223      2.00000
     72      -0.7878      2.00000
     73       2.5904      2.00000
     74       2.6899      2.00000
     75       2.7819      2.00000
     76       2.8545      2.00000
     77       2.8737      2.00000
     78       2.9799      2.00000
     79       4.6557      0.00000
     80       4.7130      0.00000
     81       4.8260      0.00000
     82       4.8487      0.00000
     83       4.9400      0.00000
     84       5.0676      0.00000
     85       5.1444      0.00000
     86       5.1952      0.00000
     87       5.2008      0.00000
     88       5.2780      0.00000
     89       5.3565      0.00000
     90       5.5097      0.00000
     91       6.1093      0.00000
     92       6.2661      0.00000
     93       6.3801      0.00000
     94       6.4010      0.00000
     95       6.4714      0.00000
     96       6.5402      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4757      2.00000
      2     -59.3694      2.00000
      3     -59.2788      2.00000
      4     -59.2332      2.00000
      5     -59.1867      2.00000
      6     -59.0984      2.00000
      7     -28.3381      2.00000
      8     -28.3012      2.00000
      9     -28.2353      2.00000
     10     -28.2341      2.00000
     11     -28.1988      2.00000
     12     -28.1442      2.00000
     13     -28.1311      2.00000
     14     -28.1073      2.00000
     15     -28.0927      2.00000
     16     -28.0589      2.00000
     17     -28.0523      2.00000
     18     -28.0398      2.00000
     19     -28.0156      2.00000
     20     -27.9918      2.00000
     21     -27.9614      2.00000
     22     -27.9480      2.00000
     23     -27.9280      2.00000
     24     -27.8604      2.00000
     25     -11.4284      2.00000
     26     -11.3592      2.00000
     27     -11.3390      2.00000
     28     -11.3057      2.00000
     29     -11.2442      2.00000
     30     -11.2107      2.00000
     31     -11.1532      2.00000
     32     -11.1405      2.00000
     33     -11.1194      2.00000
     34     -11.1013      2.00000
     35     -11.0506      2.00000
     36     -10.9946      2.00000
     37      -4.1530      2.00000
     38      -4.0801      2.00000
     39      -3.9982      2.00000
     40      -3.9070      2.00000
     41      -3.8238      2.00000
     42      -3.7866      2.00000
     43      -3.7736      2.00000
     44      -3.7550      2.00000
     45      -3.6612      2.00000
     46      -3.5651      2.00000
     47      -3.5084      2.00000
     48      -3.4565      2.00000
     49      -3.0035      2.00000
     50      -2.9720      2.00000
     51      -2.8880      2.00000
     52      -2.7991      2.00000
     53      -2.7021      2.00000
     54      -2.6674      2.00000
     55      -2.6659      2.00000
     56      -2.5994      2.00000
     57      -2.4976      2.00000
     58      -2.4286      2.00000
     59      -2.3819      2.00000
     60      -2.2594      2.00000
     61      -2.1969      2.00000
     62      -2.1965      2.00000
     63      -2.1574      2.00000
     64      -2.1024      2.00000
     65      -2.0185      2.00000
     66      -1.9603      2.00000
     67      -1.2863      2.00000
     68      -1.1678      2.00000
     69      -1.0755      2.00000
     70      -1.0076      2.00000
     71      -0.9814      2.00000
     72      -0.8629      2.00000
     73       2.7765      2.00000
     74       2.8816      2.00000
     75       2.9744      2.00000
     76       3.0517      2.00000
     77       3.0669      2.00000
     78       3.1835      2.00000
     79       4.6756      0.00000
     80       4.7306      0.00000
     81       4.8093      0.00000
     82       4.9044      0.00000
     83       5.0648      0.00000
     84       5.1086      0.00000
     85       5.1095      0.00000
     86       5.1463      0.00000
     87       5.2437      0.00000
     88       5.2919      0.00000
     89       5.3704      0.00000
     90       5.3961      0.00000
     91       5.7885      0.00000
     92       5.9962      0.00000
     93       6.0799      0.00000
     94       6.2574      0.00000
     95       6.2925      0.00000
     96       6.3437      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4756      2.00000
      2     -59.3692      2.00000
      3     -59.2786      2.00000
      4     -59.2330      2.00000
      5     -59.1865      2.00000
      6     -59.0983      2.00000
      7     -28.3371      2.00000
      8     -28.2923      2.00000
      9     -28.2478      2.00000
     10     -28.2342      2.00000
     11     -28.1899      2.00000
     12     -28.1448      2.00000
     13     -28.1431      2.00000
     14     -28.0984      2.00000
     15     -28.0916      2.00000
     16     -28.0535      2.00000
     17     -28.0512      2.00000
     18     -28.0499      2.00000
     19     -28.0067      2.00000
     20     -28.0055      2.00000
     21     -27.9617      2.00000
     22     -27.9604      2.00000
     23     -27.9191      2.00000
     24     -27.8741      2.00000
     25     -11.3901      2.00000
     26     -11.3343      2.00000
     27     -11.3140      2.00000
     28     -11.2806      2.00000
     29     -11.2169      2.00000
     30     -11.1864      2.00000
     31     -11.1255      2.00000
     32     -11.1082      2.00000
     33     -11.0958      2.00000
     34     -11.0825      2.00000
     35     -11.0309      2.00000
     36     -10.9734      2.00000
     37      -3.9842      2.00000
     38      -3.9721      2.00000
     39      -3.8817      2.00000
     40      -3.7880      2.00000
     41      -3.7441      2.00000
     42      -3.7253      2.00000
     43      -3.6733      2.00000
     44      -3.6688      2.00000
     45      -3.6270      2.00000
     46      -3.5129      2.00000
     47      -3.5071      2.00000
     48      -3.4674      2.00000
     49      -3.2287      2.00000
     50      -3.2183      2.00000
     51      -3.1316      2.00000
     52      -3.0294      2.00000
     53      -2.9333      2.00000
     54      -2.9127      2.00000
     55      -2.7884      2.00000
     56      -2.6852      2.00000
     57      -2.5950      2.00000
     58      -2.5140      2.00000
     59      -2.3933      2.00000
     60      -2.3449      2.00000
     61      -2.2337      2.00000
     62      -2.2089      2.00000
     63      -2.1854      2.00000
     64      -2.1212      2.00000
     65      -2.0325      2.00000
     66      -1.9675      2.00000
     67      -1.2846      2.00000
     68      -1.1849      2.00000
     69      -1.0951      2.00000
     70      -1.0188      2.00000
     71      -1.0034      2.00000
     72      -0.8939      2.00000
     73       2.9341      2.00000
     74       3.0318      2.00000
     75       3.1239      2.00000
     76       3.2046      2.00000
     77       3.2149      2.00000
     78       3.3290      2.00000
     79       4.6106      0.00000
     80       4.6799      0.00000
     81       4.7643      0.00000
     82       4.8593      0.00000
     83       4.9247      0.00000
     84       5.0275      0.00000
     85       5.0471      0.00000
     86       5.0950      0.00000
     87       5.1333      0.00000
     88       5.1746      0.00000
     89       5.2058      0.00000
     90       5.3009      0.00000
     91       5.8960      0.00000
     92       6.0132      0.00000
     93       6.0408      0.00000
     94       6.1907      0.00000
     95       6.2519      0.00000
     96       6.3928      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  69.437  -0.000   0.081   0.000  -0.000   0.109   0.000
 69.437  73.263  -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   0.488   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.857  -0.942  -0.000  -1.267   0.000   0.000   0.489  -0.000   0.000  -0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.488   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000   0.000   0.171   0.000   0.000  -0.045  -0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.509   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    1.3509: real time    1.3533
    FORLOC:  cpu time    0.0187: real time    0.0187
    FORNL :  cpu time    6.1610: real time    6.1732
    STRESS:  cpu time   18.5092: real time   18.5437
    FORCOR:  cpu time    0.0908: real time    0.0909
    FORHAR:  cpu time    0.0294: real time    0.0295
    MIXING:  cpu time    0.0058: real time    0.0058
    OFIELD:  cpu time    0.0001: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.10905

 E6    (eV) :    -2.0067
 E8    (eV) :    -3.1024
 % E8        : 60.72
    FORVDW:  cpu time    0.0629: real time    0.0636

  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  221169.27903221169.27903************    -0.00000     0.00000    -0.00000
  Hartree223822.21310223822.21310************     0.00000    -0.00000     0.00000
  E(xc)    -663.64998  -663.64998  -665.31570    -0.00000     0.00000    -0.00000
  Local  ************************447961.18141    -0.00013     0.00000    -0.00000
  n-local  1360.39318  1369.26921  1381.58776   -25.96633     0.19883    -0.02337
  augment  -408.20337  -408.20321  -408.97033     0.00014     0.00000    -0.00000
  Kinetic  2334.33677  2385.00243  2319.79606   -73.44084    -0.57015    -1.94900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65226    -4.65226    -4.24915    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16439    42.16439    45.84671     0.00000     0.00000     0.00000
  in kB      75.76927    75.76927    82.38638     0.00000     0.00000     0.00000
  external pressure =       77.97 kB  Pullay stress =        0.00 kB


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

  length of vectors
     3.539272129  3.539272129 82.187316729     0.326253675  0.326253675  0.012167328


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.727E-07 -.332E-07 0.394E+04   0.757E-07 -.422E-07 -.394E+04   -.347E-17 -.677E-17 0.809E+00   0.901E-08 -.520E-08 -.472E-01
   0.108E-06 -.207E-07 0.262E+04   0.794E-07 -.443E-07 -.262E+04   -.208E-16 0.136E-16 -.116E+01   0.658E-08 -.380E-08 0.394E-01
   -.773E-06 0.415E-06 0.243E+04   -.151E-06 0.889E-07 -.244E+04   -.867E-18 0.239E-17 0.110E+01   0.730E-08 -.421E-08 -.414E-01
   -.697E-06 0.407E-06 0.111E+04   -.154E-06 0.904E-07 -.111E+04   0.000E+00 0.275E-16 -.113E+01   0.780E-08 -.450E-08 0.414E-01
   0.907E-06 -.590E-06 0.930E+03   0.818E-07 -.458E-07 -.933E+03   -.163E-17 0.130E-17 0.108E+01   0.740E-08 -.427E-08 -.432E-01
   0.928E-06 -.557E-06 -.389E+03   0.795E-07 -.443E-07 0.392E+03   0.000E+00 -.280E-16 -.115E+01   0.779E-08 -.450E-08 0.420E-01
   0.603E-07 -.110E-06 -.572E+03   0.737E-07 -.411E-07 0.570E+03   0.108E-17 0.184E-17 0.108E+01   0.789E-08 -.456E-08 -.458E-01
   0.121E-06 -.935E-07 -.189E+04   0.792E-07 -.442E-07 0.189E+04   -.694E-17 -.230E-18 -.113E+01   0.795E-08 -.459E-08 0.425E-01
   -.748E-06 0.374E-06 -.208E+04   -.151E-06 0.886E-07 0.207E+04   -.651E-18 0.217E-17 0.108E+01   0.775E-08 -.447E-08 -.453E-01
   -.755E-06 0.437E-06 -.339E+04   -.148E-06 0.872E-07 0.340E+04   0.104E-16 -.140E-16 -.729E+00   0.116E-07 -.672E-08 0.556E-01
   0.927E-06 -.552E-06 -.703E+03   0.765E-07 -.426E-07 0.700E+03   -.347E-17 0.709E-17 0.749E+00   0.107E-07 -.620E-08 -.512E-01
   0.983E-06 -.527E-06 -.202E+04   0.757E-07 -.422E-07 0.202E+04   0.347E-17 0.678E-17 -.803E+00   0.113E-07 -.655E-08 0.499E-01
   -.285E-05 0.161E-05 0.563E+04   -.152E-06 0.849E-07 -.563E+04   0.000E+00 0.589E-21 0.291E-02   -.129E-07 0.743E-08 -.129E-01
   0.285E-05 -.167E-05 0.304E+04   0.297E-06 -.175E-06 -.304E+04   -.104E-16 -.629E-20 -.310E-01   -.102E-07 0.586E-08 -.146E-03
   -.623E-07 0.190E-07 0.464E+03   -.153E-06 0.852E-07 -.464E+03   0.694E-17 0.693E-17 -.255E-01   -.115E-07 0.665E-08 -.163E-04
   -.286E-05 0.164E-05 -.211E+04   -.153E-06 0.855E-07 0.211E+04   -.139E-16 0.139E-16 -.281E-01   -.824E-08 0.476E-08 -.147E-02
   0.288E-05 -.164E-05 -.469E+04   0.297E-06 -.174E-06 0.469E+04   0.347E-17 0.139E-16 -.338E-01   -.706E-08 0.408E-08 0.150E-01
   -.512E-07 0.391E-07 -.233E+04   -.152E-06 0.849E-07 0.233E+04   0.139E-16 0.231E-20 0.114E-01   -.156E-07 0.901E-08 -.172E-02
 -----------------------------------------------------------------------------------------------
   0.103E-05 -.850E-06 0.310E+00   0.730E-13 -.272E-12 0.000E+00   -.229E-16 0.484E-16 -.326E+00   0.378E-07 -.218E-07 -.444E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845        -0.000000     -0.000000     -1.943170
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751543
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.719503
      1.76964      1.02170     15.67418         0.000000      0.000000      1.750475
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.741315
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.736858
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.742944
      0.00000      0.00000     29.50328         0.000000      0.000000      1.746429
      1.76964      1.02170     32.76406        -0.000000     -0.000000     -1.765669
      1.76964      1.02170     36.41728         0.000000      0.000000      2.018289
     -0.00000      2.04340     52.66285         0.000000     -0.000000     -2.034513
     -0.00000      2.04340     56.32253         0.000000      0.000000      1.967065
      1.76964      1.02170      6.96105         0.000000     -0.000000     -0.041513
     -0.00000      2.04340     13.84784        -0.000000      0.000000      0.002095
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000323
      1.76964      1.02170     27.67690        -0.000000     -0.000000     -0.008114
     -0.00000      2.04340     34.59107        -0.000000     -0.000000     -0.041051
      0.00000      0.00000     54.49002         0.000000      0.000000      0.065361
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.020998


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54686000 eV

  energy  without entropy=     -107.54685999  energy(sigma->0) =     -107.54685999
 


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


    POTLOK:  cpu time    0.2919: real time    0.2923


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


     LOOP+:  cpu time  688.1602: real time  689.6226
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.435
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.442
    4        1.513   2.850   0.078   4.440
    5        1.511   2.853   0.077   4.442
    6        1.513   2.850   0.078   4.440
    7        1.511   2.853   0.077   4.442
    8        1.513   2.850   0.078   4.440
    9        1.511   2.853   0.077   4.442
   10        1.510   2.854   0.074   4.438
   11        1.510   2.854   0.074   4.437
   12        1.509   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   112995. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4666. 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):      699.186
                            User time (sec):      671.696
                          System time (sec):       27.490
                         Elapsed time (sec):      701.090
  
                   Maximum memory used (kb):      237928.
                   Average memory used (kb):           0.
  
                          Minor page faults:        87899
                          Major page faults:            0
                 Voluntary context switches:          617
