 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:04:03
 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_d11             
  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  0.616-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.661-  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  0.639-  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_d11             

 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  0.61643149
   0.33333333  0.66666667  0.66095998
   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  0.63866326
 
 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 50.66285025
  -0.00000000  2.04339972 54.32252757
   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 52.49001938
 


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


 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   :       9902.53 KBytes
  max/ min on nodes  :       2520.27       2427.23


 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   112993. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4664. 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    0.0018: real time    0.0022


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


    POTLOK:  cpu time    0.1102: real time    0.1119
    SETDIJ:  cpu time    0.3753: real time    0.3791
     EDDAV:  cpu time   26.5625: real time   26.6202
       DOS:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   27.0505: real time   27.1136

 eigenvalue-minimisations  :  8528
 total energy-change (2. order) : 0.1236256E+04  (-0.6607229E+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  =    225810.53007774
  -Hartree energ DENC   =   -236305.51851871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934606
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00981515
  eigenvalues    EBANDS =      -864.26606171
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1236.25635031 eV

  energy without entropy =     1236.26616546  energy(sigma->0) =     1236.26125788


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




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


     EDDAV:  cpu time   28.1904: real time   28.2504
       DOS:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   28.1919: real time   28.2519

 eigenvalue-minimisations  :  9072
 total energy-change (2. order) :-0.1232768E+04  (-0.1201989E+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  =    225810.53007774
  -Hartree energ DENC   =   -236305.51851871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934606
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00153183
  eigenvalues    EBANDS =     -2097.04221272
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.48848262 eV

  energy without entropy =        3.49001444  energy(sigma->0) =        3.48924853


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




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


     EDDAV:  cpu time   26.3393: real time   26.4017
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   26.3401: real time   26.4025

 eigenvalue-minimisations  :  8400
 total energy-change (2. order) :-0.1065973E+03  (-0.1057321E+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  =    225810.53007774
  -Hartree energ DENC   =   -236305.51851871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934606
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.64107859
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.10885142 eV

  energy without entropy =     -103.10885142  energy(sigma->0) =     -103.10885142


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




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


     EDDAV:  cpu time   29.3352: real time   29.3983
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time   29.3360: real time   29.3991

 eigenvalue-minimisations  :  9552
 total energy-change (2. order) :-0.4252817E+01  (-0.4233787E+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  =    225810.53007774
  -Hartree energ DENC   =   -236305.51851871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934606
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.89389564
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.36166847 eV

  energy without entropy =     -107.36166847  energy(sigma->0) =     -107.36166847


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




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


     EDDAV:  cpu time   30.0168: real time   30.0819
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.5949: real time    0.5959
    MIXING:  cpu time    0.0036: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time   30.6160: real time   30.6822

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.1271933E+00  (-0.1269767E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.8333384 magnetization 

 Broyden mixing:
  rms(total) = 0.23316E+01    rms(broyden)= 0.23316E+01
  rms(prec ) = 0.23356E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236305.51851871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68934606
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.02108891
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48886174 eV

  energy without entropy =     -107.48886174  energy(sigma->0) =     -107.48886174


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




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


    POTLOK:  cpu time    0.0942: real time    0.0944
    SETDIJ:  cpu time    0.2203: real time    0.2206
     EDDAV:  cpu time   25.6929: real time   25.7472
       DOS:  cpu time    0.0007: real time    0.0006
    CHARGE:  cpu time    0.6183: real time    0.6194
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   26.6285: real time   26.6844

 eigenvalue-minimisations  :  8352
 total energy-change (2. order) : 0.1859033E+01  (-0.1141887E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.7748099 magnetization 

 Broyden mixing:
  rms(total) = 0.18668E+01    rms(broyden)= 0.18668E+01
  rms(prec ) = 0.18700E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4083
  4.4083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236341.39508551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33120755
  PAW double counting   =      9723.14364371    -9267.05959809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.88957426
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62982920 eV

  energy without entropy =     -105.62982920  energy(sigma->0) =     -105.62982920


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




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


    POTLOK:  cpu time    0.0766: real time    0.0767
    SETDIJ:  cpu time    0.2245: real time    0.2248
     EDDAV:  cpu time   25.1598: real time   25.2123
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6468: real time    0.6480
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time   26.1114: real time   26.1655

 eigenvalue-minimisations  :  8128
 total energy-change (2. order) : 0.2918870E+01  (-0.1168587E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4599883 magnetization 

 Broyden mixing:
  rms(total) = 0.72038E+00    rms(broyden)= 0.72038E+00
  rms(prec ) = 0.72194E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9579
  1.3586  6.5572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236426.46489093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07267678
  PAW double counting   =     10747.12204261   -10294.95508316
  entropy T*S    EENTRO =        -0.00000010
  eigenvalues    EBANDS =     -2075.72528225
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71095965 eV

  energy without entropy =     -102.71095954  energy(sigma->0) =     -102.71095959


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




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


    POTLOK:  cpu time    0.0749: real time    0.0764
    SETDIJ:  cpu time    0.2179: real time    0.2202
     EDDAV:  cpu time   26.6413: real time   26.6972
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.6845: real time    0.6859
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   27.6233: real time   27.6842

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) : 0.3329436E-01  (-0.3309622E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2175972 magnetization 

 Broyden mixing:
  rms(total) = 0.49105E+00    rms(broyden)= 0.49105E+00
  rms(prec ) = 0.49238E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5226
  8.1288  1.2195  1.2195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236409.93441606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49152544
  PAW double counting   =     11408.50296290   -10958.16777158
  entropy T*S    EENTRO =        -0.00001125
  eigenvalues    EBANDS =     -2089.80953214
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67766529 eV

  energy without entropy =     -102.67765403  energy(sigma->0) =     -102.67765966


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




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


    POTLOK:  cpu time    0.0874: real time    0.0876
    SETDIJ:  cpu time    0.2291: real time    0.2294
     EDDAV:  cpu time   29.3100: real time   29.3704
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.7178: real time    0.7193
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   30.3492: real time   30.4116

 eigenvalue-minimisations  :  9760
 total energy-change (2. order) :-0.1506922E+00  (-0.4681248E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0888775 magnetization 

 Broyden mixing:
  rms(total) = 0.36062E+00    rms(broyden)= 0.36062E+00
  rms(prec ) = 0.36246E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4559
  9.1175  1.0443  1.8310  1.8310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236402.73443121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32930866
  PAW double counting   =     11851.62842540   -11401.97526250
  entropy T*S    EENTRO =        -0.00001207
  eigenvalues    EBANDS =     -2096.31596319
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.82835751 eV

  energy without entropy =     -102.82834544  energy(sigma->0) =     -102.82835148


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




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


    POTLOK:  cpu time    0.0786: real time    0.0788
    SETDIJ:  cpu time    0.2104: real time    0.2106
     EDDAV:  cpu time   25.1966: real time   25.2480
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7114: real time    0.7128
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   26.2042: real time   26.2574

 eigenvalue-minimisations  :  8256
 total energy-change (2. order) : 0.1739343E+00  (-0.1500623E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1245144 magnetization 

 Broyden mixing:
  rms(total) = 0.24654E+00    rms(broyden)= 0.24654E+00
  rms(prec ) = 0.24795E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6885
  9.8563  4.5941  2.0127  0.9897  0.9897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236390.94415859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56746569
  PAW double counting   =     12189.59840203   -11739.46788131
  entropy T*S    EENTRO =        -0.00000066
  eigenvalues    EBANDS =     -2108.64782780
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65442323 eV

  energy without entropy =     -102.65442257  energy(sigma->0) =     -102.65442290


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




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


    POTLOK:  cpu time    0.1066: real time    0.1119
    SETDIJ:  cpu time    0.2326: real time    0.2330
     EDDAV:  cpu time   25.0872: real time   25.1406
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7256: real time    0.7272
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   26.1569: real time   26.2176

 eigenvalue-minimisations  :  8112
 total energy-change (2. order) : 0.2214407E+00  (-0.8805366E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3261604 magnetization 

 Broyden mixing:
  rms(total) = 0.14958E+00    rms(broyden)= 0.14958E+00
  rms(prec ) = 0.14962E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1033
  9.8629  4.5873  2.0498  0.9836  0.9836  0.1524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236383.35102468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19704694
  PAW double counting   =     12480.64006908   -12028.99897145
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2118.15967982
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43298252 eV

  energy without entropy =     -102.43298252  energy(sigma->0) =     -102.43298252


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




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


    POTLOK:  cpu time    0.0951: real time    0.0994
    SETDIJ:  cpu time    0.2329: real time    0.2332
     EDDAV:  cpu time   27.1735: real time   27.2308
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7105: real time    0.7119
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time   28.2165: real time   28.2799

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) :-0.9062272E-02  (-0.8868392E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3374961 magnetization 

 Broyden mixing:
  rms(total) = 0.49354E-01    rms(broyden)= 0.49353E-01
  rms(prec ) = 0.49572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6785
  9.3879  4.6935  1.9784  0.9651  0.9651  0.3798  0.3798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236384.03215814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20384500
  PAW double counting   =     12484.70764844   -12033.05772250
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.50323499
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44204480 eV

  energy without entropy =     -102.44204479  energy(sigma->0) =     -102.44204479


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




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


    POTLOK:  cpu time    0.0899: real time    0.0901
    SETDIJ:  cpu time    0.2332: real time    0.2337
     EDDAV:  cpu time   26.0028: real time   26.0572
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7814: real time    0.7830
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   27.1122: real time   27.1688

 eigenvalue-minimisations  :  8480
 total energy-change (2. order) : 0.3454840E-02  (-0.7018753E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3365004 magnetization 

 Broyden mixing:
  rms(total) = 0.69380E-01    rms(broyden)= 0.69380E-01
  rms(prec ) = 0.69420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5706
  9.4153  4.5437  2.1090  1.1902  1.1902  0.9366  0.9366  0.2433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.10004997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19062625
  PAW double counting   =     12422.39573779   -11970.73104094
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.43344048
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43858996 eV

  energy without entropy =     -102.43858995  energy(sigma->0) =     -102.43858995


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




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


    POTLOK:  cpu time    0.0850: real time    0.0852
    SETDIJ:  cpu time    0.2223: real time    0.2227
     EDDAV:  cpu time   26.5231: real time   26.5781
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7218: real time    0.7233
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   27.5580: real time   27.6150

 eigenvalue-minimisations  :  8712
 total energy-change (2. order) :-0.5097617E-04  (-0.1466883E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3275330 magnetization 

 Broyden mixing:
  rms(total) = 0.52040E-01    rms(broyden)= 0.52040E-01
  rms(prec ) = 0.52085E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9010
  9.9528  5.6801  4.0871  1.6227  1.6227  1.0357  1.0357  0.8233  0.2488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.69606547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18651573
  PAW double counting   =     12420.15683397   -11968.52588513
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.79961744
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43864093 eV

  energy without entropy =     -102.43864092  energy(sigma->0) =     -102.43864093


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




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


    POTLOK:  cpu time    0.1118: real time    0.1120
    SETDIJ:  cpu time    0.2561: real time    0.2565
     EDDAV:  cpu time   25.3399: real time   25.3915
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7179: real time    0.7194
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   26.4308: real time   26.4846

 eigenvalue-minimisations  :  8200
 total energy-change (2. order) : 0.7808595E-03  (-0.6098989E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3267516 magnetization 

 Broyden mixing:
  rms(total) = 0.49244E-01    rms(broyden)= 0.49244E-01
  rms(prec ) = 0.49253E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9879
  9.9448  7.7295  4.6731  1.8771  1.3232  1.3232  1.0019  0.8790  0.8790  0.2485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.71704895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25033238
  PAW double counting   =     12444.50944748   -11992.80487392
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.91529447
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43786007 eV

  energy without entropy =     -102.43786007  energy(sigma->0) =     -102.43786007


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




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


    POTLOK:  cpu time    0.0776: real time    0.0788
    SETDIJ:  cpu time    0.2288: real time    0.2321
     EDDAV:  cpu time   27.0444: real time   27.1008
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7102: real time    0.7115
    MIXING:  cpu time    0.0046: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   28.0668: real time   28.1291

 eigenvalue-minimisations  :  8976
 total energy-change (2. order) :-0.2092675E-03  (-0.1655997E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3156756 magnetization 

 Broyden mixing:
  rms(total) = 0.48553E-01    rms(broyden)= 0.48553E-01
  rms(prec ) = 0.48571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7910
 10.0330  7.8230  4.7840  1.8625  1.3250  1.3250  1.1007  0.8916  0.8916  0.2485
  0.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.10529853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24996479
  PAW double counting   =     12429.08844161   -11977.41174131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.49901331
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43806934 eV

  energy without entropy =     -102.43806934  energy(sigma->0) =     -102.43806934


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




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


    POTLOK:  cpu time    0.0924: real time    0.0944
    SETDIJ:  cpu time    0.2188: real time    0.2191
     EDDAV:  cpu time   26.6039: real time   26.6603
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6452: real time    0.6466
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   27.5658: real time   27.6259

 eigenvalue-minimisations  :  8760
 total energy-change (2. order) :-0.9203635E-05  (-0.1540901E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3139545 magnetization 

 Broyden mixing:
  rms(total) = 0.48064E-01    rms(broyden)= 0.48064E-01
  rms(prec ) = 0.48081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6376
  9.9211  7.9211  4.7807  1.9038  1.3545  1.3545  1.0755  0.8891  0.8891  0.6565
  0.6565  0.2485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.21391641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24697653
  PAW double counting   =     12429.96438667   -11978.29862216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.37648058
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43807854 eV

  energy without entropy =     -102.43807854  energy(sigma->0) =     -102.43807854


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




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


    POTLOK:  cpu time    0.0928: real time    0.0930
    SETDIJ:  cpu time    0.2311: real time    0.2313
     EDDAV:  cpu time   24.1472: real time   24.1980
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6447: real time    0.6460
    MIXING:  cpu time    0.0051: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   25.1219: real time   25.1745

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.4760894E-05  (-0.2242328E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3142185 magnetization 

 Broyden mixing:
  rms(total) = 0.49846E-01    rms(broyden)= 0.49846E-01
  rms(prec ) = 0.49863E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8479
  9.6997  9.0829  5.0085  3.1751  2.0458  2.0458  1.1186  1.1186  1.0473  0.8855
  0.8855  0.2485  0.6609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.99083891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24591673
  PAW double counting   =     12429.68729838   -11978.02204511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.59798228
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43807378 eV

  energy without entropy =     -102.43807378  energy(sigma->0) =     -102.43807378


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




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


    POTLOK:  cpu time    0.0922: real time    0.0923
    SETDIJ:  cpu time    0.2314: real time    0.2317
     EDDAV:  cpu time   25.2501: real time   25.3023
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6520: real time    0.6534
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   26.2328: real time   26.2868

 eigenvalue-minimisations  :  8240
 total energy-change (2. order) : 0.1713657E-03  (-0.1720326E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3166360 magnetization 

 Broyden mixing:
  rms(total) = 0.43237E-01    rms(broyden)= 0.43237E-01
  rms(prec ) = 0.43248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8271
 10.1261  9.0113  5.2923  4.0355  2.1076  2.0296  1.1841  1.1841  0.2485  1.1022
  0.9058  0.9058  0.7233  0.7233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.67118950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24576893
  PAW double counting   =     12440.19952495   -11988.53926089
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.91232331
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43790242 eV

  energy without entropy =     -102.43790241  energy(sigma->0) =     -102.43790242


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




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


    POTLOK:  cpu time    0.0947: real time    0.0975
    SETDIJ:  cpu time    0.2310: real time    0.2312
     EDDAV:  cpu time   26.0586: real time   26.1150
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6727: real time    0.6741
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   27.0641: real time   27.1249

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) : 0.6109056E-04  (-0.1155509E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3194684 magnetization 

 Broyden mixing:
  rms(total) = 0.39419E-01    rms(broyden)= 0.39419E-01
  rms(prec ) = 0.39425E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6814
 10.2765  8.7464  5.4801  4.2848  1.9944  1.9944  1.1740  1.1740  1.0835  0.9120
  0.9120  0.7219  0.7219  0.2485  0.4970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.63514863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24779489
  PAW double counting   =     12446.95242607   -11995.28978738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.95270367
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43784133 eV

  energy without entropy =     -102.43784132  energy(sigma->0) =     -102.43784132


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




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


    POTLOK:  cpu time    0.0963: real time    0.0986
    SETDIJ:  cpu time    0.2161: real time    0.2163
     EDDAV:  cpu time   25.7680: real time   25.8224
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6445: real time    0.6458
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   26.7313: real time   26.7896

 eigenvalue-minimisations  :  8552
 total energy-change (2. order) : 0.1124305E-04  (-0.8547447E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3200740 magnetization 

 Broyden mixing:
  rms(total) = 0.38759E-01    rms(broyden)= 0.38759E-01
  rms(prec ) = 0.38765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5621
 10.1876  8.5213  5.7645  4.3317  1.9241  1.9241  1.1559  1.0899  1.0899  0.9124
  0.9124  0.7947  0.7947  0.2485  0.6707  0.6707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.62617486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24822428
  PAW double counting   =     12449.01931232   -11997.35559793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.96317129
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43783008 eV

  energy without entropy =     -102.43783008  energy(sigma->0) =     -102.43783008


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




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


    POTLOK:  cpu time    0.0932: real time    0.0933
    SETDIJ:  cpu time    0.2165: real time    0.2168
     EDDAV:  cpu time   18.4049: real time   18.4433
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6894: real time    0.6908
    MIXING:  cpu time    0.0052: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time   19.4102: real time   19.4505

 eigenvalue-minimisations  :  5248
 total energy-change (2. order) : 0.4365978E-05  (-0.1274720E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3201642 magnetization 

 Broyden mixing:
  rms(total) = 0.38277E-01    rms(broyden)= 0.38277E-01
  rms(prec ) = 0.38283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7137
 10.3811  8.2004  6.2842  4.4953  3.0899  3.0899  1.5508  1.4693  0.2485  1.1305
  1.1305  1.1844  0.8684  0.8684  0.7547  0.7547  0.6317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.63015936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24754578
  PAW double counting   =     12449.55524189   -11997.89227686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.95775458
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43782572 eV

  energy without entropy =     -102.43782571  energy(sigma->0) =     -102.43782572


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




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


    POTLOK:  cpu time    0.0931: real time    0.0934
    SETDIJ:  cpu time    0.2321: real time    0.2324
     EDDAV:  cpu time   23.6566: real time   23.7065
       DOS:  cpu time    0.0012: real time    0.0011
    CHARGE:  cpu time    0.7047: real time    0.7061
    MIXING:  cpu time    0.0050: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time   24.6926: real time   24.7445

 eigenvalue-minimisations  :  7664
 total energy-change (2. order) : 0.2566507E-04  (-0.8802420E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3207833 magnetization 

 Broyden mixing:
  rms(total) = 0.34740E-01    rms(broyden)= 0.34740E-01
  rms(prec ) = 0.34745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6913
 10.3695  8.9391  5.6570  4.7595  3.5771  3.5771  1.6434  1.6434  0.2485  1.1621
  1.1621  0.9624  0.9371  0.9371  0.7899  0.7899  0.6440  0.6440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.77657000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24787249
  PAW double counting   =     12454.06581258   -12002.40159682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.81289570
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43780005 eV

  energy without entropy =     -102.43780005  energy(sigma->0) =     -102.43780005


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




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


    POTLOK:  cpu time    0.0849: real time    0.0851
    SETDIJ:  cpu time    0.2151: real time    0.2153
     EDDAV:  cpu time   24.0063: real time   24.0567
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.6951: real time    0.6966
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   25.0087: real time   25.0610

 eigenvalue-minimisations  :  7632
 total energy-change (2. order) : 0.7612114E-05  (-0.6727015E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3211684 magnetization 

 Broyden mixing:
  rms(total) = 0.33404E-01    rms(broyden)= 0.33404E-01
  rms(prec ) = 0.33408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6079
 10.3255  9.0235  5.8868  4.3454  4.3454  2.8992  1.7132  1.7132  1.2009  1.2009
  0.2485  1.0342  1.0342  0.9404  0.8378  0.8378  0.6973  0.6973  0.5681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.80099970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24812908
  PAW double counting   =     12455.46236149   -12003.79745908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.78940163
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43779244 eV

  energy without entropy =     -102.43779244  energy(sigma->0) =     -102.43779244


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




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


    POTLOK:  cpu time    0.0932: real time    0.0968
    SETDIJ:  cpu time    0.2304: real time    0.2308
     EDDAV:  cpu time   19.0228: real time   19.0620
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.1702: real time    1.1721
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time   20.5239: real time   20.5690

 eigenvalue-minimisations  :  5672
 total energy-change (2. order) : 0.4797845E-05  (-0.1436701E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3212310 magnetization 

 Broyden mixing:
  rms(total) = 0.32484E-01    rms(broyden)= 0.32484E-01
  rms(prec ) = 0.32488E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5508
 10.2932  9.0439  5.8211  4.4240  4.4240  2.3298  2.0282  2.0282  1.3711  1.3711
  0.2485  1.0681  1.0681  0.9427  0.8627  0.8627  0.7693  0.7693  0.6450  0.6450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.82852169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24816839
  PAW double counting   =     12456.05375789   -12004.38920554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.76156410
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43778764 eV

  energy without entropy =     -102.43778764  energy(sigma->0) =     -102.43778764


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.0944
    SETDIJ:  cpu time    0.2094: real time    0.2099
     EDDAV:  cpu time   18.5249: real time   18.5634
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.9826: real time    0.9845
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time   19.8208: real time   19.8617

 eigenvalue-minimisations  :  5616
 total energy-change (2. order) : 0.6454453E-05  (-0.1411021E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3214786 magnetization 

 Broyden mixing:
  rms(total) = 0.31213E-01    rms(broyden)= 0.31213E-01
  rms(prec ) = 0.31217E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5677
 10.4447  9.0691  5.9457  4.6144  4.6144  2.4504  2.4504  2.2299  1.5171  1.5171
  0.2485  1.1043  1.1043  1.0060  1.0060  0.9391  0.8142  0.8142  0.7138  0.7138
  0.6041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.84555760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24868553
  PAW double counting   =     12457.41931080   -12005.75402955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.74576777
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43778119 eV

  energy without entropy =     -102.43778118  energy(sigma->0) =     -102.43778119


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.0945
    SETDIJ:  cpu time    0.2145: real time    0.2147
     EDDAV:  cpu time   12.3978: real time   12.4129
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4161: real time    0.4165
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   13.1278: real time   13.1437

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) : 0.9656633E-05  (-0.2958997E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3217429 magnetization 

 Broyden mixing:
  rms(total) = 0.28212E-01    rms(broyden)= 0.28212E-01
  rms(prec ) = 0.28215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5874
 10.4699  9.0386  5.4909  5.2767  5.2767  2.8001  2.8001  2.1654  1.7120  1.7120
  0.2485  1.1823  1.1823  1.0391  1.0391  0.9556  0.8626  0.8626  0.7586  0.7586
  0.6696  0.6211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.89764554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24916463
  PAW double counting   =     12460.41150447   -12008.74607234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.69430015
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43777153 eV

  energy without entropy =     -102.43777153  energy(sigma->0) =     -102.43777153


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.0827
    SETDIJ:  cpu time    0.2473: real time    0.2475
     EDDAV:  cpu time   11.0139: real time   11.0251
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4092: real time    0.4096
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   11.7579: real time   11.7697

 eigenvalue-minimisations  :  7112
 total energy-change (2. order) : 0.1099070E-04  (-0.4127241E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3221115 magnetization 

 Broyden mixing:
  rms(total) = 0.24642E-01    rms(broyden)= 0.24642E-01
  rms(prec ) = 0.24644E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5480
 10.5326  9.0793  5.5428  5.5428  5.3735  2.8029  2.8029  2.2214  1.8867  1.8867
  1.2140  1.2140  0.2485  1.0490  1.0490  0.9400  0.8855  0.8855  0.7713  0.7713
  0.6593  0.6593  0.5848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236381.97341716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24998735
  PAW double counting   =     12463.64899586   -12011.98240514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.62049886
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43776054 eV

  energy without entropy =     -102.43776054  energy(sigma->0) =     -102.43776054


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.0595: real time    0.0595
    SETDIJ:  cpu time    0.1729: real time    0.1730
     EDDAV:  cpu time   10.3369: real time   10.3473
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.4185: real time    0.4189
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   10.9931: real time   11.0040

 eigenvalue-minimisations  :  6520
 total energy-change (2. order) : 0.7529863E-05  (-0.2464865E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3224399 magnetization 

 Broyden mixing:
  rms(total) = 0.21679E-01    rms(broyden)= 0.21679E-01
  rms(prec ) = 0.21681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5239
 10.5662  9.0747  5.6466  5.6466  5.3913  2.9906  2.9906  2.2915  2.0069  2.0069
  1.2258  1.2258  0.2485  1.0348  1.0348  0.8741  0.8741  0.9470  0.8601  0.8601
  0.7433  0.7433  0.6700  0.6196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.01803181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25049769
  PAW double counting   =     12466.45254007   -12014.78508294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.57725342
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43775301 eV

  energy without entropy =     -102.43775301  energy(sigma->0) =     -102.43775301


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.0614: real time    0.0614
    SETDIJ:  cpu time    0.1732: real time    0.1734
     EDDAV:  cpu time   10.6584: real time   10.6691
       DOS:  cpu time    0.0008: real time    0.0007
    CHARGE:  cpu time    0.4265: real time    0.4269
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   11.3250: real time   11.3362

 eigenvalue-minimisations  :  6832
 total energy-change (2. order) : 0.7021717E-05  (-0.2931921E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3227083 magnetization 

 Broyden mixing:
  rms(total) = 0.18160E-01    rms(broyden)= 0.18160E-01
  rms(prec ) = 0.18161E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8707
 10.5380  8.8999  8.8999  8.9048  5.4809  4.4937  3.3458  3.3458  2.0046  2.0046
  1.4083  1.4083  0.2485  1.1790  1.1790  1.0554  1.0554  0.9280  0.8795  0.8795
  0.7835  0.7835  0.7537  0.6951  0.6123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.07693403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25068442
  PAW double counting   =     12469.52189635   -12017.85390620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.51906393
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43774599 eV

  energy without entropy =     -102.43774598  energy(sigma->0) =     -102.43774599


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0609
    SETDIJ:  cpu time    0.1735: real time    0.1736
     EDDAV:  cpu time   11.7885: real time   11.8004
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4282: real time    0.4286
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time   12.4566: real time   12.4690

 eigenvalue-minimisations  :  7744
 total energy-change (2. order) : 0.6508686E-05  (-0.4676831E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3231820 magnetization 

 Broyden mixing:
  rms(total) = 0.13253E-01    rms(broyden)= 0.13253E-01
  rms(prec ) = 0.13254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8612
 10.6148  9.9826  9.9826  8.9407  5.5581  4.5620  3.1919  3.1919  2.0595  2.0595
  1.4360  1.4360  1.1881  1.1881  0.2485  1.0541  1.0541  0.9211  0.8806  0.8806
  0.7838  0.7838  0.7526  0.6953  0.6122  0.3330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.10077617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25102471
  PAW double counting   =     12474.01013245   -12022.34066084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.49703703
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773948 eV

  energy without entropy =     -102.43773948  energy(sigma->0) =     -102.43773948


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.0754: real time    0.0755
    SETDIJ:  cpu time    0.2483: real time    0.2484
     EDDAV:  cpu time   11.1393: real time   11.1502
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4196: real time    0.4200
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   11.8880: real time   11.8996

 eigenvalue-minimisations  :  7144
 total energy-change (2. order) : 0.4176127E-05  (-0.3849093E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3234783 magnetization 

 Broyden mixing:
  rms(total) = 0.78595E-02    rms(broyden)= 0.78595E-02
  rms(prec ) = 0.78602E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9910
 14.1414 10.6680 10.6680  8.6760  5.7143  4.4613  2.8943  2.8943  2.2128  2.2128
  1.6147  1.6147  0.2485  1.1830  1.1830  0.9873  0.9873  1.0500  0.9811  0.9811
  0.8748  0.8748  0.7849  0.7849  0.7593  0.6918  0.6126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.15046103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25142372
  PAW double counting   =     12478.57723111   -12026.90697179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.44853472
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773530 eV

  energy without entropy =     -102.43773530  energy(sigma->0) =     -102.43773530


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.0602: real time    0.0603
    SETDIJ:  cpu time    0.1734: real time    0.1736
     EDDAV:  cpu time   11.1683: real time   11.1805
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4149: real time    0.4152
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   11.8230: real time   11.8357

 eigenvalue-minimisations  :  7136
 total energy-change (2. order) : 0.1602975E-05  (-0.3068476E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3238586 magnetization 

 Broyden mixing:
  rms(total) = 0.43314E-02    rms(broyden)= 0.43314E-02
  rms(prec ) = 0.43316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9482
 15.6752 10.5918 10.5918  8.6098  5.6461  4.4569  2.8524  2.8524  2.1160  2.1160
  1.6944  1.6944  0.2485  1.1321  1.1321  1.1457  1.1457  1.0957  0.9470  0.9470
  0.8951  0.8951  0.7849  0.7849  0.7669  0.6914  0.6125  0.4285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.17526702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25200685
  PAW double counting   =     12481.90427187   -12030.23317450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.42514829
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773370 eV

  energy without entropy =     -102.43773370  energy(sigma->0) =     -102.43773370


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.0644
    SETDIJ:  cpu time    0.1741: real time    0.1757
     EDDAV:  cpu time    7.8577: real time    7.8653
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    8.0960: real time    8.1062

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) : 0.1858280E-06  (-0.5658543E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3238586 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    225810.53007774
  -Hartree energ DENC   =   -236382.19881877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25223645
  PAW double counting   =     12483.04536942   -12031.37412167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.40197634
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773352 eV

  energy without entropy =     -102.43773351  energy(sigma->0) =     -102.43773351


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8698       2 -94.8930       3 -94.8125       4 -94.7933       5 -94.7171
       6 -94.7003       7 -94.6253       8 -94.6092       9 -94.5320      10 -94.5032
      11 -94.6085      12 -94.6047      13 -68.1569      14 -68.0489      15 -67.9585
      16 -67.8660      17 -67.7776      18 -67.8962
 
 
 
 E-fermi :   3.4979     XC(G=0):  -5.5843     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4848      2.00000
      2     -59.3788      2.00000
      3     -59.2881      2.00000
      4     -59.2237      2.00000
      5     -59.1957      2.00000
      6     -59.1071      2.00000
      7     -28.4127      2.00000
      8     -28.3108      2.00000
      9     -28.2193      2.00000
     10     -28.1485      2.00000
     11     -28.1273      2.00000
     12     -28.0887      2.00000
     13     -28.0887      2.00000
     14     -28.0359      2.00000
     15     -27.9857      2.00000
     16     -27.9857      2.00000
     17     -27.8943      2.00000
     18     -27.8943      2.00000
     19     -27.8280      2.00000
     20     -27.8280      2.00000
     21     -27.8022      2.00000
     22     -27.8022      2.00000
     23     -27.7142      2.00000
     24     -27.7142      2.00000
     25     -13.3593      2.00000
     26     -13.2300      2.00000
     27     -13.1335      2.00000
     28     -13.0306      2.00000
     29     -12.9869      2.00000
     30     -12.8789      2.00000
     31     -12.5074      2.00000
     32     -12.3439      2.00000
     33     -12.2211      2.00000
     34     -12.1181      2.00000
     35     -12.1014      2.00000
     36     -11.9514      2.00000
     37      -5.0487      2.00000
     38      -4.8004      2.00000
     39      -4.4958      2.00000
     40      -4.2478      2.00000
     41      -4.1317      2.00000
     42      -3.7690      2.00000
     43      -2.3786      2.00000
     44      -1.8807      2.00000
     45      -1.3702      2.00000
     46      -1.3008      2.00000
     47      -0.7202      2.00000
     48      -0.2345      2.00000
     49      -0.1045      2.00000
     50      -0.1045      2.00000
     51      -0.0267      2.00000
     52      -0.0267      2.00000
     53       0.0665      2.00000
     54       0.0665      2.00000
     55       0.1574      2.00000
     56       0.1574      2.00000
     57       0.1844      2.00000
     58       0.1844      2.00000
     59       0.2637      2.00000
     60       0.2637      2.00000
     61       0.4628      2.00000
     62       0.4628      2.00000
     63       0.5457      2.00000
     64       0.5457      2.00000
     65       0.6382      2.00000
     66       0.6382      2.00000
     67       0.7312      2.00000
     68       0.7312      2.00000
     69       0.7564      2.00000
     70       0.7564      2.00000
     71       0.8427      2.00000
     72       0.8427      2.00000
     73       1.9908      2.00000
     74       2.2790      2.00000
     75       2.3885      2.00000
     76       2.5626      2.00000
     77       2.8090      2.00000
     78       3.0118      2.00000
     79       4.8091      0.00000
     80       4.8091      0.00000
     81       4.9101      0.00000
     82       4.9101      0.00000
     83       4.9279      0.00000
     84       4.9279      0.00000
     85       5.0020      0.00000
     86       5.0020      0.00000
     87       5.0376      0.00000
     88       5.0377      0.00000
     89       5.0964      0.00000
     90       5.0965      0.00000
     91       5.1281      0.00000
     92       5.1286      0.00000
     93       5.1291      0.00000
     94       5.1293      0.00000
     95       5.2130      0.00000
     96       5.2215      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4845      2.00000
      2     -59.3785      2.00000
      3     -59.2878      2.00000
      4     -59.2234      2.00000
      5     -59.1954      2.00000
      6     -59.1068      2.00000
      7     -28.4107      2.00000
      8     -28.3087      2.00000
      9     -28.2173      2.00000
     10     -28.1465      2.00000
     11     -28.1252      2.00000
     12     -28.0970      2.00000
     13     -28.0906      2.00000
     14     -28.0339      2.00000
     15     -27.9940      2.00000
     16     -27.9876      2.00000
     17     -27.9026      2.00000
     18     -27.8962      2.00000
     19     -27.8362      2.00000
     20     -27.8299      2.00000
     21     -27.8105      2.00000
     22     -27.8041      2.00000
     23     -27.7225      2.00000
     24     -27.7161      2.00000
     25     -13.3199      2.00000
     26     -13.1909      2.00000
     27     -13.0944      2.00000
     28     -12.9917      2.00000
     29     -12.9477      2.00000
     30     -12.8401      2.00000
     31     -12.4834      2.00000
     32     -12.3207      2.00000
     33     -12.1990      2.00000
     34     -12.0961      2.00000
     35     -12.0799      2.00000
     36     -11.9307      2.00000
     37      -4.9993      2.00000
     38      -4.7522      2.00000
     39      -4.4494      2.00000
     40      -4.1990      2.00000
     41      -4.0865      2.00000
     42      -3.7233      2.00000
     43      -2.3793      2.00000
     44      -1.8842      2.00000
     45      -1.3823      2.00000
     46      -1.3123      2.00000
     47      -0.7460      2.00000
     48      -0.3227      2.00000
     49      -0.2816      2.00000
     50      -0.2406      2.00000
     51      -0.1491      2.00000
     52      -0.1049      2.00000
     53      -0.0582      2.00000
     54      -0.0299      2.00000
     55      -0.0245      2.00000
     56       0.0502      2.00000
     57       0.0676      2.00000
     58       0.1587      2.00000
     59       0.1874      2.00000
     60       0.2667      2.00000
     61       0.3007      2.00000
     62       0.3801      2.00000
     63       0.3885      2.00000
     64       0.4657      2.00000
     65       0.4804      2.00000
     66       0.5579      2.00000
     67       0.5730      2.00000
     68       0.5954      2.00000
     69       0.6514      2.00000
     70       0.6749      2.00000
     71       0.6852      2.00000
     72       0.7632      2.00000
     73       2.0173      2.00000
     74       2.2953      2.00000
     75       2.4093      2.00000
     76       2.5609      2.00000
     77       2.7902      2.00000
     78       2.9844      2.00000
     79       4.6884      0.00000
     80       4.7958      0.00000
     81       4.8135      0.00000
     82       4.8944      0.00000
     83       4.9035      0.00000
     84       4.9136      0.00000
     85       4.9315      0.00000
     86       4.9940      0.00000
     87       4.9950      0.00000
     88       5.0065      0.00000
     89       5.0209      0.00000
     90       5.0700      0.00000
     91       5.0925      0.00000
     92       5.0961      0.00000
     93       5.1153      0.00000
     94       5.1257      0.00000
     95       5.1614      0.00000
     96       5.1877      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4836      2.00000
      2     -59.3777      2.00000
      3     -59.2869      2.00000
      4     -59.2225      2.00000
      5     -59.1946      2.00000
      6     -59.1059      2.00000
      7     -28.4047      2.00000
      8     -28.3027      2.00000
      9     -28.2113      2.00000
     10     -28.1405      2.00000
     11     -28.1202      2.00000
     12     -28.1192      2.00000
     13     -28.0957      2.00000
     14     -28.0279      2.00000
     15     -28.0173      2.00000
     16     -27.9927      2.00000
     17     -27.9259      2.00000
     18     -27.9013      2.00000
     19     -27.8595      2.00000
     20     -27.8350      2.00000
     21     -27.8338      2.00000
     22     -27.8092      2.00000
     23     -27.7458      2.00000
     24     -27.7212      2.00000
     25     -13.2039      2.00000
     26     -13.0756      2.00000
     27     -12.9796      2.00000
     28     -12.8775      2.00000
     29     -12.8325      2.00000
     30     -12.7263      2.00000
     31     -12.4126      2.00000
     32     -12.2527      2.00000
     33     -12.1339      2.00000
     34     -12.0315      2.00000
     35     -12.0169      2.00000
     36     -11.8698      2.00000
     37      -4.8548      2.00000
     38      -4.6115      2.00000
     39      -4.3145      2.00000
     40      -4.0567      2.00000
     41      -3.9556      2.00000
     42      -3.5915      2.00000
     43      -2.3856      2.00000
     44      -1.9010      2.00000
     45      -1.4265      2.00000
     46      -1.3585      2.00000
     47      -0.8875      2.00000
     48      -0.8442      2.00000
     49      -0.7904      2.00000
     50      -0.7022      2.00000
     51      -0.6090      2.00000
     52      -0.5796      2.00000
     53      -0.4984      2.00000
     54      -0.4642      2.00000
     55      -0.1160      2.00000
     56      -0.1133      2.00000
     57      -0.0242      2.00000
     58      -0.0117      2.00000
     59       0.0623      2.00000
     60       0.0821      2.00000
     61       0.1480      2.00000
     62       0.1699      2.00000
     63       0.1711      2.00000
     64       0.1733      2.00000
     65       0.1921      2.00000
     66       0.2507      2.00000
     67       0.2721      2.00000
     68       0.2731      2.00000
     69       0.3516      2.00000
     70       0.4436      2.00000
     71       0.4588      2.00000
     72       0.5523      2.00000
     73       2.0759      2.00000
     74       2.3205      2.00000
     75       2.4436      2.00000
     76       2.5274      2.00000
     77       2.7005      2.00000
     78       2.8679      2.00000
     79       4.3668      0.00000
     80       4.5417      0.00000
     81       4.5798      0.00000
     82       4.6530      0.00000
     83       4.7395      0.00000
     84       4.7732      0.00000
     85       4.8678      0.00000
     86       4.8891      0.00000
     87       4.9006      0.00000
     88       4.9838      0.00000
     89       5.0091      0.00000
     90       5.0818      0.00000
     91       5.0962      0.00000
     92       5.0976      0.00000
     93       5.1006      0.00000
     94       5.1844      0.00000
     95       5.2162      0.00000
     96       5.2565      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4823      2.00000
      2     -59.3764      2.00000
      3     -59.2856      2.00000
      4     -59.2212      2.00000
      5     -59.1932      2.00000
      6     -59.1046      2.00000
      7     -28.3956      2.00000
      8     -28.2935      2.00000
      9     -28.2021      2.00000
     10     -28.1555      2.00000
     11     -28.1314      2.00000
     12     -28.1100      2.00000
     13     -28.1035      2.00000
     14     -28.0528      2.00000
     15     -28.0187      2.00000
     16     -28.0005      2.00000
     17     -27.9613      2.00000
     18     -27.9091      2.00000
     19     -27.8947      2.00000
     20     -27.8693      2.00000
     21     -27.8428      2.00000
     22     -27.8170      2.00000
     23     -27.7812      2.00000
     24     -27.7290      2.00000
     25     -13.0183      2.00000
     26     -12.8912      2.00000
     27     -12.7961      2.00000
     28     -12.6952      2.00000
     29     -12.6485      2.00000
     30     -12.5452      2.00000
     31     -12.2989      2.00000
     32     -12.1440      2.00000
     33     -12.0299      2.00000
     34     -11.9284      2.00000
     35     -11.9163      2.00000
     36     -11.7729      2.00000
     37      -4.6269      2.00000
     38      -4.3906      2.00000
     39      -4.1050      2.00000
     40      -3.8339      2.00000
     41      -3.7553      2.00000
     42      -3.3920      2.00000
     43      -2.4150      2.00000
     44      -1.9621      2.00000
     45      -1.6191      2.00000
     46      -1.5426      2.00000
     47      -1.5317      2.00000
     48      -1.4857      2.00000
     49      -1.4110      2.00000
     50      -1.3351      2.00000
     51      -1.3008      2.00000
     52      -1.2148      2.00000
     53      -1.1382      2.00000
     54      -0.9261      2.00000
     55      -0.6395      2.00000
     56      -0.4973      2.00000
     57      -0.3812      2.00000
     58      -0.3649      2.00000
     59      -0.2728      2.00000
     60      -0.1926      2.00000
     61      -0.1293      2.00000
     62      -0.0883      2.00000
     63      -0.0775      2.00000
     64       0.0061      2.00000
     65       0.0137      2.00000
     66       0.0966      2.00000
     67       0.1085      2.00000
     68       0.1651      2.00000
     69       0.1912      2.00000
     70       0.2002      2.00000
     71       0.2709      2.00000
     72       0.2946      2.00000
     73       2.1008      2.00000
     74       2.2854      2.00000
     75       2.4074      2.00000
     76       2.4200      2.00000
     77       2.5179      2.00000
     78       2.6509      2.00000
     79       4.0466      0.00000
     80       4.2448      0.00000
     81       4.3010      0.00000
     82       4.3954      0.00000
     83       4.5793      0.00000
     84       4.7920      0.00000
     85       4.7991      0.00000
     86       4.9180      0.00000
     87       4.9398      0.00000
     88       5.0137      0.00000
     89       5.0945      0.00000
     90       5.1119      0.00000
     91       5.1125      0.00000
     92       5.1233      0.00000
     93       5.1835      0.00000
     94       5.2467      0.00000
     95       5.2635      0.00000
     96       5.3624      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4807      2.00000
      2     -59.3747      2.00000
      3     -59.2839      2.00000
      4     -59.2196      2.00000
      5     -59.1916      2.00000
      6     -59.1030      2.00000
      7     -28.3843      2.00000
      8     -28.2822      2.00000
      9     -28.1983      2.00000
     10     -28.1908      2.00000
     11     -28.1202      2.00000
     12     -28.1130      2.00000
     13     -28.0987      2.00000
     14     -28.0958      2.00000
     15     -28.0100      2.00000
     16     -28.0074      2.00000
     17     -28.0043      2.00000
     18     -27.9375      2.00000
     19     -27.9186      2.00000
     20     -27.9122      2.00000
     21     -27.8522      2.00000
     22     -27.8266      2.00000
     23     -27.8242      2.00000
     24     -27.7386      2.00000
     25     -12.7748      2.00000
     26     -12.6501      2.00000
     27     -12.5564      2.00000
     28     -12.4576      2.00000
     29     -12.4081      2.00000
     30     -12.3104      2.00000
     31     -12.1491      2.00000
     32     -12.0023      2.00000
     33     -11.8947      2.00000
     34     -11.7941      2.00000
     35     -11.7854      2.00000
     36     -11.6474      2.00000
     37      -4.3392      2.00000
     38      -4.1147      2.00000
     39      -3.8497      2.00000
     40      -3.5571      2.00000
     41      -3.5212      2.00000
     42      -3.1707      2.00000
     43      -2.5289      2.00000
     44      -2.3829      2.00000
     45      -2.3089      2.00000
     46      -2.2160      2.00000
     47      -2.1112      2.00000
     48      -2.0893      2.00000
     49      -2.0703      2.00000
     50      -1.9785      2.00000
     51      -1.8447      2.00000
     52      -1.8402      2.00000
     53      -1.7075      2.00000
     54      -1.5447      2.00000
     55      -1.1217      2.00000
     56      -0.9340      2.00000
     57      -0.7803      2.00000
     58      -0.7701      2.00000
     59      -0.5578      2.00000
     60      -0.4737      2.00000
     61      -0.3675      2.00000
     62      -0.3036      2.00000
     63      -0.2815      2.00000
     64      -0.1941      2.00000
     65      -0.1426      2.00000
     66      -0.1301      2.00000
     67      -0.0674      2.00000
     68      -0.0209      2.00000
     69       0.0660      2.00000
     70       0.1595      2.00000
     71       0.1675      2.00000
     72       0.2718      2.00000
     73       1.9909      2.00000
     74       2.1050      2.00000
     75       2.1982      2.00000
     76       2.2741      2.00000
     77       2.2914      2.00000
     78       2.3989      2.00000
     79       3.9190      0.00000
     80       4.1327      0.00000
     81       4.2497      0.00000
     82       4.3333      0.00000
     83       4.5715      0.00000
     84       4.8228      0.00000
     85       4.9237      0.00000
     86       5.0196      0.00000
     87       5.0402      0.00000
     88       5.1350      0.00000
     89       5.2051      0.00000
     90       5.2136      0.00000
     91       5.2327      0.00000
     92       5.2434      0.00000
     93       5.3144      0.00000
     94       5.3644      0.00000
     95       5.4056      0.00000
     96       5.5236      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4790      2.00000
      2     -59.3730      2.00000
      3     -59.2822      2.00000
      4     -59.2179      2.00000
      5     -59.1899      2.00000
      6     -59.1012      2.00000
      7     -28.3724      2.00000
      8     -28.2701      2.00000
      9     -28.2435      2.00000
     10     -28.1787      2.00000
     11     -28.1411      2.00000
     12     -28.1231      2.00000
     13     -28.1082      2.00000
     14     -28.0866      2.00000
     15     -28.0496      2.00000
     16     -28.0202      2.00000
     17     -27.9953      2.00000
     18     -27.9826      2.00000
     19     -27.9576      2.00000
     20     -27.9287      2.00000
     21     -27.8695      2.00000
     22     -27.8623      2.00000
     23     -27.8367      2.00000
     24     -27.7487      2.00000
     25     -12.4919      2.00000
     26     -12.3710      2.00000
     27     -12.2795      2.00000
     28     -12.1842      2.00000
     29     -12.1306      2.00000
     30     -12.0452      2.00000
     31     -11.9718      2.00000
     32     -11.8397      2.00000
     33     -11.7397      2.00000
     34     -11.6401      2.00000
     35     -11.6355      2.00000
     36     -11.5046      2.00000
     37      -4.0458      2.00000
     38      -3.8430      2.00000
     39      -3.6247      2.00000
     40      -3.3898      2.00000
     41      -3.3055      2.00000
     42      -3.1898      2.00000
     43      -3.0795      2.00000
     44      -2.9680      2.00000
     45      -2.8927      2.00000
     46      -2.8339      2.00000
     47      -2.7640      2.00000
     48      -2.7242      2.00000
     49      -2.5973      2.00000
     50      -2.4864      2.00000
     51      -2.3952      2.00000
     52      -2.3483      2.00000
     53      -2.2898      2.00000
     54      -2.1625      2.00000
     55      -1.4289      2.00000
     56      -1.1916      2.00000
     57      -0.9577      2.00000
     58      -0.9450      2.00000
     59      -0.7624      2.00000
     60      -0.6788      2.00000
     61      -0.6543      2.00000
     62      -0.5658      2.00000
     63      -0.4717      2.00000
     64      -0.4322      2.00000
     65      -0.4308      2.00000
     66      -0.3419      2.00000
     67      -0.1966      2.00000
     68      -0.0793      2.00000
     69       0.0142      2.00000
     70       0.1140      2.00000
     71       0.1261      2.00000
     72       0.2381      2.00000
     73       1.7687      2.00000
     74       1.8664      2.00000
     75       1.9599      2.00000
     76       2.0518      2.00000
     77       2.0519      2.00000
     78       2.1592      2.00000
     79       4.0499      0.00000
     80       4.2606      0.00000
     81       4.4273      0.00000
     82       4.4621      0.00000
     83       4.6865      0.00000
     84       4.9222      0.00000
     85       5.1130      0.00000
     86       5.1658      0.00000
     87       5.2761      0.00000
     88       5.3192      0.00000
     89       5.3398      0.00000
     90       5.3693      0.00000
     91       5.4329      0.00000
     92       5.4644      0.00000
     93       5.4772      0.00000
     94       5.5321      0.00000
     95       5.5912      0.00000
     96       5.6580      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4773      2.00000
      2     -59.3714      2.00000
      3     -59.2806      2.00000
      4     -59.2162      2.00000
      5     -59.1883      2.00000
      6     -59.0996      2.00000
      7     -28.3611      2.00000
      8     -28.2855      2.00000
      9     -28.2588      2.00000
     10     -28.1833      2.00000
     11     -28.1674      2.00000
     12     -28.1326      2.00000
     13     -28.0970      2.00000
     14     -28.0917      2.00000
     15     -28.0753      2.00000
     16     -28.0297      2.00000
     17     -28.0246      2.00000
     18     -27.9997      2.00000
     19     -27.9840      2.00000
     20     -27.9382      2.00000
     21     -27.9117      2.00000
     22     -27.8718      2.00000
     23     -27.8462      2.00000
     24     -27.7582      2.00000
     25     -12.1963      2.00000
     26     -12.0811      2.00000
     27     -11.9929      2.00000
     28     -11.9040      2.00000
     29     -11.8435      2.00000
     30     -11.8086      2.00000
     31     -11.7552      2.00000
     32     -11.6717      2.00000
     33     -11.5807      2.00000
     34     -11.4830      2.00000
     35     -11.4827      2.00000
     36     -11.3607      2.00000
     37      -4.0093      2.00000
     38      -3.9310      2.00000
     39      -3.8488      2.00000
     40      -3.7496      2.00000
     41      -3.6076      2.00000
     42      -3.5896      2.00000
     43      -3.4769      2.00000
     44      -3.3812      2.00000
     45      -3.2837      2.00000
     46      -3.1882      2.00000
     47      -3.1318      2.00000
     48      -2.9236      2.00000
     49      -2.8931      2.00000
     50      -2.8377      2.00000
     51      -2.8254      2.00000
     52      -2.7200      2.00000
     53      -2.5993      2.00000
     54      -2.4441      2.00000
     55      -1.5383      2.00000
     56      -1.2720      2.00000
     57      -1.0098      2.00000
     58      -1.0077      2.00000
     59      -1.0075      2.00000
     60      -0.8981      2.00000
     61      -0.8089      2.00000
     62      -0.7650      2.00000
     63      -0.7135      2.00000
     64      -0.6766      2.00000
     65      -0.5825      2.00000
     66      -0.5425      2.00000
     67      -0.2668      2.00000
     68      -0.1393      2.00000
     69      -0.0426      2.00000
     70       0.0609      2.00000
     71       0.0723      2.00000
     72       0.1923      2.00000
     73       1.5785      2.00000
     74       1.6760      2.00000
     75       1.7694      2.00000
     76       1.8611      2.00000
     77       1.8612      2.00000
     78       1.9682      2.00000
     79       4.3278      0.00000
     80       4.5148      0.00000
     81       4.6785      0.00000
     82       4.7137      0.00000
     83       4.8415      0.00000
     84       5.0339      0.00000
     85       5.1837      0.00000
     86       5.3722      0.00000
     87       5.4622      0.00000
     88       5.4915      0.00000
     89       5.5092      0.00000
     90       5.5949      0.00000
     91       5.6108      0.00000
     92       5.7024      0.00000
     93       5.7150      0.00000
     94       5.7947      0.00000
     95       5.8111      0.00000
     96       5.9147      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4760      2.00000
      2     -59.3700      2.00000
      3     -59.2793      2.00000
      4     -59.2149      2.00000
      5     -59.1869      2.00000
      6     -59.0983      2.00000
      7     -28.3519      2.00000
      8     -28.3194      2.00000
      9     -28.2495      2.00000
     10     -28.2173      2.00000
     11     -28.1582      2.00000
     12     -28.1402      2.00000
     13     -28.1257      2.00000
     14     -28.0878      2.00000
     15     -28.0660      2.00000
     16     -28.0585      2.00000
     17     -28.0374      2.00000
     18     -28.0337      2.00000
     19     -27.9748      2.00000
     20     -27.9459      2.00000
     21     -27.9456      2.00000
     22     -27.8795      2.00000
     23     -27.8539      2.00000
     24     -27.7659      2.00000
     25     -11.9254      2.00000
     26     -11.8184      2.00000
     27     -11.7356      2.00000
     28     -11.6672      2.00000
     29     -11.6204      2.00000
     30     -11.5846      2.00000
     31     -11.5532      2.00000
     32     -11.5003      2.00000
     33     -11.4346      2.00000
     34     -11.3472      2.00000
     35     -11.3442      2.00000
     36     -11.2360      2.00000
     37      -4.4835      2.00000
     38      -4.4001      2.00000
     39      -4.3122      2.00000
     40      -4.2167      2.00000
     41      -4.1279      2.00000
     42      -4.0691      2.00000
     43      -3.7556      2.00000
     44      -3.6772      2.00000
     45      -3.5911      2.00000
     46      -3.4945      2.00000
     47      -3.3466      2.00000
     48      -3.2922      2.00000
     49      -3.0862      2.00000
     50      -2.8914      2.00000
     51      -2.7191      2.00000
     52      -2.6167      2.00000
     53      -2.5374      2.00000
     54      -2.3182      2.00000
     55      -1.5393      2.00000
     56      -1.2818      2.00000
     57      -1.1922      2.00000
     58      -1.0816      2.00000
     59      -1.0459      2.00000
     60      -1.0127      2.00000
     61      -0.9920      2.00000
     62      -0.8961      2.00000
     63      -0.8602      2.00000
     64      -0.8385      2.00000
     65      -0.7643      2.00000
     66      -0.6396      2.00000
     67      -0.3306      2.00000
     68      -0.1964      2.00000
     69      -0.0964      2.00000
     70       0.0098      2.00000
     71       0.0198      2.00000
     72       0.1462      2.00000
     73       1.4757      2.00000
     74       1.5745      2.00000
     75       1.6678      2.00000
     76       1.7599      2.00000
     77       1.7606      2.00000
     78       1.8687      2.00000
     79       4.5460      0.00000
     80       4.6938      0.00000
     81       4.8080      0.00000
     82       4.9327      0.00000
     83       4.9457      0.00000
     84       5.1437      0.00000
     85       5.2099      0.00000
     86       5.4142      0.00000
     87       5.5184      0.00000
     88       5.5248      0.00000
     89       5.6234      0.00000
     90       5.7364      0.00000
     91       5.8978      0.00000
     92       5.9905      0.00000
     93       6.0790      0.00000
     94       6.1667      0.00000
     95       6.1937      0.00000
     96       6.2889      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4751      2.00000
      2     -59.3692      2.00000
      3     -59.2784      2.00000
      4     -59.2141      2.00000
      5     -59.1861      2.00000
      6     -59.0974      2.00000
      7     -28.3459      2.00000
      8     -28.3413      2.00000
      9     -28.2434      2.00000
     10     -28.2393      2.00000
     11     -28.1521      2.00000
     12     -28.1476      2.00000
     13     -28.1453      2.00000
     14     -28.0818      2.00000
     15     -28.0804      2.00000
     16     -28.0600      2.00000
     17     -28.0557      2.00000
     18     -28.0424      2.00000
     19     -27.9687      2.00000
     20     -27.9676      2.00000
     21     -27.9510      2.00000
     22     -27.8845      2.00000
     23     -27.8589      2.00000
     24     -27.7709      2.00000
     25     -11.7277      2.00000
     26     -11.6296      2.00000
     27     -11.5623      2.00000
     28     -11.5226      2.00000
     29     -11.4686      2.00000
     30     -11.4313      2.00000
     31     -11.3999      2.00000
     32     -11.3713      2.00000
     33     -11.3126      2.00000
     34     -11.2498      2.00000
     35     -11.2474      2.00000
     36     -11.1508      2.00000
     37      -4.8363      2.00000
     38      -4.7475      2.00000
     39      -4.6598      2.00000
     40      -4.5640      2.00000
     41      -4.4845      2.00000
     42      -4.4185      2.00000
     43      -4.0278      2.00000
     44      -3.9382      2.00000
     45      -3.8514      2.00000
     46      -3.7502      2.00000
     47      -3.6431      2.00000
     48      -3.5723      2.00000
     49      -2.9098      2.00000
     50      -2.7458      2.00000
     51      -2.6049      2.00000
     52      -2.4619      2.00000
     53      -2.4467      2.00000
     54      -2.2346      2.00000
     55      -1.5086      2.00000
     56      -1.3063      2.00000
     57      -1.2739      2.00000
     58      -1.1950      2.00000
     59      -1.1053      2.00000
     60      -1.0706      2.00000
     61      -1.0090      2.00000
     62      -1.0060      2.00000
     63      -0.9736      2.00000
     64      -0.8946      2.00000
     65      -0.8770      2.00000
     66      -0.7108      2.00000
     67      -0.3751      2.00000
     68      -0.2371      2.00000
     69      -0.1348      2.00000
     70      -0.0268      2.00000
     71      -0.0180      2.00000
     72       0.1123      2.00000
     73       1.4506      2.00000
     74       1.5455      2.00000
     75       1.6389      2.00000
     76       1.7311      2.00000
     77       1.7397      2.00000
     78       1.8437      2.00000
     79       4.5413      0.00000
     80       4.6854      0.00000
     81       4.8008      0.00000
     82       4.9337      0.00000
     83       5.0087      0.00000
     84       5.2050      0.00000
     85       5.2160      0.00000
     86       5.4958      0.00000
     87       5.5296      0.00000
     88       5.5835      0.00000
     89       5.6786      0.00000
     90       5.7959      0.00000
     91       6.2015      0.00000
     92       6.2910      0.00000
     93       6.3086      0.00000
     94       6.3969      0.00000
     95       6.4926      0.00000
     96       6.5135      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4748      2.00000
      2     -59.3689      2.00000
      3     -59.2781      2.00000
      4     -59.2138      2.00000
      5     -59.1858      2.00000
      6     -59.0971      2.00000
      7     -28.3489      2.00000
      8     -28.3438      2.00000
      9     -28.2470      2.00000
     10     -28.2414      2.00000
     11     -28.1553      2.00000
     12     -28.1500      2.00000
     13     -28.1471      2.00000
     14     -28.0880      2.00000
     15     -28.0797      2.00000
     16     -28.0634      2.00000
     17     -28.0579      2.00000
     18     -28.0442      2.00000
     19     -27.9753      2.00000
     20     -27.9666      2.00000
     21     -27.9528      2.00000
     22     -27.8863      2.00000
     23     -27.8607      2.00000
     24     -27.7727      2.00000
     25     -11.6533      2.00000
     26     -11.5601      2.00000
     27     -11.5084      2.00000
     28     -11.4649      2.00000
     29     -11.4246      2.00000
     30     -11.3740      2.00000
     31     -11.3323      2.00000
     32     -11.3304      2.00000
     33     -11.2646      2.00000
     34     -11.2124      2.00000
     35     -11.2116      2.00000
     36     -11.1203      2.00000
     37      -4.9608      2.00000
     38      -4.8721      2.00000
     39      -4.7844      2.00000
     40      -4.6887      2.00000
     41      -4.6107      2.00000
     42      -4.5438      2.00000
     43      -4.1267      2.00000
     44      -4.0345      2.00000
     45      -3.9469      2.00000
     46      -3.8447      2.00000
     47      -3.7462      2.00000
     48      -3.6719      2.00000
     49      -2.8314      2.00000
     50      -2.6821      2.00000
     51      -2.5580      2.00000
     52      -2.4163      2.00000
     53      -2.4084      2.00000
     54      -2.2100      2.00000
     55      -1.4919      2.00000
     56      -1.3448      2.00000
     57      -1.2687      2.00000
     58      -1.2334      2.00000
     59      -1.1436      2.00000
     60      -1.0803      2.00000
     61      -1.0472      2.00000
     62      -1.0120      2.00000
     63      -1.0023      2.00000
     64      -0.9170      2.00000
     65      -0.9151      2.00000
     66      -0.7377      2.00000
     67      -0.3910      2.00000
     68      -0.2518      2.00000
     69      -0.1487      2.00000
     70      -0.0401      2.00000
     71      -0.0317      2.00000
     72       0.1000      2.00000
     73       1.4544      2.00000
     74       1.5437      2.00000
     75       1.6373      2.00000
     76       1.7291      2.00000
     77       1.7438      2.00000
     78       1.8428      2.00000
     79       4.4988      0.00000
     80       4.6536      0.00000
     81       4.7767      0.00000
     82       4.9119      0.00000
     83       4.9981      0.00000
     84       5.2029      0.00000
     85       5.2171      0.00000
     86       5.5225      0.00000
     87       5.5405      0.00000
     88       5.6221      0.00000
     89       5.7160      0.00000
     90       5.8297      0.00000
     91       6.2477      0.00000
     92       6.3921      0.00000
     93       6.4135      0.00000
     94       6.4934      0.00000
     95       6.5739      0.00000
     96       6.6301      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4839      2.00000
      2     -59.3780      2.00000
      3     -59.2872      2.00000
      4     -59.2228      2.00000
      5     -59.1948      2.00000
      6     -59.1062      2.00000
      7     -28.4067      2.00000
      8     -28.3047      2.00000
      9     -28.2133      2.00000
     10     -28.1425      2.00000
     11     -28.1212      2.00000
     12     -28.1125      2.00000
     13     -28.0942      2.00000
     14     -28.0299      2.00000
     15     -28.0095      2.00000
     16     -27.9912      2.00000
     17     -27.9181      2.00000
     18     -27.8997      2.00000
     19     -27.8517      2.00000
     20     -27.8334      2.00000
     21     -27.8261      2.00000
     22     -27.8077      2.00000
     23     -27.7380      2.00000
     24     -27.7197      2.00000
     25     -13.2422      2.00000
     26     -13.1136      2.00000
     27     -13.0175      2.00000
     28     -12.9151      2.00000
     29     -12.8705      2.00000
     30     -12.7638      2.00000
     31     -12.4360      2.00000
     32     -12.2751      2.00000
     33     -12.1554      2.00000
     34     -12.0528      2.00000
     35     -12.0377      2.00000
     36     -11.8899      2.00000
     37      -4.9023      2.00000
     38      -4.6577      2.00000
     39      -4.3587      2.00000
     40      -4.1034      2.00000
     41      -3.9983      2.00000
     42      -3.6344      2.00000
     43      -2.3825      2.00000
     44      -1.8938      2.00000
     45      -1.4095      2.00000
     46      -1.3397      2.00000
     47      -0.8079      2.00000
     48      -0.6965      2.00000
     49      -0.6176      2.00000
     50      -0.5262      2.00000
     51      -0.4344      2.00000
     52      -0.4032      2.00000
     53      -0.3851      2.00000
     54      -0.3235      2.00000
     55      -0.1141      2.00000
     56      -0.0392      2.00000
     57       0.0081      2.00000
     58       0.0596      2.00000
     59       0.0960      2.00000
     60       0.1485      2.00000
     61       0.1832      2.00000
     62       0.1892      2.00000
     63       0.2468      2.00000
     64       0.2494      2.00000
     65       0.2946      2.00000
     66       0.2988      2.00000
     67       0.3312      2.00000
     68       0.3873      2.00000
     69       0.4247      2.00000
     70       0.5166      2.00000
     71       0.5292      2.00000
     72       0.6191      2.00000
     73       2.0613      2.00000
     74       2.3176      2.00000
     75       2.4381      2.00000
     76       2.5448      2.00000
     77       2.7367      2.00000
     78       2.9129      2.00000
     79       4.4665      0.00000
     80       4.6264      0.00000
     81       4.6809      0.00000
     82       4.7271      0.00000
     83       4.7793      0.00000
     84       4.8038      0.00000
     85       4.8614      0.00000
     86       4.8970      0.00000
     87       4.9323      0.00000
     88       4.9606      0.00000
     89       5.0255      0.00000
     90       5.0533      0.00000
     91       5.0870      0.00000
     92       5.1088      0.00000
     93       5.1200      0.00000
     94       5.1539      0.00000
     95       5.2057      0.00000
     96       5.2497      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4828      2.00000
      2     -59.3769      2.00000
      3     -59.2861      2.00000
      4     -59.2217      2.00000
      5     -59.1937      2.00000
      6     -59.1051      2.00000
      7     -28.3991      2.00000
      8     -28.2971      2.00000
      9     -28.2057      2.00000
     10     -28.1412      2.00000
     11     -28.1349      2.00000
     12     -28.1136      2.00000
     13     -28.1011      2.00000
     14     -28.0384      2.00000
     15     -28.0223      2.00000
     16     -27.9981      2.00000
     17     -27.9470      2.00000
     18     -27.9067      2.00000
     19     -27.8805      2.00000
     20     -27.8549      2.00000
     21     -27.8404      2.00000
     22     -27.8147      2.00000
     23     -27.7669      2.00000
     24     -27.7267      2.00000
     25     -13.0914      2.00000
     26     -12.9637      2.00000
     27     -12.8682      2.00000
     28     -12.7668      2.00000
     29     -12.7208      2.00000
     30     -12.6163      2.00000
     31     -12.3437      2.00000
     32     -12.1867      2.00000
     33     -12.0708      2.00000
     34     -11.9689      2.00000
     35     -11.9558      2.00000
     36     -11.8110      2.00000
     37      -4.7157      2.00000
     38      -4.4764      2.00000
     39      -4.1859      2.00000
     40      -3.9203      2.00000
     41      -3.8320      2.00000
     42      -3.4678      2.00000
     43      -2.3970      2.00000
     44      -1.9264      2.00000
     45      -1.4806      2.00000
     46      -1.4275      2.00000
     47      -1.3139      2.00000
     48      -1.2292      2.00000
     49      -1.1396      2.00000
     50      -1.0608      2.00000
     51      -1.0165      2.00000
     52      -0.9599      2.00000
     53      -0.9355      2.00000
     54      -0.6942      2.00000
     55      -0.4718      2.00000
     56      -0.3736      2.00000
     57      -0.2749      2.00000
     58      -0.1950      2.00000
     59      -0.1836      2.00000
     60      -0.1447      2.00000
     61      -0.0941      2.00000
     62      -0.0571      2.00000
     63       0.0111      2.00000
     64       0.0379      2.00000
     65       0.1015      2.00000
     66       0.1289      2.00000
     67       0.1595      2.00000
     68       0.1977      2.00000
     69       0.2411      2.00000
     70       0.2839      2.00000
     71       0.2954      2.00000
     72       0.3827      2.00000
     73       2.1146      2.00000
     74       2.3250      2.00000
     75       2.4536      2.00000
     76       2.4777      2.00000
     77       2.6069      2.00000
     78       2.7527      2.00000
     79       4.1453      0.00000
     80       4.3347      0.00000
     81       4.3803      0.00000
     82       4.4613      0.00000
     83       4.5935      0.00000
     84       4.7591      0.00000
     85       4.7701      0.00000
     86       4.8584      0.00000
     87       4.9504      0.00000
     88       4.9981      0.00000
     89       5.0482      0.00000
     90       5.0788      0.00000
     91       5.0945      0.00000
     92       5.0949      0.00000
     93       5.1496      0.00000
     94       5.1771      0.00000
     95       5.2286      0.00000
     96       5.3173      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4813      2.00000
      2     -59.3754      2.00000
      3     -59.2846      2.00000
      4     -59.2203      2.00000
      5     -59.1923      2.00000
      6     -59.1036      2.00000
      7     -28.3889      2.00000
      8     -28.2868      2.00000
      9     -28.1954      2.00000
     10     -28.1796      2.00000
     11     -28.1248      2.00000
     12     -28.1105      2.00000
     13     -28.1033      2.00000
     14     -28.0769      2.00000
     15     -28.0120      2.00000
     16     -28.0075      2.00000
     17     -27.9854      2.00000
     18     -27.9188      2.00000
     19     -27.9161      2.00000
     20     -27.8934      2.00000
     21     -27.8497      2.00000
     22     -27.8240      2.00000
     23     -27.8054      2.00000
     24     -27.7360      2.00000
     25     -12.8766      2.00000
     26     -12.7508      2.00000
     27     -12.6564      2.00000
     28     -12.5566      2.00000
     29     -12.5084      2.00000
     30     -12.4080      2.00000
     31     -12.2117      2.00000
     32     -12.0612      2.00000
     33     -11.9509      2.00000
     34     -11.8500      2.00000
     35     -11.8398      2.00000
     36     -11.6995      2.00000
     37      -4.4561      2.00000
     38      -4.2260      2.00000
     39      -3.9509      2.00000
     40      -3.6680      2.00000
     41      -3.6109      2.00000
     42      -3.2507      2.00000
     43      -2.4525      2.00000
     44      -2.0767      2.00000
     45      -2.0318      2.00000
     46      -1.9315      2.00000
     47      -1.8625      2.00000
     48      -1.7839      2.00000
     49      -1.7390      2.00000
     50      -1.6642      2.00000
     51      -1.6552      2.00000
     52      -1.6146      2.00000
     53      -1.4225      2.00000
     54      -1.2451      2.00000
     55      -0.9782      2.00000
     56      -0.8308      2.00000
     57      -0.7079      2.00000
     58      -0.6977      2.00000
     59      -0.6007      2.00000
     60      -0.4383      2.00000
     61      -0.3052      2.00000
     62      -0.2184      2.00000
     63      -0.1742      2.00000
     64      -0.1102      2.00000
     65      -0.0758      2.00000
     66      -0.0206      2.00000
     67      -0.0071      2.00000
     68       0.0148      2.00000
     69       0.0759      2.00000
     70       0.1093      2.00000
     71       0.1415      2.00000
     72       0.2075      2.00000
     73       2.0981      2.00000
     74       2.2357      2.00000
     75       2.3307      2.00000
     76       2.3890      2.00000
     77       2.4267      2.00000
     78       2.5394      2.00000
     79       3.9042      0.00000
     80       4.1122      0.00000
     81       4.2070      0.00000
     82       4.2923      0.00000
     83       4.4986      0.00000
     84       4.7077      0.00000
     85       4.8434      0.00000
     86       4.9264      0.00000
     87       5.0197      0.00000
     88       5.0971      0.00000
     89       5.1517      0.00000
     90       5.1559      0.00000
     91       5.1633      0.00000
     92       5.2075      0.00000
     93       5.2430      0.00000
     94       5.2825      0.00000
     95       5.3655      0.00000
     96       5.4666      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4797      2.00000
      2     -59.3737      2.00000
      3     -59.2829      2.00000
      4     -59.2186      2.00000
      5     -59.1906      2.00000
      6     -59.1019      2.00000
      7     -28.3773      2.00000
      8     -28.2752      2.00000
      9     -28.2228      2.00000
     10     -28.1838      2.00000
     11     -28.1211      2.00000
     12     -28.1203      2.00000
     13     -28.1132      2.00000
     14     -28.0916      2.00000
     15     -28.0288      2.00000
     16     -28.0181      2.00000
     17     -28.0004      2.00000
     18     -27.9620      2.00000
     19     -27.9368      2.00000
     20     -27.9267      2.00000
     21     -27.8603      2.00000
     22     -27.8487      2.00000
     23     -27.8346      2.00000
     24     -27.7466      2.00000
     25     -12.6127      2.00000
     26     -12.4900      2.00000
     27     -12.3974      2.00000
     28     -12.3005      2.00000
     29     -12.2488      2.00000
     30     -12.1568      2.00000
     31     -12.0482      2.00000
     32     -11.9086      2.00000
     33     -11.8053      2.00000
     34     -11.7053      2.00000
     35     -11.6989      2.00000
     36     -11.5648      2.00000
     37      -4.1571      2.00000
     38      -3.9422      2.00000
     39      -3.6957      2.00000
     40      -3.3920      2.00000
     41      -3.3847      2.00000
     42      -3.0785      2.00000
     43      -2.7915      2.00000
     44      -2.6898      2.00000
     45      -2.6378      2.00000
     46      -2.5693      2.00000
     47      -2.4839      2.00000
     48      -2.4665      2.00000
     49      -2.3775      2.00000
     50      -2.2618      2.00000
     51      -2.1309      2.00000
     52      -2.0762      2.00000
     53      -2.0116      2.00000
     54      -1.8696      2.00000
     55      -1.3777      2.00000
     56      -1.1785      2.00000
     57      -1.0025      2.00000
     58      -0.9913      2.00000
     59      -0.8282      2.00000
     60      -0.6489      2.00000
     61      -0.5762      2.00000
     62      -0.4709      2.00000
     63      -0.3799      2.00000
     64      -0.2963      2.00000
     65      -0.2833      2.00000
     66      -0.2598      2.00000
     67      -0.1962      2.00000
     68      -0.1573      2.00000
     69      -0.0665      2.00000
     70       0.0273      2.00000
     71       0.0288      2.00000
     72       0.1350      2.00000
     73       1.9462      2.00000
     74       2.0416      2.00000
     75       2.1352      2.00000
     76       2.2259      2.00000
     77       2.2271      2.00000
     78       2.3317      2.00000
     79       3.8895      0.00000
     80       4.1060      0.00000
     81       4.2586      0.00000
     82       4.3141      0.00000
     83       4.5434      0.00000
     84       4.7699      0.00000
     85       4.9981      0.00000
     86       5.0890      0.00000
     87       5.1869      0.00000
     88       5.2556      0.00000
     89       5.2768      0.00000
     90       5.3358      0.00000
     91       5.3600      0.00000
     92       5.3745      0.00000
     93       5.4250      0.00000
     94       5.4632      0.00000
     95       5.5523      0.00000
     96       5.6523      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4780      2.00000
      2     -59.3720      2.00000
      3     -59.2812      2.00000
      4     -59.2169      2.00000
      5     -59.1889      2.00000
      6     -59.1003      2.00000
      7     -28.3657      2.00000
      8     -28.2656      2.00000
      9     -28.2634      2.00000
     10     -28.1721      2.00000
     11     -28.1633      2.00000
     12     -28.1316      2.00000
     13     -28.1016      2.00000
     14     -28.0799      2.00000
     15     -28.0717      2.00000
     16     -28.0287      2.00000
     17     -28.0047      2.00000
     18     -27.9887      2.00000
     19     -27.9797      2.00000
     20     -27.9373      2.00000
     21     -27.8916      2.00000
     22     -27.8709      2.00000
     23     -27.8452      2.00000
     24     -27.7572      2.00000
     25     -12.3221      2.00000
     26     -12.2041      2.00000
     27     -12.1143      2.00000
     28     -12.0221      2.00000
     29     -11.9651      2.00000
     30     -11.8995      2.00000
     31     -11.8548      2.00000
     32     -11.7427      2.00000
     33     -11.6474      2.00000
     34     -11.5487      2.00000
     35     -11.5465      2.00000
     36     -11.4205      2.00000
     37      -3.9263      2.00000
     38      -3.7523      2.00000
     39      -3.6314      2.00000
     40      -3.5338      2.00000
     41      -3.3529      2.00000
     42      -3.3347      2.00000
     43      -3.3267      2.00000
     44      -3.2155      2.00000
     45      -3.1298      2.00000
     46      -3.0063      2.00000
     47      -2.9960      2.00000
     48      -2.9079      2.00000
     49      -2.7290      2.00000
     50      -2.6515      2.00000
     51      -2.6208      2.00000
     52      -2.5981      2.00000
     53      -2.4991      2.00000
     54      -2.4020      2.00000
     55      -1.5739      2.00000
     56      -1.3336      2.00000
     57      -1.1319      2.00000
     58      -1.0945      2.00000
     59      -0.9926      2.00000
     60      -0.8319      2.00000
     61      -0.8178      2.00000
     62      -0.7079      2.00000
     63      -0.6071      2.00000
     64      -0.5535      2.00000
     65      -0.5032      2.00000
     66      -0.4047      2.00000
     67      -0.3873      2.00000
     68      -0.2674      2.00000
     69      -0.1727      2.00000
     70      -0.0730      2.00000
     71      -0.0694      2.00000
     72       0.0470      2.00000
     73       1.7599      2.00000
     74       1.8543      2.00000
     75       1.9477      2.00000
     76       2.0395      2.00000
     77       2.0426      2.00000
     78       2.1465      2.00000
     79       4.0965      0.00000
     80       4.3008      0.00000
     81       4.4920      0.00000
     82       4.4939      0.00000
     83       4.7004      0.00000
     84       4.9160      0.00000
     85       5.1418      0.00000
     86       5.3123      0.00000
     87       5.4060      0.00000
     88       5.4197      0.00000
     89       5.4822      0.00000
     90       5.5251      0.00000
     91       5.5869      0.00000
     92       5.6298      0.00000
     93       5.6923      0.00000
     94       5.7032      0.00000
     95       5.7810      0.00000
     96       5.8615      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4765      2.00000
      2     -59.3706      2.00000
      3     -59.2798      2.00000
      4     -59.2154      2.00000
      5     -59.1874      2.00000
      6     -59.0988      2.00000
      7     -28.3555      2.00000
      8     -28.3028      2.00000
      9     -28.2531      2.00000
     10     -28.2007      2.00000
     11     -28.1618      2.00000
     12     -28.1409      2.00000
     13     -28.1091      2.00000
     14     -28.0914      2.00000
     15     -28.0696      2.00000
     16     -28.0419      2.00000
     17     -28.0381      2.00000
     18     -28.0171      2.00000
     19     -27.9784      2.00000
     20     -27.9466      2.00000
     21     -27.9290      2.00000
     22     -27.8802      2.00000
     23     -27.8546      2.00000
     24     -27.7666      2.00000
     25     -12.0362      2.00000
     26     -11.9253      2.00000
     27     -11.8397      2.00000
     28     -11.7585      2.00000
     29     -11.7001      2.00000
     30     -11.6896      2.00000
     31     -11.6271      2.00000
     32     -11.5749      2.00000
     33     -11.4942      2.00000
     34     -11.4010      2.00000
     35     -11.3993      2.00000
     36     -11.2849      2.00000
     37      -4.2166      2.00000
     38      -4.1462      2.00000
     39      -4.0560      2.00000
     40      -3.9615      2.00000
     41      -3.8580      2.00000
     42      -3.8116      2.00000
     43      -3.5779      2.00000
     44      -3.5141      2.00000
     45      -3.4180      2.00000
     46      -3.3287      2.00000
     47      -3.1577      2.00000
     48      -3.1263      2.00000
     49      -3.0791      2.00000
     50      -2.9157      2.00000
     51      -2.7486      2.00000
     52      -2.7107      2.00000
     53      -2.5808      2.00000
     54      -2.3729      2.00000
     55      -1.6127      2.00000
     56      -1.3748      2.00000
     57      -1.2374      2.00000
     58      -1.1258      2.00000
     59      -1.1170      2.00000
     60      -1.0264      2.00000
     61      -0.9665      2.00000
     62      -0.8977      2.00000
     63      -0.7870      2.00000
     64      -0.7579      2.00000
     65      -0.6940      2.00000
     66      -0.5617      2.00000
     67      -0.5001      2.00000
     68      -0.3693      2.00000
     69      -0.2705      2.00000
     70      -0.1668      2.00000
     71      -0.1646      2.00000
     72      -0.0382      2.00000
     73       1.6378      2.00000
     74       1.7341      2.00000
     75       1.8274      2.00000
     76       1.9191      2.00000
     77       1.9204      2.00000
     78       2.0263      2.00000
     79       4.3973      0.00000
     80       4.5760      0.00000
     81       4.7315      0.00000
     82       4.7965      0.00000
     83       4.8881      0.00000
     84       5.0802      0.00000
     85       5.2347      0.00000
     86       5.4102      0.00000
     87       5.5343      0.00000
     88       5.5433      0.00000
     89       5.6445      0.00000
     90       5.7728      0.00000
     91       5.7846      0.00000
     92       5.8807      0.00000
     93       5.9622      0.00000
     94       6.0419      0.00000
     95       6.0789      0.00000
     96       6.1340      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4754      2.00000
      2     -59.3695      2.00000
      3     -59.2787      2.00000
      4     -59.2143      2.00000
      5     -59.1863      2.00000
      6     -59.0977      2.00000
      7     -28.3479      2.00000
      8     -28.3302      2.00000
      9     -28.2455      2.00000
     10     -28.2281      2.00000
     11     -28.1541      2.00000
     12     -28.1478      2.00000
     13     -28.1365      2.00000
     14     -28.0838      2.00000
     15     -28.0692      2.00000
     16     -28.0620      2.00000
     17     -28.0450      2.00000
     18     -28.0445      2.00000
     19     -27.9707      2.00000
     20     -27.9564      2.00000
     21     -27.9535      2.00000
     22     -27.8870      2.00000
     23     -27.8615      2.00000
     24     -27.7734      2.00000
     25     -11.7981      2.00000
     26     -11.6960      2.00000
     27     -11.6200      2.00000
     28     -11.5733      2.00000
     29     -11.5184      2.00000
     30     -11.4764      2.00000
     31     -11.4646      2.00000
     32     -11.4122      2.00000
     33     -11.3571      2.00000
     34     -11.2830      2.00000
     35     -11.2798      2.00000
     36     -11.1787      2.00000
     37      -4.6531      2.00000
     38      -4.5663      2.00000
     39      -4.4785      2.00000
     40      -4.3829      2.00000
     41      -4.3002      2.00000
     42      -4.2368      2.00000
     43      -3.8933      2.00000
     44      -3.8089      2.00000
     45      -3.7235      2.00000
     46      -3.6241      2.00000
     47      -3.5036      2.00000
     48      -3.4401      2.00000
     49      -2.9790      2.00000
     50      -2.8027      2.00000
     51      -2.6475      2.00000
     52      -2.5144      2.00000
     53      -2.4766      2.00000
     54      -2.2594      2.00000
     55      -1.5846      2.00000
     56      -1.4000      2.00000
     57      -1.3164      2.00000
     58      -1.2086      2.00000
     59      -1.1617      2.00000
     60      -1.1353      2.00000
     61      -1.0591      2.00000
     62      -1.0333      2.00000
     63      -0.9150      2.00000
     64      -0.8958      2.00000
     65      -0.8274      2.00000
     66      -0.6730      2.00000
     67      -0.5852      2.00000
     68      -0.4473      2.00000
     69      -0.3448      2.00000
     70      -0.2377      2.00000
     71      -0.2368      2.00000
     72      -0.1030      2.00000
     73       1.5921      2.00000
     74       1.6904      2.00000
     75       1.7837      2.00000
     76       1.8759      2.00000
     77       1.8798      2.00000
     78       1.9872      2.00000
     79       4.6013      0.00000
     80       4.7463      0.00000
     81       4.8645      0.00000
     82       4.9981      0.00000
     83       5.0264      0.00000
     84       5.2265      0.00000
     85       5.2835      0.00000
     86       5.4863      0.00000
     87       5.5988      0.00000
     88       5.6202      0.00000
     89       5.7092      0.00000
     90       5.8334      0.00000
     91       5.9931      0.00000
     92       6.0913      0.00000
     93       6.1554      0.00000
     94       6.2351      0.00000
     95       6.3281      0.00000
     96       6.3578      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4748      2.00000
      2     -59.3689      2.00000
      3     -59.2781      2.00000
      4     -59.2138      2.00000
      5     -59.1858      2.00000
      6     -59.0971      2.00000
      7     -28.3447      2.00000
      8     -28.3438      2.00000
      9     -28.2427      2.00000
     10     -28.2414      2.00000
     11     -28.1515      2.00000
     12     -28.1510      2.00000
     13     -28.1500      2.00000
     14     -28.0837      2.00000
     15     -28.0797      2.00000
     16     -28.0591      2.00000
     17     -28.0579      2.00000
     18     -28.0486      2.00000
     19     -27.9710      2.00000
     20     -27.9666      2.00000
     21     -27.9572      2.00000
     22     -27.8907      2.00000
     23     -27.8651      2.00000
     24     -27.7771      2.00000
     25     -11.6581      2.00000
     26     -11.5639      2.00000
     27     -11.5107      2.00000
     28     -11.4675      2.00000
     29     -11.4257      2.00000
     30     -11.3766      2.00000
     31     -11.3359      2.00000
     32     -11.3313      2.00000
     33     -11.2658      2.00000
     34     -11.2128      2.00000
     35     -11.2118      2.00000
     36     -11.1200      2.00000
     37      -4.8926      2.00000
     38      -4.8041      2.00000
     39      -4.7163      2.00000
     40      -4.6207      2.00000
     41      -4.5420      2.00000
     42      -4.4756      2.00000
     43      -4.0836      2.00000
     44      -3.9934      2.00000
     45      -3.9063      2.00000
     46      -3.8048      2.00000
     47      -3.7045      2.00000
     48      -3.6325      2.00000
     49      -2.8383      2.00000
     50      -2.6865      2.00000
     51      -2.5591      2.00000
     52      -2.4140      2.00000
     53      -2.4095      2.00000
     54      -2.2068      2.00000
     55      -1.5480      2.00000
     56      -1.4367      2.00000
     57      -1.3349      2.00000
     58      -1.2698      2.00000
     59      -1.2268      2.00000
     60      -1.1404      2.00000
     61      -1.1155      2.00000
     62      -1.0873      2.00000
     63      -0.9882      2.00000
     64      -0.9618      2.00000
     65      -0.8965      2.00000
     66      -0.7326      2.00000
     67      -0.6306      2.00000
     68      -0.4891      2.00000
     69      -0.3842      2.00000
     70      -0.2753      2.00000
     71      -0.2746      2.00000
     72      -0.1372      2.00000
     73       1.5930      2.00000
     74       1.6881      2.00000
     75       1.7815      2.00000
     76       1.8738      2.00000
     77       1.8847      2.00000
     78       1.9887      2.00000
     79       4.6101      0.00000
     80       4.7554      0.00000
     81       4.8769      0.00000
     82       5.0180      0.00000
     83       5.0956      0.00000
     84       5.3035      0.00000
     85       5.3158      0.00000
     86       5.5985      0.00000
     87       5.6509      0.00000
     88       5.6868      0.00000
     89       5.7816      0.00000
     90       5.9078      0.00000
     91       6.0042      0.00000
     92       6.1919      0.00000
     93       6.2997      0.00000
     94       6.3396      0.00000
     95       6.4255      0.00000
     96       6.4405      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4816      2.00000
      2     -59.3756      2.00000
      3     -59.2848      2.00000
      4     -59.2205      2.00000
      5     -59.1925      2.00000
      6     -59.1038      2.00000
      7     -28.3905      2.00000
      8     -28.2884      2.00000
      9     -28.1970      2.00000
     10     -28.1722      2.00000
     11     -28.1263      2.00000
     12     -28.1104      2.00000
     13     -28.1049      2.00000
     14     -28.0695      2.00000
     15     -28.0136      2.00000
     16     -28.0074      2.00000
     17     -27.9780      2.00000
     18     -27.9160      2.00000
     19     -27.9114      2.00000
     20     -27.8860      2.00000
     21     -27.8496      2.00000
     22     -27.8239      2.00000
     23     -27.7980      2.00000
     24     -27.7359      2.00000
     25     -12.9112      2.00000
     26     -12.7851      2.00000
     27     -12.6905      2.00000
     28     -12.5904      2.00000
     29     -12.5426      2.00000
     30     -12.4414      2.00000
     31     -12.2330      2.00000
     32     -12.0813      2.00000
     33     -11.9701      2.00000
     34     -11.8690      2.00000
     35     -11.8584      2.00000
     36     -11.7173      2.00000
     37      -4.4961      2.00000
     38      -4.2642      2.00000
     39      -3.9859      2.00000
     40      -3.7060      2.00000
     41      -3.6424      2.00000
     42      -3.2800      2.00000
     43      -2.4281      2.00000
     44      -2.0021      2.00000
     45      -1.8996      2.00000
     46      -1.8038      2.00000
     47      -1.7296      2.00000
     48      -1.6475      2.00000
     49      -1.6024      2.00000
     50      -1.5914      2.00000
     51      -1.5289      2.00000
     52      -1.5072      2.00000
     53      -1.2692      2.00000
     54      -1.0873      2.00000
     55      -0.9506      2.00000
     56      -0.8382      2.00000
     57      -0.7333      2.00000
     58      -0.6860      2.00000
     59      -0.6328      2.00000
     60      -0.5335      2.00000
     61      -0.2713      2.00000
     62      -0.2122      2.00000
     63      -0.1791      2.00000
     64      -0.1016      2.00000
     65      -0.0804      2.00000
     66      -0.0077      2.00000
     67       0.0131      2.00000
     68       0.0422      2.00000
     69       0.0549      2.00000
     70       0.0948      2.00000
     71       0.1370      2.00000
     72       0.1859      2.00000
     73       2.1503      2.00000
     74       2.3002      2.00000
     75       2.3979      2.00000
     76       2.4464      2.00000
     77       2.4958      2.00000
     78       2.6118      2.00000
     79       3.8953      0.00000
     80       4.0998      0.00000
     81       4.1888      0.00000
     82       4.2667      0.00000
     83       4.4483      0.00000
     84       4.6360      0.00000
     85       4.8168      0.00000
     86       4.8969      0.00000
     87       4.9838      0.00000
     88       5.0667      0.00000
     89       5.1228      0.00000
     90       5.1376      0.00000
     91       5.1642      0.00000
     92       5.1689      0.00000
     93       5.2249      0.00000
     94       5.2526      0.00000
     95       5.3435      0.00000
     96       5.4421      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4800      2.00000
      2     -59.3741      2.00000
      3     -59.2833      2.00000
      4     -59.2190      2.00000
      5     -59.1910      2.00000
      6     -59.1023      2.00000
      7     -28.3800      2.00000
      8     -28.2778      2.00000
      9     -28.2094      2.00000
     10     -28.1864      2.00000
     11     -28.1223      2.00000
     12     -28.1158      2.00000
     13     -28.1069      2.00000
     14     -28.0943      2.00000
     15     -28.0194      2.00000
     16     -28.0154      2.00000
     17     -28.0030      2.00000
     18     -27.9486      2.00000
     19     -27.9280      2.00000
     20     -27.9234      2.00000
     21     -27.8616      2.00000
     22     -27.8359      2.00000
     23     -27.8353      2.00000
     24     -27.7479      2.00000
     25     -12.6754      2.00000
     26     -12.5517      2.00000
     27     -12.4587      2.00000
     28     -12.3610      2.00000
     29     -12.3102      2.00000
     30     -12.2156      2.00000
     31     -12.0870      2.00000
     32     -11.9443      2.00000
     33     -11.8393      2.00000
     34     -11.7391      2.00000
     35     -11.7318      2.00000
     36     -11.5961      2.00000
     37      -4.2188      2.00000
     38      -3.9986      2.00000
     39      -3.7410      2.00000
     40      -3.4369      2.00000
     41      -3.4189      2.00000
     42      -3.0707      2.00000
     43      -2.5713      2.00000
     44      -2.5001      2.00000
     45      -2.4648      2.00000
     46      -2.3741      2.00000
     47      -2.2784      2.00000
     48      -2.2417      2.00000
     49      -2.1647      2.00000
     50      -2.1041      2.00000
     51      -1.8959      2.00000
     52      -1.8690      2.00000
     53      -1.7794      2.00000
     54      -1.6275      2.00000
     55      -1.3987      2.00000
     56      -1.2441      2.00000
     57      -1.1200      2.00000
     58      -1.0973      2.00000
     59      -0.9953      2.00000
     60      -0.8241      2.00000
     61      -0.4931      2.00000
     62      -0.4630      2.00000
     63      -0.3859      2.00000
     64      -0.3193      2.00000
     65      -0.2872      2.00000
     66      -0.2195      2.00000
     67      -0.2063      2.00000
     68      -0.1908      2.00000
     69      -0.1327      2.00000
     70      -0.1166      2.00000
     71      -0.0469      2.00000
     72       0.0049      2.00000
     73       2.1155      2.00000
     74       2.2052      2.00000
     75       2.2989      2.00000
     76       2.3896      2.00000
     77       2.3905      2.00000
     78       2.4902      2.00000
     79       3.7445      0.00000
     80       3.9645      0.00000
     81       4.1123      0.00000
     82       4.1733      0.00000
     83       4.3955      0.00000
     84       4.6078      0.00000
     85       4.9361      0.00000
     86       5.0441      0.00000
     87       5.1236      0.00000
     88       5.1948      0.00000
     89       5.2322      0.00000
     90       5.2921      0.00000
     91       5.3227      0.00000
     92       5.3545      0.00000
     93       5.3820      0.00000
     94       5.4594      0.00000
     95       5.5507      0.00000
     96       5.6437      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4784      2.00000
      2     -59.3725      2.00000
      3     -59.2817      2.00000
      4     -59.2173      2.00000
      5     -59.1893      2.00000
      6     -59.1007      2.00000
      7     -28.3687      2.00000
      8     -28.2665      2.00000
      9     -28.2484      2.00000
     10     -28.1751      2.00000
     11     -28.1460      2.00000
     12     -28.1351      2.00000
     13     -28.1046      2.00000
     14     -28.0830      2.00000
     15     -28.0545      2.00000
     16     -28.0323      2.00000
     17     -27.9917      2.00000
     18     -27.9876      2.00000
     19     -27.9625      2.00000
     20     -27.9408      2.00000
     21     -27.8744      2.00000
     22     -27.8744      2.00000
     23     -27.8488      2.00000
     24     -27.7608      2.00000
     25     -12.4020      2.00000
     26     -12.2825      2.00000
     27     -12.1918      2.00000
     28     -12.0980      2.00000
     29     -12.0427      2.00000
     30     -11.9651      2.00000
     31     -11.9113      2.00000
     32     -11.7872      2.00000
     33     -11.6896      2.00000
     34     -11.5905      2.00000
     35     -11.5870      2.00000
     36     -11.4586      2.00000
     37      -3.9375      2.00000
     38      -3.7371      2.00000
     39      -3.5224      2.00000
     40      -3.3099      2.00000
     41      -3.1854      2.00000
     42      -3.1633      2.00000
     43      -3.1135      2.00000
     44      -3.0278      2.00000
     45      -2.9296      2.00000
     46      -2.8607      2.00000
     47      -2.8424      2.00000
     48      -2.7817      2.00000
     49      -2.6101      2.00000
     50      -2.4975      2.00000
     51      -2.4084      2.00000
     52      -2.3519      2.00000
     53      -2.3072      2.00000
     54      -2.1879      2.00000
     55      -1.6876      2.00000
     56      -1.4903      2.00000
     57      -1.3320      2.00000
     58      -1.2871      2.00000
     59      -1.1913      2.00000
     60      -1.0266      2.00000
     61      -0.7567      2.00000
     62      -0.6987      2.00000
     63      -0.6250      2.00000
     64      -0.5501      2.00000
     65      -0.5129      2.00000
     66      -0.4520      2.00000
     67      -0.4439      2.00000
     68      -0.4059      2.00000
     69      -0.3459      2.00000
     70      -0.3290      2.00000
     71      -0.2600      2.00000
     72      -0.1777      2.00000
     73       2.0005      2.00000
     74       2.0912      2.00000
     75       2.1843      2.00000
     76       2.2764      2.00000
     77       2.2849      2.00000
     78       2.3837      2.00000
     79       3.8091      0.00000
     80       4.0298      0.00000
     81       4.2279      0.00000
     82       4.2501      0.00000
     83       4.4884      0.00000
     84       4.7227      0.00000
     85       5.0743      0.00000
     86       5.2306      0.00000
     87       5.3316      0.00000
     88       5.3613      0.00000
     89       5.4284      0.00000
     90       5.4864      0.00000
     91       5.5463      0.00000
     92       5.6583      0.00000
     93       5.6714      0.00000
     94       5.7393      0.00000
     95       5.8230      0.00000
     96       5.9072      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4769      2.00000
      2     -59.3709      2.00000
      3     -59.2802      2.00000
      4     -59.2158      2.00000
      5     -59.1878      2.00000
      6     -59.0992      2.00000
      7     -28.3581      2.00000
      8     -28.2847      2.00000
      9     -28.2558      2.00000
     10     -28.1825      2.00000
     11     -28.1644      2.00000
     12     -28.1473      2.00000
     13     -28.0940      2.00000
     14     -28.0909      2.00000
     15     -28.0723      2.00000
     16     -28.0445      2.00000
     17     -28.0238      2.00000
     18     -27.9989      2.00000
     19     -27.9810      2.00000
     20     -27.9530      2.00000
     21     -27.9109      2.00000
     22     -27.8865      2.00000
     23     -27.8610      2.00000
     24     -27.7729      2.00000
     25     -12.1176      2.00000
     26     -12.0041      2.00000
     27     -11.9169      2.00000
     28     -11.8309      2.00000
     29     -11.7671      2.00000
     30     -11.7539      2.00000
     31     -11.6893      2.00000
     32     -11.6231      2.00000
     33     -11.5358      2.00000
     34     -11.4397      2.00000
     35     -11.4394      2.00000
     36     -11.3204      2.00000
     37      -3.9281      2.00000
     38      -3.8592      2.00000
     39      -3.7724      2.00000
     40      -3.6762      2.00000
     41      -3.5418      2.00000
     42      -3.5223      2.00000
     43      -3.4449      2.00000
     44      -3.3564      2.00000
     45      -3.2522      2.00000
     46      -3.1622      2.00000
     47      -3.1087      2.00000
     48      -2.9109      2.00000
     49      -2.8719      2.00000
     50      -2.8041      2.00000
     51      -2.7933      2.00000
     52      -2.7009      2.00000
     53      -2.5809      2.00000
     54      -2.4169      2.00000
     55      -1.7888      2.00000
     56      -1.5816      2.00000
     57      -1.4477      2.00000
     58      -1.3596      2.00000
     59      -1.3269      2.00000
     60      -1.1744      2.00000
     61      -0.9931      2.00000
     62      -0.9154      2.00000
     63      -0.8429      2.00000
     64      -0.7640      2.00000
     65      -0.7174      2.00000
     66      -0.6645      2.00000
     67      -0.6505      2.00000
     68      -0.6018      2.00000
     69      -0.5494      2.00000
     70      -0.5256      2.00000
     71      -0.4589      2.00000
     72      -0.3543      2.00000
     73       1.9062      2.00000
     74       1.9993      2.00000
     75       2.0926      2.00000
     76       2.1845      2.00000
     77       2.1896      2.00000
     78       2.2919      2.00000
     79       4.0766      0.00000
     80       4.2805      0.00000
     81       4.4823      0.00000
     82       4.5125      0.00000
     83       4.7073      0.00000
     84       4.9466      0.00000
     85       5.2061      0.00000
     86       5.3810      0.00000
     87       5.4890      0.00000
     88       5.5003      0.00000
     89       5.5916      0.00000
     90       5.7233      0.00000
     91       5.8351      0.00000
     92       5.9313      0.00000
     93       6.0321      0.00000
     94       6.0963      0.00000
     95       6.1248      0.00000
     96       6.2315      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4757      2.00000
      2     -59.3697      2.00000
      3     -59.2789      2.00000
      4     -59.2146      2.00000
      5     -59.1866      2.00000
      6     -59.0979      2.00000
      7     -28.3495      2.00000
      8     -28.3140      2.00000
      9     -28.2471      2.00000
     10     -28.2119      2.00000
     11     -28.1572      2.00000
     12     -28.1557      2.00000
     13     -28.1202      2.00000
     14     -28.0854      2.00000
     15     -28.0636      2.00000
     16     -28.0544      2.00000
     17     -28.0531      2.00000
     18     -28.0283      2.00000
     19     -27.9723      2.00000
     20     -27.9629      2.00000
     21     -27.9402      2.00000
     22     -27.8964      2.00000
     23     -27.8709      2.00000
     24     -27.7829      2.00000
     25     -11.8583      2.00000
     26     -11.7530      2.00000
     27     -11.6728      2.00000
     28     -11.6151      2.00000
     29     -11.5647      2.00000
     30     -11.5199      2.00000
     31     -11.5093      2.00000
     32     -11.4495      2.00000
     33     -11.3909      2.00000
     34     -11.3089      2.00000
     35     -11.3063      2.00000
     36     -11.2009      2.00000
     37      -4.3735      2.00000
     38      -4.2954      2.00000
     39      -4.2062      2.00000
     40      -4.1119      2.00000
     41      -4.0225      2.00000
     42      -3.9663      2.00000
     43      -3.7026      2.00000
     44      -3.6286      2.00000
     45      -3.5451      2.00000
     46      -3.4493      2.00000
     47      -3.3040      2.00000
     48      -3.2602      2.00000
     49      -3.0287      2.00000
     50      -2.8428      2.00000
     51      -2.6816      2.00000
     52      -2.5650      2.00000
     53      -2.5084      2.00000
     54      -2.2908      2.00000
     55      -1.7883      2.00000
     56      -1.6266      2.00000
     57      -1.5261      2.00000
     58      -1.4165      2.00000
     59      -1.3888      2.00000
     60      -1.2726      2.00000
     61      -1.1805      2.00000
     62      -1.0892      2.00000
     63      -1.0093      2.00000
     64      -0.9327      2.00000
     65      -0.8746      2.00000
     66      -0.8275      2.00000
     67      -0.8178      2.00000
     68      -0.7517      2.00000
     69      -0.7091      2.00000
     70      -0.6865      2.00000
     71      -0.6133      2.00000
     72      -0.5065      2.00000
     73       1.8667      2.00000
     74       1.9642      2.00000
     75       2.0576      2.00000
     76       2.1494      2.00000
     77       2.1515      2.00000
     78       2.2588      2.00000
     79       4.4427      0.00000
     80       4.6228      0.00000
     81       4.7919      0.00000
     82       4.8852      0.00000
     83       4.9786      0.00000
     84       5.1829      0.00000
     85       5.3414      0.00000
     86       5.4756      0.00000
     87       5.5801      0.00000
     88       5.6365      0.00000
     89       5.6873      0.00000
     90       5.8453      0.00000
     91       5.9180      0.00000
     92       6.0374      0.00000
     93       6.1375      0.00000
     94       6.1688      0.00000
     95       6.2316      0.00000
     96       6.3967      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4748      2.00000
      2     -59.3689      2.00000
      3     -59.2781      2.00000
      4     -59.2138      2.00000
      5     -59.1858      2.00000
      6     -59.0971      2.00000
      7     -28.3438      2.00000
      8     -28.3328      2.00000
      9     -28.2414      2.00000
     10     -28.2308      2.00000
     11     -28.1637      2.00000
     12     -28.1501      2.00000
     13     -28.1392      2.00000
     14     -28.0798      2.00000
     15     -28.0719      2.00000
     16     -28.0609      2.00000
     17     -28.0579      2.00000
     18     -28.0472      2.00000
     19     -27.9694      2.00000
     20     -27.9667      2.00000
     21     -27.9591      2.00000
     22     -27.9029      2.00000
     23     -27.8773      2.00000
     24     -27.7893      2.00000
     25     -11.6700      2.00000
     26     -11.5737      2.00000
     27     -11.5168      2.00000
     28     -11.4740      2.00000
     29     -11.4284      2.00000
     30     -11.3830      2.00000
     31     -11.3447      2.00000
     32     -11.3335      2.00000
     33     -11.2686      2.00000
     34     -11.2137      2.00000
     35     -11.2124      2.00000
     36     -11.1193      2.00000
     37      -4.6985      2.00000
     38      -4.6120      2.00000
     39      -4.5240      2.00000
     40      -4.4288      2.00000
     41      -4.3478      2.00000
     42      -4.2836      2.00000
     43      -3.9612      2.00000
     44      -3.8776      2.00000
     45      -3.7925      2.00000
     46      -3.6926      2.00000
     47      -3.5864      2.00000
     48      -3.5226      2.00000
     49      -2.8565      2.00000
     50      -2.7001      2.00000
     51      -2.5668      2.00000
     52      -2.4152      2.00000
     53      -2.4143      2.00000
     54      -2.2057      2.00000
     55      -1.7591      2.00000
     56      -1.6661      2.00000
     57      -1.5647      2.00000
     58      -1.4647      2.00000
     59      -1.3990      2.00000
     60      -1.3267      2.00000
     61      -1.3033      2.00000
     62      -1.2054      2.00000
     63      -1.1060      2.00000
     64      -1.0492      2.00000
     65      -0.9606      2.00000
     66      -0.9325      2.00000
     67      -0.9301      2.00000
     68      -0.8430      2.00000
     69      -0.8066      2.00000
     70      -0.7908      2.00000
     71      -0.7044      2.00000
     72      -0.6181      2.00000
     73       1.8702      2.00000
     74       1.9735      2.00000
     75       2.0670      2.00000
     76       2.1600      2.00000
     77       2.1640      2.00000
     78       2.2766      2.00000
     79       4.7477      0.00000
     80       4.8948      0.00000
     81       5.0245      0.00000
     82       5.1742      0.00000
     83       5.2151      0.00000
     84       5.3408      0.00000
     85       5.4749      0.00000
     86       5.5430      0.00000
     87       5.6328      0.00000
     88       5.7287      0.00000
     89       5.7696      0.00000
     90       5.8820      0.00000
     91       5.9072      0.00000
     92       6.0366      0.00000
     93       6.1457      0.00000
     94       6.1729      0.00000
     95       6.2510      0.00000
     96       6.2644      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4746      2.00000
      2     -59.3686      2.00000
      3     -59.2778      2.00000
      4     -59.2135      2.00000
      5     -59.1855      2.00000
      6     -59.0968      2.00000
      7     -28.3419      2.00000
      8     -28.3394      2.00000
      9     -28.2394      2.00000
     10     -28.2374      2.00000
     11     -28.1659      2.00000
     12     -28.1481      2.00000
     13     -28.1458      2.00000
     14     -28.0785      2.00000
     15     -28.0778      2.00000
     16     -28.0631      2.00000
     17     -28.0560      2.00000
     18     -28.0538      2.00000
     19     -27.9716      2.00000
     20     -27.9657      2.00000
     21     -27.9647      2.00000
     22     -27.9051      2.00000
     23     -27.8796      2.00000
     24     -27.7916      2.00000
     25     -11.5993      2.00000
     26     -11.5081      2.00000
     27     -11.4687      2.00000
     28     -11.4190      2.00000
     29     -11.3874      2.00000
     30     -11.3272      2.00000
     31     -11.2939      2.00000
     32     -11.2808      2.00000
     33     -11.2252      2.00000
     34     -11.1804      2.00000
     35     -11.1731      2.00000
     36     -11.0900      2.00000
     37      -4.8134      2.00000
     38      -4.7255      2.00000
     39      -4.6376      2.00000
     40      -4.5423      2.00000
     41      -4.4629      2.00000
     42      -4.3972      2.00000
     43      -4.0554      2.00000
     44      -3.9691      2.00000
     45      -3.8830      2.00000
     46      -3.7823      2.00000
     47      -3.6845      2.00000
     48      -3.6165      2.00000
     49      -2.7832      2.00000
     50      -2.6397      2.00000
     51      -2.5198      2.00000
     52      -2.3827      2.00000
     53      -2.3631      2.00000
     54      -2.1797      2.00000
     55      -1.7458      2.00000
     56      -1.6781      2.00000
     57      -1.5772      2.00000
     58      -1.4785      2.00000
     59      -1.4012      2.00000
     60      -1.3491      2.00000
     61      -1.3414      2.00000
     62      -1.2488      2.00000
     63      -1.1322      2.00000
     64      -1.0956      2.00000
     65      -0.9938      2.00000
     66      -0.9652      2.00000
     67      -0.9632      2.00000
     68      -0.8810      2.00000
     69      -0.8386      2.00000
     70      -0.8223      2.00000
     71      -0.7307      2.00000
     72      -0.6635      2.00000
     73       1.8801      2.00000
     74       1.9845      2.00000
     75       2.0782      2.00000
     76       2.1717      2.00000
     77       2.1785      2.00000
     78       2.2919      2.00000
     79       4.8351      0.00000
     80       4.9645      0.00000
     81       5.0855      0.00000
     82       5.2385      0.00000
     83       5.3385      0.00000
     84       5.4234      0.00000
     85       5.5420      0.00000
     86       5.5889      0.00000
     87       5.6632      0.00000
     88       5.7693      0.00000
     89       5.8536      0.00000
     90       5.8624      0.00000
     91       5.9551      0.00000
     92       6.0819      0.00000
     93       6.1476      0.00000
     94       6.2028      0.00000
     95       6.2599      0.00000
     96       6.3333      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4786      2.00000
      2     -59.3726      2.00000
      3     -59.2818      2.00000
      4     -59.2175      2.00000
      5     -59.1895      2.00000
      6     -59.1008      2.00000
      7     -28.3697      2.00000
      8     -28.2675      2.00000
      9     -28.2413      2.00000
     10     -28.1761      2.00000
     11     -28.1389      2.00000
     12     -28.1375      2.00000
     13     -28.1056      2.00000
     14     -28.0840      2.00000
     15     -28.0474      2.00000
     16     -28.0346      2.00000
     17     -27.9927      2.00000
     18     -27.9805      2.00000
     19     -27.9554      2.00000
     20     -27.9431      2.00000
     21     -27.8767      2.00000
     22     -27.8673      2.00000
     23     -27.8511      2.00000
     24     -27.7631      2.00000
     25     -12.4294      2.00000
     26     -12.3093      2.00000
     27     -12.2184      2.00000
     28     -12.1240      2.00000
     29     -12.0693      2.00000
     30     -11.9889      2.00000
     31     -11.9295      2.00000
     32     -11.8024      2.00000
     33     -11.7040      2.00000
     34     -11.6049      2.00000
     35     -11.6009      2.00000
     36     -11.4716      2.00000
     37      -3.9490      2.00000
     38      -3.7430      2.00000
     39      -3.5127      2.00000
     40      -3.2279      2.00000
     41      -3.1678      2.00000
     42      -3.0854      2.00000
     43      -2.9966      2.00000
     44      -2.9169      2.00000
     45      -2.8457      2.00000
     46      -2.7946      2.00000
     47      -2.7593      2.00000
     48      -2.6764      2.00000
     49      -2.5861      2.00000
     50      -2.3766      2.00000
     51      -2.2989      2.00000
     52      -2.2139      2.00000
     53      -2.1883      2.00000
     54      -2.0670      2.00000
     55      -1.7612      2.00000
     56      -1.5866      2.00000
     57      -1.4471      2.00000
     58      -1.4053      2.00000
     59      -1.3086      2.00000
     60      -1.1454      2.00000
     61      -0.8216      2.00000
     62      -0.7336      2.00000
     63      -0.6908      2.00000
     64      -0.6377      2.00000
     65      -0.5428      2.00000
     66      -0.5282      2.00000
     67      -0.4813      2.00000
     68      -0.4241      2.00000
     69      -0.4138      2.00000
     70      -0.3884      2.00000
     71      -0.3116      2.00000
     72      -0.1592      2.00000
     73       2.1077      2.00000
     74       2.1991      2.00000
     75       2.2914      2.00000
     76       2.3838      2.00000
     77       2.3953      2.00000
     78       2.4927      2.00000
     79       3.6732      0.00000
     80       3.9034      0.00000
     81       4.1085      0.00000
     82       4.1385      0.00000
     83       4.3909      0.00000
     84       4.6328      0.00000
     85       5.0431      0.00000
     86       5.1915      0.00000
     87       5.2936      0.00000
     88       5.3291      0.00000
     89       5.3925      0.00000
     90       5.4684      0.00000
     91       5.5037      0.00000
     92       5.6632      0.00000
     93       5.6670      0.00000
     94       5.7563      0.00000
     95       5.8345      0.00000
     96       5.9259      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4771      2.00000
      2     -59.3711      2.00000
      3     -59.2804      2.00000
      4     -59.2160      2.00000
      5     -59.1880      2.00000
      6     -59.0994      2.00000
      7     -28.3595      2.00000
      8     -28.2720      2.00000
      9     -28.2572      2.00000
     10     -28.1697      2.00000
     11     -28.1658      2.00000
     12     -28.1538      2.00000
     13     -28.0954      2.00000
     14     -28.0781      2.00000
     15     -28.0737      2.00000
     16     -28.0509      2.00000
     17     -28.0111      2.00000
     18     -27.9861      2.00000
     19     -27.9824      2.00000
     20     -27.9595      2.00000
     21     -27.8981      2.00000
     22     -27.8930      2.00000
     23     -27.8674      2.00000
     24     -27.7794      2.00000
     25     -12.1605      2.00000
     26     -12.0457      2.00000
     27     -11.9578      2.00000
     28     -11.8700      2.00000
     29     -11.8081      2.00000
     30     -11.7819      2.00000
     31     -11.7236      2.00000
     32     -11.6470      2.00000
     33     -11.5573      2.00000
     34     -11.4605      2.00000
     35     -11.4600      2.00000
     36     -11.3390      2.00000
     37      -3.7807      2.00000
     38      -3.6222      2.00000
     39      -3.5688      2.00000
     40      -3.4579      2.00000
     41      -3.3648      2.00000
     42      -3.3213      2.00000
     43      -3.2836      2.00000
     44      -3.2517      2.00000
     45      -3.1585      2.00000
     46      -3.0586      2.00000
     47      -2.9983      2.00000
     48      -2.8654      2.00000
     49      -2.7737      2.00000
     50      -2.6629      2.00000
     51      -2.6624      2.00000
     52      -2.6382      2.00000
     53      -2.5322      2.00000
     54      -2.4208      2.00000
     55      -1.9546      2.00000
     56      -1.7713      2.00000
     57      -1.6418      2.00000
     58      -1.5737      2.00000
     59      -1.5229      2.00000
     60      -1.3743      2.00000
     61      -1.1892      2.00000
     62      -1.0929      2.00000
     63      -1.0005      2.00000
     64      -0.9077      2.00000
     65      -0.8957      2.00000
     66      -0.8444      2.00000
     67      -0.7597      2.00000
     68      -0.7364      2.00000
     69      -0.6166      2.00000
     70      -0.6112      2.00000
     71      -0.5048      2.00000
     72      -0.3419      2.00000
     73       2.0939      2.00000
     74       2.1915      2.00000
     75       2.2841      2.00000
     76       2.3772      2.00000
     77       2.3851      2.00000
     78       2.4888      2.00000
     79       3.8101      0.00000
     80       4.0337      0.00000
     81       4.2691      0.00000
     82       4.2862      0.00000
     83       4.5347      0.00000
     84       4.8077      0.00000
     85       5.1334      0.00000
     86       5.2963      0.00000
     87       5.3899      0.00000
     88       5.4203      0.00000
     89       5.4844      0.00000
     90       5.6049      0.00000
     91       5.8900      0.00000
     92       6.0310      0.00000
     93       6.1201      0.00000
     94       6.1208      0.00000
     95       6.2067      0.00000
     96       6.2729      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4758      2.00000
      2     -59.3698      2.00000
      3     -59.2791      2.00000
      4     -59.2147      2.00000
      5     -59.1867      2.00000
      6     -59.0981      2.00000
      7     -28.3505      2.00000
      8     -28.2980      2.00000
      9     -28.2481      2.00000
     10     -28.1959      2.00000
     11     -28.1687      2.00000
     12     -28.1568      2.00000
     13     -28.1043      2.00000
     14     -28.0864      2.00000
     15     -28.0659      2.00000
     16     -28.0647      2.00000
     17     -28.0371      2.00000
     18     -28.0123      2.00000
     19     -27.9744      2.00000
     20     -27.9734      2.00000
     21     -27.9242      2.00000
     22     -27.9079      2.00000
     23     -27.8824      2.00000
     24     -27.7944      2.00000
     25     -11.8987      2.00000
     26     -11.7913      2.00000
     27     -11.7092      2.00000
     28     -11.6439      2.00000
     29     -11.5951      2.00000
     30     -11.5571      2.00000
     31     -11.5309      2.00000
     32     -11.4752      2.00000
     33     -11.4114      2.00000
     34     -11.3255      2.00000
     35     -11.3235      2.00000
     36     -11.2151      2.00000
     37      -4.0730      2.00000
     38      -4.0130      2.00000
     39      -3.9196      2.00000
     40      -3.8274      2.00000
     41      -3.7286      2.00000
     42      -3.6867      2.00000
     43      -3.5164      2.00000
     44      -3.4496      2.00000
     45      -3.3641      2.00000
     46      -3.2800      2.00000
     47      -3.1197      2.00000
     48      -3.0930      2.00000
     49      -3.0237      2.00000
     50      -2.8514      2.00000
     51      -2.7044      2.00000
     52      -2.6150      2.00000
     53      -2.5523      2.00000
     54      -2.3574      2.00000
     55      -2.0102      2.00000
     56      -1.8632      2.00000
     57      -1.7653      2.00000
     58      -1.6620      2.00000
     59      -1.6619      2.00000
     60      -1.5276      2.00000
     61      -1.5070      2.00000
     62      -1.3996      2.00000
     63      -1.3033      2.00000
     64      -1.1960      2.00000
     65      -1.1531      2.00000
     66      -1.0800      2.00000
     67      -1.0553      2.00000
     68      -0.9146      2.00000
     69      -0.7959      2.00000
     70      -0.7783      2.00000
     71      -0.6826      2.00000
     72      -0.5218      2.00000
     73       2.1099      2.00000
     74       2.2041      2.00000
     75       2.2974      2.00000
     76       2.3892      2.00000
     77       2.3918      2.00000
     78       2.4956      2.00000
     79       4.1451      0.00000
     80       4.3444      0.00000
     81       4.5496      0.00000
     82       4.6312      0.00000
     83       4.7913      0.00000
     84       5.0533      0.00000
     85       5.2110      0.00000
     86       5.3339      0.00000
     87       5.4355      0.00000
     88       5.4853      0.00000
     89       5.5323      0.00000
     90       5.6795      0.00000
     91       6.1504      0.00000
     92       6.2790      0.00000
     93       6.3564      0.00000
     94       6.4473      0.00000
     95       6.4997      0.00000
     96       6.5837      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4748      2.00000
      2     -59.3689      2.00000
      3     -59.2781      2.00000
      4     -59.2138      2.00000
      5     -59.1858      2.00000
      6     -59.0971      2.00000
      7     -28.3439      2.00000
      8     -28.3170      2.00000
      9     -28.2414      2.00000
     10     -28.2149      2.00000
     11     -28.1800      2.00000
     12     -28.1501      2.00000
     13     -28.1233      2.00000
     14     -28.0798      2.00000
     15     -28.0773      2.00000
     16     -28.0579      2.00000
     17     -28.0561      2.00000
     18     -28.0313      2.00000
     19     -27.9858      2.00000
     20     -27.9667      2.00000
     21     -27.9432      2.00000
     22     -27.9192      2.00000
     23     -27.8938      2.00000
     24     -27.8057      2.00000
     25     -11.6831      2.00000
     26     -11.5846      2.00000
     27     -11.5239      2.00000
     28     -11.4814      2.00000
     29     -11.4316      2.00000
     30     -11.3900      2.00000
     31     -11.3547      2.00000
     32     -11.3359      2.00000
     33     -11.2719      2.00000
     34     -11.2147      2.00000
     35     -11.2132      2.00000
     36     -11.1185      2.00000
     37      -4.4186      2.00000
     38      -4.3404      2.00000
     39      -4.2512      2.00000
     40      -4.1575      2.00000
     41      -4.0720      2.00000
     42      -4.0148      2.00000
     43      -3.7870      2.00000
     44      -3.7159      2.00000
     45      -3.6341      2.00000
     46      -3.5368      2.00000
     47      -3.4200      2.00000
     48      -3.3733      2.00000
     49      -2.8834      2.00000
     50      -2.7276      2.00000
     51      -2.5958      2.00000
     52      -2.4489      2.00000
     53      -2.4282      2.00000
     54      -2.2531      2.00000
     55      -2.0273      2.00000
     56      -1.9374      2.00000
     57      -1.8436      2.00000
     58      -1.7518      2.00000
     59      -1.7292      2.00000
     60      -1.7074      2.00000
     61      -1.6327      2.00000
     62      -1.5997      2.00000
     63      -1.4948      2.00000
     64      -1.3845      2.00000
     65      -1.3675      2.00000
     66      -1.2494      2.00000
     67      -1.2091      2.00000
     68      -1.0461      2.00000
     69      -0.9308      2.00000
     70      -0.8993      2.00000
     71      -0.8229      2.00000
     72      -0.6731      2.00000
     73       2.1501      2.00000
     74       2.2522      2.00000
     75       2.3456      2.00000
     76       2.4379      2.00000
     77       2.4384      2.00000
     78       2.5505      2.00000
     79       4.5810      0.00000
     80       4.7422      0.00000
     81       4.8957      0.00000
     82       5.0600      0.00000
     83       5.0745      0.00000
     84       5.1589      0.00000
     85       5.3148      0.00000
     86       5.4247      0.00000
     87       5.4770      0.00000
     88       5.5228      0.00000
     89       5.5663      0.00000
     90       5.7314      0.00000
     91       6.0113      0.00000
     92       6.1587      0.00000
     93       6.2904      0.00000
     94       6.4293      0.00000
     95       6.5197      0.00000
     96       6.5834      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4743      2.00000
      2     -59.3684      2.00000
      3     -59.2776      2.00000
      4     -59.2132      2.00000
      5     -59.1852      2.00000
      6     -59.0966      2.00000
      7     -28.3403      2.00000
      8     -28.3269      2.00000
      9     -28.2378      2.00000
     10     -28.2248      2.00000
     11     -28.1861      2.00000
     12     -28.1465      2.00000
     13     -28.1332      2.00000
     14     -28.0833      2.00000
     15     -28.0762      2.00000
     16     -28.0660      2.00000
     17     -28.0544      2.00000
     18     -28.0412      2.00000
     19     -27.9918      2.00000
     20     -27.9631      2.00000
     21     -27.9532      2.00000
     22     -27.9253      2.00000
     23     -27.8998      2.00000
     24     -27.8118      2.00000
     25     -11.5572      2.00000
     26     -11.4674      2.00000
     27     -11.4372      2.00000
     28     -11.3848      2.00000
     29     -11.3546      2.00000
     30     -11.2919      2.00000
     31     -11.2619      2.00000
     32     -11.2401      2.00000
     33     -11.1949      2.00000
     34     -11.1540      2.00000
     35     -11.1399      2.00000
     36     -11.0646      2.00000
     37      -4.6111      2.00000
     38      -4.5251      2.00000
     39      -4.4371      2.00000
     40      -4.3426      2.00000
     41      -4.2605      2.00000
     42      -4.1978      2.00000
     43      -3.9531      2.00000
     44      -3.8771      2.00000
     45      -3.7922      2.00000
     46      -3.6934      2.00000
     47      -3.5955      2.00000
     48      -3.5369      2.00000
     49      -2.7630      2.00000
     50      -2.6242      2.00000
     51      -2.5090      2.00000
     52      -2.3800      2.00000
     53      -2.3325      2.00000
     54      -2.1895      2.00000
     55      -2.0575      2.00000
     56      -1.9783      2.00000
     57      -1.9105      2.00000
     58      -1.8401      2.00000
     59      -1.7802      2.00000
     60      -1.7306      2.00000
     61      -1.7264      2.00000
     62      -1.6564      2.00000
     63      -1.5676      2.00000
     64      -1.4735      2.00000
     65      -1.4675      2.00000
     66      -1.3351      2.00000
     67      -1.2832      2.00000
     68      -1.1154      2.00000
     69      -1.0038      2.00000
     70      -0.9629      2.00000
     71      -0.8989      2.00000
     72      -0.7666      2.00000
     73       2.1893      2.00000
     74       2.2997      2.00000
     75       2.3942      2.00000
     76       2.4886      2.00000
     77       2.4903      2.00000
     78       2.6112      2.00000
     79       4.8940      0.00000
     80       5.0324      0.00000
     81       5.1342      0.00000
     82       5.2121      0.00000
     83       5.2708      0.00000
     84       5.3784      0.00000
     85       5.4818      0.00000
     86       5.4877      0.00000
     87       5.5403      0.00000
     88       5.5805      0.00000
     89       5.6269      0.00000
     90       5.7954      0.00000
     91       5.9980      0.00000
     92       6.0980      0.00000
     93       6.1920      0.00000
     94       6.2716      0.00000
     95       6.3402      0.00000
     96       6.4146      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4759      2.00000
      2     -59.3699      2.00000
      3     -59.2791      2.00000
      4     -59.2148      2.00000
      5     -59.1868      2.00000
      6     -59.0981      2.00000
      7     -28.3509      2.00000
      8     -28.2909      2.00000
      9     -28.2485      2.00000
     10     -28.1887      2.00000
     11     -28.1742      2.00000
     12     -28.1572      2.00000
     13     -28.0971      2.00000
     14     -28.0868      2.00000
     15     -28.0714      2.00000
     16     -28.0650      2.00000
     17     -28.0301      2.00000
     18     -28.0052      2.00000
     19     -27.9799      2.00000
     20     -27.9738      2.00000
     21     -27.9171      2.00000
     22     -27.9134      2.00000
     23     -27.8879      2.00000
     24     -27.7999      2.00000
     25     -11.9129      2.00000
     26     -11.8048      2.00000
     27     -11.7221      2.00000
     28     -11.6543      2.00000
     29     -11.6054      2.00000
     30     -11.5702      2.00000
     31     -11.5386      2.00000
     32     -11.4842      2.00000
     33     -11.4182      2.00000
     34     -11.3312      2.00000
     35     -11.3295      2.00000
     36     -11.2201      2.00000
     37      -3.9271      2.00000
     38      -3.8727      2.00000
     39      -3.7812      2.00000
     40      -3.6883      2.00000
     41      -3.5843      2.00000
     42      -3.5549      2.00000
     43      -3.4391      2.00000
     44      -3.3609      2.00000
     45      -3.2740      2.00000
     46      -3.2176      2.00000
     47      -3.1047      2.00000
     48      -2.9882      2.00000
     49      -2.9745      2.00000
     50      -2.8370      2.00000
     51      -2.7155      2.00000
     52      -2.6445      2.00000
     53      -2.5841      2.00000
     54      -2.4262      2.00000
     55      -2.0932      2.00000
     56      -1.9626      2.00000
     57      -1.8740      2.00000
     58      -1.7929      2.00000
     59      -1.7737      2.00000
     60      -1.6733      2.00000
     61      -1.6462      2.00000
     62      -1.5742      2.00000
     63      -1.4847      2.00000
     64      -1.3860      2.00000
     65      -1.3414      2.00000
     66      -1.2553      2.00000
     67      -1.0698      2.00000
     68      -0.9059      2.00000
     69      -0.7866      2.00000
     70      -0.7600      2.00000
     71      -0.6691      2.00000
     72      -0.5087      2.00000
     73       2.2099      2.00000
     74       2.3045      2.00000
     75       2.3977      2.00000
     76       2.4900      2.00000
     77       2.4924      2.00000
     78       2.5957      2.00000
     79       4.0006      0.00000
     80       4.2098      0.00000
     81       4.4322      0.00000
     82       4.5104      0.00000
     83       4.6946      0.00000
     84       4.9816      0.00000
     85       5.1333      0.00000
     86       5.2579      0.00000
     87       5.3646      0.00000
     88       5.4138      0.00000
     89       5.4594      0.00000
     90       5.5965      0.00000
     91       6.3248      0.00000
     92       6.3915      0.00000
     93       6.4749      0.00000
     94       6.5561      0.00000
     95       6.5958      0.00000
     96       6.6222      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4748      2.00000
      2     -59.3689      2.00000
      3     -59.2781      2.00000
      4     -59.2138      2.00000
      5     -59.1858      2.00000
      6     -59.0971      2.00000
      7     -28.3438      2.00000
      8     -28.3041      2.00000
      9     -28.2414      2.00000
     10     -28.2019      2.00000
     11     -28.1930      2.00000
     12     -28.1501      2.00000
     13     -28.1103      2.00000
     14     -28.0903      2.00000
     15     -28.0798      2.00000
     16     -28.0579      2.00000
     17     -28.0432      2.00000
     18     -28.0184      2.00000
     19     -27.9989      2.00000
     20     -27.9667      2.00000
     21     -27.9322      2.00000
     22     -27.9303      2.00000
     23     -27.9068      2.00000
     24     -27.8188      2.00000
     25     -11.6915      2.00000
     26     -11.5917      2.00000
     27     -11.5287      2.00000
     28     -11.4862      2.00000
     29     -11.4338      2.00000
     30     -11.3943      2.00000
     31     -11.3611      2.00000
     32     -11.3374      2.00000
     33     -11.2740      2.00000
     34     -11.2154      2.00000
     35     -11.2137      2.00000
     36     -11.1180      2.00000
     37      -4.1656      2.00000
     38      -4.1058      2.00000
     39      -4.0139      2.00000
     40      -3.9217      2.00000
     41      -3.8313      2.00000
     42      -3.7880      2.00000
     43      -3.6352      2.00000
     44      -3.5757      2.00000
     45      -3.5015      2.00000
     46      -3.4068      2.00000
     47      -3.2778      2.00000
     48      -3.2584      2.00000
     49      -2.9211      2.00000
     50      -2.7723      2.00000
     51      -2.6523      2.00000
     52      -2.5416      2.00000
     53      -2.4566      2.00000
     54      -2.4096      2.00000
     55      -2.1694      2.00000
     56      -2.1224      2.00000
     57      -2.0492      2.00000
     58      -2.0132      2.00000
     59      -1.9595      2.00000
     60      -1.9358      2.00000
     61      -1.9268      2.00000
     62      -1.8609      2.00000
     63      -1.8230      2.00000
     64      -1.7469      2.00000
     65      -1.7451      2.00000
     66      -1.6398      2.00000
     67      -1.1942      2.00000
     68      -1.0395      2.00000
     69      -0.9262      2.00000
     70      -0.8795      2.00000
     71      -0.8158      2.00000
     72      -0.6655      2.00000
     73       2.3447      2.00000
     74       2.4381      2.00000
     75       2.5313      2.00000
     76       2.6218      2.00000
     77       2.6226      2.00000
     78       2.7253      2.00000
     79       4.3632      0.00000
     80       4.5306      0.00000
     81       4.6964      0.00000
     82       4.8747      0.00000
     83       4.8875      0.00000
     84       5.0016      0.00000
     85       5.1626      0.00000
     86       5.2268      0.00000
     87       5.3217      0.00000
     88       5.3567      0.00000
     89       5.4425      0.00000
     90       5.5953      0.00000
     91       6.3428      0.00000
     92       6.4660      0.00000
     93       6.5403      0.00000
     94       6.6402      0.00000
     95       6.6864      0.00000
     96       6.7605      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4742      2.00000
      2     -59.3682      2.00000
      3     -59.2774      2.00000
      4     -59.2131      2.00000
      5     -59.1851      2.00000
      6     -59.0964      2.00000
      7     -28.3393      2.00000
      8     -28.3115      2.00000
      9     -28.2368      2.00000
     10     -28.2094      2.00000
     11     -28.2066      2.00000
     12     -28.1455      2.00000
     13     -28.1178      2.00000
     14     -28.1039      2.00000
     15     -28.0752      2.00000
     16     -28.0533      2.00000
     17     -28.0506      2.00000
     18     -28.0258      2.00000
     19     -28.0124      2.00000
     20     -27.9621      2.00000
     21     -27.9457      2.00000
     22     -27.9378      2.00000
     23     -27.9204      2.00000
     24     -27.8323      2.00000
     25     -11.5330      2.00000
     26     -11.4436      2.00000
     27     -11.4175      2.00000
     28     -11.3646      2.00000
     29     -11.3331      2.00000
     30     -11.2712      2.00000
     31     -11.2407      2.00000
     32     -11.2158      2.00000
     33     -11.1759      2.00000
     34     -11.1368      2.00000
     35     -11.1179      2.00000
     36     -11.0477      2.00000
     37      -4.3400      2.00000
     38      -4.2626      2.00000
     39      -4.1745      2.00000
     40      -4.0817      2.00000
     41      -3.9943      2.00000
     42      -3.9418      2.00000
     43      -3.8130      2.00000
     44      -3.7573      2.00000
     45      -3.6725      2.00000
     46      -3.5763      2.00000
     47      -3.4771      2.00000
     48      -3.4353      2.00000
     49      -2.8040      2.00000
     50      -2.6813      2.00000
     51      -2.5900      2.00000
     52      -2.5080      2.00000
     53      -2.3929      2.00000
     54      -2.3788      2.00000
     55      -2.3490      2.00000
     56      -2.2894      2.00000
     57      -2.2251      2.00000
     58      -2.1687      2.00000
     59      -2.1140      2.00000
     60      -2.0524      2.00000
     61      -2.0148      2.00000
     62      -1.9902      2.00000
     63      -1.9817      2.00000
     64      -1.9385      2.00000
     65      -1.8743      2.00000
     66      -1.8084      2.00000
     67      -1.2718      2.00000
     68      -1.1243      2.00000
     69      -1.0203      2.00000
     70      -0.9561      2.00000
     71      -0.9183      2.00000
     72      -0.7830      2.00000
     73       2.4652      2.00000
     74       2.5713      2.00000
     75       2.6648      2.00000
     76       2.7575      2.00000
     77       2.7577      2.00000
     78       2.8736      2.00000
     79       4.7399      0.00000
     80       4.8340      0.00000
     81       4.9233      0.00000
     82       4.9650      0.00000
     83       5.0440      0.00000
     84       5.1766      0.00000
     85       5.2941      0.00000
     86       5.3015      0.00000
     87       5.3077      0.00000
     88       5.3973      0.00000
     89       5.4772      0.00000
     90       5.6154      0.00000
     91       6.0600      0.00000
     92       6.1514      0.00000
     93       6.2716      0.00000
     94       6.3809      0.00000
     95       6.4284      0.00000
     96       6.4798      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4740      2.00000
      2     -59.3680      2.00000
      3     -59.2772      2.00000
      4     -59.2129      2.00000
      5     -59.1849      2.00000
      6     -59.0962      2.00000
      7     -28.3377      2.00000
      8     -28.3138      2.00000
      9     -28.2352      2.00000
     10     -28.2118      2.00000
     11     -28.2115      2.00000
     12     -28.1438      2.00000
     13     -28.1201      2.00000
     14     -28.1088      2.00000
     15     -28.0736      2.00000
     16     -28.0529      2.00000
     17     -28.0517      2.00000
     18     -28.0282      2.00000
     19     -28.0173      2.00000
     20     -27.9604      2.00000
     21     -27.9507      2.00000
     22     -27.9401      2.00000
     23     -27.9253      2.00000
     24     -27.8373      2.00000
     25     -11.4736      2.00000
     26     -11.3942      2.00000
     27     -11.3762      2.00000
     28     -11.3332      2.00000
     29     -11.2845      2.00000
     30     -11.2381      2.00000
     31     -11.1932      2.00000
     32     -11.1634      2.00000
     33     -11.1459      2.00000
     34     -11.1086      2.00000
     35     -11.0813      2.00000
     36     -11.0210      2.00000
     37      -4.4036      2.00000
     38      -4.3190      2.00000
     39      -4.2318      2.00000
     40      -4.1385      2.00000
     41      -4.0517      2.00000
     42      -3.9954      2.00000
     43      -3.8802      2.00000
     44      -3.8224      2.00000
     45      -3.7352      2.00000
     46      -3.6387      2.00000
     47      -3.5480      2.00000
     48      -3.4998      2.00000
     49      -2.7781      2.00000
     50      -2.6295      2.00000
     51      -2.5725      2.00000
     52      -2.5141      2.00000
     53      -2.4763      2.00000
     54      -2.3916      2.00000
     55      -2.3323      2.00000
     56      -2.3270      2.00000
     57      -2.3099      2.00000
     58      -2.2195      2.00000
     59      -2.1941      2.00000
     60      -2.0755      2.00000
     61      -2.0605      2.00000
     62      -2.0389      2.00000
     63      -1.9948      2.00000
     64      -1.9708      2.00000
     65      -1.8934      2.00000
     66      -1.8372      2.00000
     67      -1.2990      2.00000
     68      -1.1522      2.00000
     69      -1.0539      2.00000
     70      -0.9824      2.00000
     71      -0.9545      2.00000
     72      -0.8288      2.00000
     73       2.5190      2.00000
     74       2.6305      2.00000
     75       2.7254      2.00000
     76       2.8200      2.00000
     77       2.8211      2.00000
     78       2.9443      2.00000
     79       4.7797      0.00000
     80       4.8892      0.00000
     81       4.9656      0.00000
     82       5.0671      0.00000
     83       5.2740      0.00000
     84       5.2798      0.00000
     85       5.2986      0.00000
     86       5.3575      0.00000
     87       5.4505      0.00000
     88       5.5497      0.00000
     89       5.5679      0.00000
     90       5.6365      0.00000
     91       5.8465      0.00000
     92       5.9057      0.00000
     93       6.0608      0.00000
     94       6.1540      0.00000
     95       6.2641      0.00000
     96       6.3171      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4741      2.00000
      2     -59.3682      2.00000
      3     -59.2774      2.00000
      4     -59.2130      2.00000
      5     -59.1850      2.00000
      6     -59.0964      2.00000
      7     -28.3389      2.00000
      8     -28.3034      2.00000
      9     -28.2364      2.00000
     10     -28.2164      2.00000
     11     -28.2013      2.00000
     12     -28.1451      2.00000
     13     -28.1138      2.00000
     14     -28.1097      2.00000
     15     -28.0748      2.00000
     16     -28.0530      2.00000
     17     -28.0425      2.00000
     18     -28.0223      2.00000
     19     -28.0177      2.00000
     20     -27.9617      2.00000
     21     -27.9556      2.00000
     22     -27.9303      2.00000
     23     -27.9296      2.00000
     24     -27.8422      2.00000
     25     -11.5253      2.00000
     26     -11.4359      2.00000
     27     -11.4108      2.00000
     28     -11.3579      2.00000
     29     -11.3258      2.00000
     30     -11.2643      2.00000
     31     -11.2335      2.00000
     32     -11.2077      2.00000
     33     -11.1694      2.00000
     34     -11.1309      2.00000
     35     -11.1102      2.00000
     36     -11.0418      2.00000
     37      -4.1797      2.00000
     38      -4.1163      2.00000
     39      -4.0290      2.00000
     40      -3.9361      2.00000
     41      -3.8438      2.00000
     42      -3.8050      2.00000
     43      -3.7335      2.00000
     44      -3.6940      2.00000
     45      -3.6104      2.00000
     46      -3.5141      2.00000
     47      -3.4156      2.00000
     48      -3.3877      2.00000
     49      -2.8757      2.00000
     50      -2.7911      2.00000
     51      -2.6868      2.00000
     52      -2.6623      2.00000
     53      -2.5571      2.00000
     54      -2.5254      2.00000
     55      -2.4328      2.00000
     56      -2.4042      2.00000
     57      -2.3589      2.00000
     58      -2.2966      2.00000
     59      -2.2239      2.00000
     60      -2.1655      2.00000
     61      -2.1504      2.00000
     62      -2.1368      2.00000
     63      -2.0960      2.00000
     64      -2.0256      2.00000
     65      -1.9870      2.00000
     66      -1.9523      2.00000
     67      -1.2602      2.00000
     68      -1.1254      2.00000
     69      -1.0229      2.00000
     70      -0.9526      2.00000
     71      -0.9231      2.00000
     72      -0.7882      2.00000
     73       2.5907      2.00000
     74       2.6901      2.00000
     75       2.7824      2.00000
     76       2.8735      2.00000
     77       2.8745      2.00000
     78       2.9811      2.00000
     79       4.6556      0.00000
     80       4.7127      0.00000
     81       4.8257      0.00000
     82       4.8487      0.00000
     83       4.9402      0.00000
     84       5.0677      0.00000
     85       5.1633      0.00000
     86       5.2011      0.00000
     87       5.2135      0.00000
     88       5.2786      0.00000
     89       5.3570      0.00000
     90       5.5104      0.00000
     91       6.1094      0.00000
     92       6.2662      0.00000
     93       6.3802      0.00000
     94       6.4196      0.00000
     95       6.4714      0.00000
     96       6.5389      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4738      2.00000
      2     -59.3678      2.00000
      3     -59.2770      2.00000
      4     -59.2127      2.00000
      5     -59.1847      2.00000
      6     -59.0960      2.00000
      7     -28.3363      2.00000
      8     -28.2995      2.00000
      9     -28.2338      2.00000
     10     -28.2324      2.00000
     11     -28.1974      2.00000
     12     -28.1424      2.00000
     13     -28.1297      2.00000
     14     -28.1058      2.00000
     15     -28.0722      2.00000
     16     -28.0503      2.00000
     17     -28.0386      2.00000
     18     -28.0382      2.00000
     19     -28.0138      2.00000
     20     -27.9715      2.00000
     21     -27.9590      2.00000
     22     -27.9462      2.00000
     23     -27.9258      2.00000
     24     -27.8582      2.00000
     25     -11.4292      2.00000
     26     -11.3607      2.00000
     27     -11.3403      2.00000
     28     -11.3070      2.00000
     29     -11.2454      2.00000
     30     -11.2119      2.00000
     31     -11.1541      2.00000
     32     -11.1232      2.00000
     33     -11.1203      2.00000
     34     -11.0841      2.00000
     35     -11.0508      2.00000
     36     -10.9957      2.00000
     37      -4.1539      2.00000
     38      -4.0811      2.00000
     39      -3.9991      2.00000
     40      -3.9076      2.00000
     41      -3.8061      2.00000
     42      -3.7873      2.00000
     43      -3.7740      2.00000
     44      -3.7559      2.00000
     45      -3.6619      2.00000
     46      -3.5657      2.00000
     47      -3.4907      2.00000
     48      -3.4567      2.00000
     49      -3.0045      2.00000
     50      -2.9730      2.00000
     51      -2.8889      2.00000
     52      -2.7998      2.00000
     53      -2.7030      2.00000
     54      -2.6667      2.00000
     55      -2.6498      2.00000
     56      -2.6004      2.00000
     57      -2.4984      2.00000
     58      -2.4292      2.00000
     59      -2.3827      2.00000
     60      -2.2420      2.00000
     61      -2.1973      2.00000
     62      -2.1792      2.00000
     63      -2.1579      2.00000
     64      -2.1031      2.00000
     65      -2.0190      2.00000
     66      -1.9606      2.00000
     67      -1.2873      2.00000
     68      -1.1689      2.00000
     69      -1.0764      2.00000
     70      -0.9902      2.00000
     71      -0.9821      2.00000
     72      -0.8633      2.00000
     73       2.7769      2.00000
     74       2.8819      2.00000
     75       2.9749      2.00000
     76       3.0676      2.00000
     77       3.0707      2.00000
     78       3.1847      2.00000
     79       4.6751      0.00000
     80       4.7301      0.00000
     81       4.8090      0.00000
     82       4.9043      0.00000
     83       5.0654      0.00000
     84       5.1100      0.00000
     85       5.1268      0.00000
     86       5.1467      0.00000
     87       5.2444      0.00000
     88       5.3113      0.00000
     89       5.3714      0.00000
     90       5.3974      0.00000
     91       5.7883      0.00000
     92       5.9960      0.00000
     93       6.0799      0.00000
     94       6.2757      0.00000
     95       6.2927      0.00000
     96       6.3437      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4736      2.00000
      2     -59.3676      2.00000
      3     -59.2768      2.00000
      4     -59.2125      2.00000
      5     -59.1845      2.00000
      6     -59.0959      2.00000
      7     -28.3352      2.00000
      8     -28.2906      2.00000
      9     -28.2461      2.00000
     10     -28.2327      2.00000
     11     -28.1885      2.00000
     12     -28.1435      2.00000
     13     -28.1414      2.00000
     14     -28.0969      2.00000
     15     -28.0711      2.00000
     16     -28.0520      2.00000
     17     -28.0493      2.00000
     18     -28.0297      2.00000
     19     -28.0049      2.00000
     20     -27.9853      2.00000
     21     -27.9599      2.00000
     22     -27.9580      2.00000
     23     -27.9169      2.00000
     24     -27.8719      2.00000
     25     -11.3908      2.00000
     26     -11.3358      2.00000
     27     -11.3153      2.00000
     28     -11.2820      2.00000
     29     -11.2180      2.00000
     30     -11.1876      2.00000
     31     -11.1264      2.00000
     32     -11.0968      2.00000
     33     -11.0908      2.00000
     34     -11.0653      2.00000
     35     -11.0309      2.00000
     36     -10.9746      2.00000
     37      -3.9851      2.00000
     38      -3.9731      2.00000
     39      -3.8826      2.00000
     40      -3.7887      2.00000
     41      -3.7450      2.00000
     42      -3.7263      2.00000
     43      -3.6691      2.00000
     44      -3.6556      2.00000
     45      -3.6277      2.00000
     46      -3.5133      2.00000
     47      -3.4893      2.00000
     48      -3.4675      2.00000
     49      -3.2298      2.00000
     50      -3.2194      2.00000
     51      -3.1325      2.00000
     52      -3.0301      2.00000
     53      -2.9157      2.00000
     54      -2.9131      2.00000
     55      -2.7896      2.00000
     56      -2.6863      2.00000
     57      -2.5959      2.00000
     58      -2.5147      2.00000
     59      -2.3941      2.00000
     60      -2.3276      2.00000
     61      -2.2342      2.00000
     62      -2.2098      2.00000
     63      -2.1677      2.00000
     64      -2.1219      2.00000
     65      -2.0329      2.00000
     66      -1.9678      2.00000
     67      -1.2855      2.00000
     68      -1.1860      2.00000
     69      -1.0960      2.00000
     70      -1.0041      2.00000
     71      -1.0013      2.00000
     72      -0.8943      2.00000
     73       2.9345      2.00000
     74       3.0320      2.00000
     75       3.1244      2.00000
     76       3.2157      2.00000
     77       3.2237      2.00000
     78       3.3303      2.00000
     79       4.6100      0.00000
     80       4.6793      0.00000
     81       4.7639      0.00000
     82       4.8592      0.00000
     83       4.9254      0.00000
     84       5.0281      0.00000
     85       5.0653      0.00000
     86       5.0955      0.00000
     87       5.1340      0.00000
     88       5.1941      0.00000
     89       5.2069      0.00000
     90       5.3024      0.00000
     91       5.8956      0.00000
     92       6.0129      0.00000
     93       6.0406      0.00000
     94       6.1909      0.00000
     95       6.2520      0.00000
     96       6.4115      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
 65.815  69.437  -0.000   0.082   0.000  -0.000   0.109   0.000
 69.437  73.264  -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
  0.082   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
  6.726  -5.035  -0.000  -3.014   0.000   0.000   0.857   0.000  -0.000   0.000   0.044   0.000  -0.000
 -5.035   5.251   0.000   2.909  -0.000  -0.000  -0.942   0.000   0.000  -0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.932   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.014   2.909   0.000   4.246   0.000   0.000  -1.267   0.000  -0.000  -0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.932  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145  -0.000  -0.000   0.488   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   4.436
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.443
    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   2.854   0.077   4.442
   10        1.510   2.855   0.074   4.438
   11        1.510   2.854   0.074   4.438
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.600   9.645
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.605   9.650
   17        2.070   5.975   1.604   9.649
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.077  10.532 111.166
 
    CHARGE:  cpu time    0.4113: real time    0.4117
    FORLOC:  cpu time    0.0095: real time    0.0096
    FORNL :  cpu time    3.1318: real time    3.1346
    STRESS:  cpu time    7.8263: real time    7.8323
    FORCOR:  cpu time    0.0591: real time    0.0592
    FORHAR:  cpu time    0.0194: real time    0.0195
    MIXING:  cpu time    0.0043: real time    0.0043
    OFIELD:  cpu time    0.0000: real time    0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.11062

 E6    (eV) :    -2.0081
 E8    (eV) :    -3.1025
 % E8        : 60.71
    FORVDW:  cpu time    0.0481: real time    0.0481

  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  232651.70230232651.70230************    -0.00000     0.00000    -0.00000
  Hartree235303.65672235303.65672************     0.00000    -0.00000     0.00000
  E(xc)    -663.65409  -663.65409  -665.31850    -0.00000     0.00000    -0.00000
  Local  ************************470924.99872    -0.00013     0.00000    -0.00000
  n-local  1360.51935  1369.40199  1381.71606   -25.97757     0.19877    -0.02425
  augment  -408.22972  -408.22956  -408.99295     0.00014     0.00000    -0.00000
  Kinetic  2334.30975  2384.98701  2319.75120   -73.44212    -0.57032    -1.94937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65382    -4.65382    -4.25567    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.16710    42.16710    45.77195     0.00000     0.00000    -0.00000
  in kB      75.77414    75.77414    82.25204     0.00000     0.00000    -0.00000
  external pressure =       77.93 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
 -----------------------------------------------------------------------------------------------
   0.760E-07 -.341E-07 0.402E+04   0.757E-07 -.422E-07 -.402E+04   0.000E+00 0.162E-18 0.797E+00   0.150E-08 -.868E-09 -.114E-02
   0.131E-06 -.336E-07 0.270E+04   0.794E-07 -.443E-07 -.270E+04   -.694E-17 -.141E-16 -.115E+01   0.174E-08 -.101E-08 -.424E-03
   -.786E-06 0.422E-06 0.251E+04   -.151E-06 0.889E-07 -.251E+04   -.217E-18 0.282E-17 0.109E+01   0.144E-08 -.833E-09 -.138E-02
   -.688E-06 0.403E-06 0.119E+04   -.154E-06 0.904E-07 -.119E+04   -.208E-16 -.141E-16 -.112E+01   0.157E-08 -.904E-09 0.136E-02
   0.930E-06 -.604E-06 0.100E+04   0.818E-07 -.458E-07 -.101E+04   0.542E-18 0.650E-18 0.107E+01   0.138E-08 -.795E-09 -.111E-02
   0.939E-06 -.564E-06 -.315E+03   0.795E-07 -.443E-07 0.318E+03   0.000E+00 0.136E-16 -.114E+01   0.148E-08 -.853E-09 0.109E-02
   0.356E-07 -.951E-07 -.499E+03   0.737E-07 -.411E-07 0.496E+03   0.759E-18 0.921E-18 0.107E+01   0.142E-08 -.819E-09 -.200E-02
   0.123E-06 -.931E-07 -.182E+04   0.792E-07 -.442E-07 0.182E+04   -.208E-16 0.275E-16 -.112E+01   0.155E-08 -.896E-09 0.185E-02
   -.730E-06 0.364E-06 -.200E+04   -.151E-06 0.886E-07 0.200E+04   0.434E-18 0.152E-17 0.107E+01   0.165E-08 -.954E-09 -.249E-02
   -.732E-06 0.423E-06 -.332E+04   -.148E-06 0.872E-07 0.332E+04   0.347E-17 -.146E-18 -.722E+00   0.171E-08 -.987E-09 0.363E-02
   0.941E-06 -.613E-06 -.107E+04   0.765E-07 -.426E-07 0.107E+04   0.000E+00 0.151E-18 0.744E+00   0.215E-08 -.124E-08 -.132E-02
   0.894E-06 -.536E-06 -.239E+04   0.757E-07 -.422E-07 0.239E+04   0.000E+00 -.159E-18 -.782E+00   0.209E-08 -.121E-08 0.363E-03
   -.286E-05 0.161E-05 0.576E+04   -.152E-06 0.849E-07 -.576E+04   0.104E-16 0.330E-21 0.163E-02   -.197E-08 0.114E-08 0.563E-02
   0.286E-05 -.167E-05 0.317E+04   0.297E-06 -.175E-06 -.317E+04   0.347E-17 -.632E-20 -.312E-01   -.147E-08 0.849E-09 -.433E-03
   -.567E-07 0.155E-07 0.591E+03   -.153E-06 0.852E-07 -.591E+03   0.347E-17 -.519E-20 -.256E-01   -.173E-08 0.996E-09 -.456E-03
   -.287E-05 0.165E-05 -.199E+04   -.153E-06 0.855E-07 0.199E+04   0.000E+00 0.139E-16 -.281E-01   -.159E-08 0.918E-09 -.309E-03
   0.289E-05 -.165E-05 -.456E+04   0.297E-06 -.174E-06 0.456E+04   0.694E-17 0.693E-17 -.327E-01   -.591E-09 0.341E-09 -.606E-02
   -.457E-07 0.315E-07 -.297E+04   -.152E-06 0.849E-07 0.297E+04   -.694E-17 0.139E-16 0.800E-02   -.199E-08 0.115E-08 -.299E-02
 -----------------------------------------------------------------------------------------------
   0.105E-05 -.978E-06 0.314E+00   0.730E-13 -.272E-12 -.455E-12   -.262E-16 0.535E-16 -.317E+00   0.103E-07 -.597E-08 -.621E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.945256
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751943
      1.76964      1.02170     12.02179         0.000000     -0.000000     -1.721049
      1.76964      1.02170     15.67418         0.000000      0.000000      1.750769
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.742615
     -0.00000      2.04340     22.58707         0.000000      0.000000      1.737146
      0.00000      0.00000     25.85003        -0.000000     -0.000000     -1.744706
      0.00000      0.00000     29.50328         0.000000      0.000000      1.746808
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.767535
      1.76964      1.02170     36.41728        -0.000000      0.000000      2.018915
     -0.00000      2.04340     50.66285        -0.000000     -0.000000     -2.033407
     -0.00000      2.04340     54.32253        -0.000000      0.000000      1.979790
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.042231
     -0.00000      2.04340     13.84784         0.000000      0.000000      0.001475
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000817
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.008690
     -0.00000      2.04340     34.59107        -0.000000     -0.000000     -0.041413
      0.00000      0.00000     52.49002         0.000000      0.000000      0.060874
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.009549


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.54835199 eV

  energy  without entropy=     -107.54835199  energy(sigma->0) =     -107.54835199
 


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


    POTLOK:  cpu time    0.2304: real time    0.2305


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


     LOOP+:  cpu time  788.9950: real time  790.5729
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.436
    2        1.513   2.850   0.078   4.441
    3        1.511   2.853   0.078   4.443
    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   2.854   0.077   4.442
   10        1.510   2.855   0.074   4.438
   11        1.510   2.854   0.074   4.438
   12        1.510   2.853   0.073   4.436
   13        2.070   5.975   1.600   9.645
   14        2.070   5.975   1.606   9.651
   15        2.070   5.975   1.605   9.650
   16        2.070   5.975   1.605   9.650
   17        2.070   5.975   1.604   9.649
   18        2.070   5.975   1.599   9.644
--------------------------------------------------
tot         30.557  70.077  10.532 111.166
 

 total amount of memory used by VASP MPI-rank0   112993. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4664. 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):      799.413
                            User time (sec):      766.903
                          System time (sec):       32.510
                         Elapsed time (sec):      801.584
  
                   Maximum memory used (kb):      242012.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96275
                          Major page faults:            0
                 Voluntary context switches:         1079
