 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  01:04:04
 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_d9              
  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  0.592-  18 2.74  18 2.74  18 2.74
  12  0.333  0.667  0.637-  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  0.614-  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_d9              

 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  0.59209684
   0.33333333  0.66666667  0.63662533
   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  0.61432860
 
 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 48.66285025
  -0.00000000  2.04339972 52.32252757
   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 50.49001938
 


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


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

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

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


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


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


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

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

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


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


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


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


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

    FEWALD:  cpu time    0.0023: real time    0.0024


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


    POTLOK:  cpu time    0.1237: real time    0.1239
    SETDIJ:  cpu time    0.2694: real time    0.2712
     EDDAV:  cpu time   27.0077: real time   27.0661
       DOS:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   27.4028: real time   27.4632

 eigenvalue-minimisations  :  8528
 total energy-change (2. order) : 0.1245086E+04  (-0.6597857E+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  =    240036.92302479
  -Hartree energ DENC   =   -250531.91941547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935523
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.01038362
  eigenvalues    EBANDS =      -855.42742555
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1245.08647745 eV

  energy without entropy =     1245.09686107  energy(sigma->0) =     1245.09166926


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




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


     EDDAV:  cpu time   27.6388: real time   27.7008
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   27.6401: real time   27.7021

 eigenvalue-minimisations  :  9096
 total energy-change (2. order) :-0.1240757E+04  (-0.1212074E+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  =    240036.92302479
  -Hartree energ DENC   =   -250531.91941547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935523
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00002239
  eigenvalues    EBANDS =     -2096.19459528
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         4.32966895 eV

  energy without entropy =        4.32969134  energy(sigma->0) =        4.32968015


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




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


     EDDAV:  cpu time   26.1081: real time   26.1670
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   26.1088: real time   26.1677

 eigenvalue-minimisations  :  8408
 total energy-change (2. order) :-0.1073091E+03  (-0.1064354E+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  =    240036.92302479
  -Hartree energ DENC   =   -250531.91941547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935523
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2203.50376413
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.97947750 eV

  energy without entropy =     -102.97947750  energy(sigma->0) =     -102.97947750


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




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


     EDDAV:  cpu time   28.8339: real time   28.8970
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time   28.8346: real time   28.8977

 eigenvalue-minimisations  :  9512
 total energy-change (2. order) :-0.4378752E+01  (-0.4359445E+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  =    240036.92302479
  -Hartree energ DENC   =   -250531.91941547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935523
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2207.88251580
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.35822917 eV

  energy without entropy =     -107.35822917  energy(sigma->0) =     -107.35822917


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




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


     EDDAV:  cpu time   29.8802: real time   29.9437
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.7338: real time    0.7353
    MIXING:  cpu time    0.0039: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time   30.6186: real time   30.6841

 eigenvalue-minimisations  :  9992
 total energy-change (2. order) :-0.1304823E+00  (-0.1302679E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.8328191 magnetization 

 Broyden mixing:
  rms(total) = 0.23323E+01    rms(broyden)= 0.23322E+01
  rms(prec ) = 0.23363E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250531.91941547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.68935523
  PAW double counting   =      9484.36104777    -9027.23922537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2208.01299811
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.48871149 eV

  energy without entropy =     -107.48871149  energy(sigma->0) =     -107.48871149


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




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


    POTLOK:  cpu time    0.0829: real time    0.0831
    SETDIJ:  cpu time    0.2269: real time    0.2286
     EDDAV:  cpu time   25.4797: real time   25.5328
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.7095: real time    0.7109
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   26.5035: real time   26.5599

 eigenvalue-minimisations  :  8344
 total energy-change (2. order) : 0.1858909E+01  (-0.1141282E+00)
 number of electron     156.0000013 magnetization 
 augmentation part      -17.7742275 magnetization 

 Broyden mixing:
  rms(total) = 0.18678E+01    rms(broyden)= 0.18678E+01
  rms(prec ) = 0.18709E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.4126
  4.4126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250567.87153231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.33119438
  PAW double counting   =      9723.11932927    -9267.03544732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2168.80587107
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.62980260 eV

  energy without entropy =     -105.62980260  energy(sigma->0) =     -105.62980260


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




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


    POTLOK:  cpu time    0.0920: real time    0.0923
    SETDIJ:  cpu time    0.2393: real time    0.2396
     EDDAV:  cpu time   24.9997: real time   25.0524
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7084: real time    0.7100
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time   26.0441: real time   26.0988

 eigenvalue-minimisations  :  8088
 total energy-change (2. order) : 0.2919106E+01  (-0.1170773E+01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.4596276 magnetization 

 Broyden mixing:
  rms(total) = 0.72007E+00    rms(broyden)= 0.72007E+00
  rms(prec ) = 0.72163E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.9583
  1.3586  6.5579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250653.12439733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.07185925
  PAW double counting   =     10748.36920008   -10296.20630946
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -2075.45357360
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.71069671 eV

  energy without entropy =     -102.71069659  energy(sigma->0) =     -102.71069665


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




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


    POTLOK:  cpu time    0.0912: real time    0.0914
    SETDIJ:  cpu time    0.2374: real time    0.2377
     EDDAV:  cpu time   26.4625: real time   26.5181
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7108: real time    0.7124
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   27.5071: real time   27.5648

 eigenvalue-minimisations  :  8776
 total energy-change (2. order) : 0.3331771E-01  (-0.3307706E+00)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.2178418 magnetization 

 Broyden mixing:
  rms(total) = 0.49092E+00    rms(broyden)= 0.49092E+00
  rms(prec ) = 0.49225E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.5217
  8.1290  1.2181  1.2181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250636.40990586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.49114992
  PAW double counting   =     11409.00740366   -10958.67344500
  entropy T*S    EENTRO =        -0.00001082
  eigenvalues    EBANDS =     -2089.72509536
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.67737900 eV

  energy without entropy =     -102.67736818  energy(sigma->0) =     -102.67737359


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




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


    POTLOK:  cpu time    0.0973: real time    0.0976
    SETDIJ:  cpu time    0.2248: real time    0.2251
     EDDAV:  cpu time   28.6612: real time   28.7217
       DOS:  cpu time    0.0015: real time    0.0014
    CHARGE:  cpu time    0.6742: real time    0.6756
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   29.6634: real time   29.7259

 eigenvalue-minimisations  :  9728
 total energy-change (2. order) :-0.1512208E+00  (-0.4708646E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.0885817 magnetization 

 Broyden mixing:
  rms(total) = 0.36025E+00    rms(broyden)= 0.36025E+00
  rms(prec ) = 0.36210E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.4531
  9.1163  1.0476  1.8242  1.8242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250629.28351601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.32873415
  PAW double counting   =     11851.91104244   -11402.25947268
  entropy T*S    EENTRO =        -0.00001199
  eigenvalues    EBANDS =     -2096.15790021
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.82859984 eV

  energy without entropy =     -102.82858785  energy(sigma->0) =     -102.82859384


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




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


    POTLOK:  cpu time    0.0926: real time    0.0928
    SETDIJ:  cpu time    0.2179: real time    0.2181
     EDDAV:  cpu time   24.7110: real time   24.7644
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7228: real time    0.7243
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   25.7496: real time   25.8049

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.1740263E+00  (-0.1511658E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.1239401 magnetization 

 Broyden mixing:
  rms(total) = 0.24692E+00    rms(broyden)= 0.24692E+00
  rms(prec ) = 0.24833E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.6874
  9.8574  4.5920  2.0099  0.9889  0.9889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250617.37611114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        31.56634736
  PAW double counting   =     12189.17738024   -11739.04931325
  entropy T*S    EENTRO =        -0.00000067
  eigenvalues    EBANDS =     -2108.60540057
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.65457357 eV

  energy without entropy =     -102.65457290  energy(sigma->0) =     -102.65457324


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




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


    POTLOK:  cpu time    0.0949: real time    0.0951
    SETDIJ:  cpu time    0.2187: real time    0.2190
     EDDAV:  cpu time   24.8104: real time   24.8676
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7288: real time    0.7303
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time   25.8581: real time   25.9174

 eigenvalue-minimisations  :  8120
 total energy-change (2. order) : 0.2216610E+00  (-0.8795159E-01)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3258628 magnetization 

 Broyden mixing:
  rms(total) = 0.14973E+00    rms(broyden)= 0.14973E+00
  rms(prec ) = 0.14977E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1043
  9.8643  4.5852  2.0496  0.9824  0.9824  0.1619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250609.99664381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19691995
  PAW double counting   =     12480.44265511   -12028.80304504
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.90532320
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43291254 eV

  energy without entropy =     -102.43291253  energy(sigma->0) =     -102.43291253


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




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


    POTLOK:  cpu time    0.0954: real time    0.0956
    SETDIJ:  cpu time    0.2165: real time    0.2167
     EDDAV:  cpu time   26.7054: real time   26.7671
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7114: real time    0.7127
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   27.7341: real time   27.7976

 eigenvalue-minimisations  :  8936
 total energy-change (2. order) :-0.9084339E-02  (-0.8895312E-02)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3374781 magnetization 

 Broyden mixing:
  rms(total) = 0.49321E-01    rms(broyden)= 0.49321E-01
  rms(prec ) = 0.49543E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6815
  9.3906  4.6928  1.9788  0.9631  0.9631  0.3911  0.3911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250610.72495978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.20429709
  PAW double counting   =     12484.78246181   -12033.13314047
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2117.20317997
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.44199687 eV

  energy without entropy =     -102.44199686  energy(sigma->0) =     -102.44199687


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




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


    POTLOK:  cpu time    0.0982: real time    0.0984
    SETDIJ:  cpu time    0.2187: real time    0.2194
     EDDAV:  cpu time   25.7921: real time   25.8469
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7040: real time    0.7056
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   26.8184: real time   26.8757

 eigenvalue-minimisations  :  8496
 total energy-change (2. order) : 0.3486723E-02  (-0.7080956E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3366215 magnetization 

 Broyden mixing:
  rms(total) = 0.69089E-01    rms(broyden)= 0.69089E-01
  rms(prec ) = 0.69130E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5871
  9.4183  4.5202  2.1352  1.2501  1.2501  0.9341  0.9341  0.2548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250607.79510491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.19148650
  PAW double counting   =     12422.87065212   -11971.20569677
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2120.13237155
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43851015 eV

  energy without entropy =     -102.43851015  energy(sigma->0) =     -102.43851015


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




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


    POTLOK:  cpu time    0.0976: real time    0.0978
    SETDIJ:  cpu time    0.2179: real time    0.2181
     EDDAV:  cpu time   26.0796: real time   26.1347
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7147: real time    0.7160
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   27.1152: real time   27.1720

 eigenvalue-minimisations  :  8696
 total energy-change (2. order) :-0.5390571E-04  (-0.1584429E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3271316 magnetization 

 Broyden mixing:
  rms(total) = 0.51079E-01    rms(broyden)= 0.51079E-01
  rms(prec ) = 0.51125E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9230
  9.9987  5.7560  4.1433  1.6220  1.6220  1.0605  1.0081  0.8366  0.2603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.44158348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18695035
  PAW double counting   =     12420.43868567   -11968.81043837
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.44470268
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43856406 eV

  energy without entropy =     -102.43856405  energy(sigma->0) =     -102.43856405


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.2161: real time    0.2163
     EDDAV:  cpu time   24.8843: real time   24.9387
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7202: real time    0.7219
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   25.9217: real time   25.9782

 eigenvalue-minimisations  :  8184
 total energy-change (2. order) : 0.8024744E-03  (-0.6311858E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3266873 magnetization 

 Broyden mixing:
  rms(total) = 0.46888E-01    rms(broyden)= 0.46887E-01
  rms(prec ) = 0.46896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9983
  9.9275  7.7684  4.6964  1.8783  1.3324  1.3324  1.0205  0.8833  0.8833  0.2599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.47666154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25230201
  PAW double counting   =     12447.25958015   -11995.55424753
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -2119.55125913
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43776158 eV

  energy without entropy =     -102.43776158  energy(sigma->0) =     -102.43776158


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




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


    POTLOK:  cpu time    0.0959: real time    0.0962
    SETDIJ:  cpu time    0.2162: real time    0.2165
     EDDAV:  cpu time   26.9405: real time   26.9974
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7165: real time    0.7181
    MIXING:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   27.9757: real time   28.0348

 eigenvalue-minimisations  :  8984
 total energy-change (2. order) :-0.2036977E-03  (-0.1627443E-03)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3155583 magnetization 

 Broyden mixing:
  rms(total) = 0.46348E-01    rms(broyden)= 0.46348E-01
  rms(prec ) = 0.46366E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7930
 10.0092  7.8435  4.7963  1.8626  1.3345  1.3345  1.1069  0.8935  0.8935  0.2600
  0.3884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.77817330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24940389
  PAW double counting   =     12430.66064584   -11978.98598133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.21638484
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43796528 eV

  energy without entropy =     -102.43796528  energy(sigma->0) =     -102.43796528


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




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


    POTLOK:  cpu time    0.0993: real time    0.0995
    SETDIJ:  cpu time    0.2205: real time    0.2213
     EDDAV:  cpu time   26.3354: real time   26.3937
       DOS:  cpu time    0.0011: real time    0.0012
    CHARGE:  cpu time    0.7710: real time    0.7727
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   27.4327: real time   27.4938

 eigenvalue-minimisations  :  8752
 total energy-change (2. order) :-0.8108862E-05  (-0.1454896E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3139354 magnetization 

 Broyden mixing:
  rms(total) = 0.45957E-01    rms(broyden)= 0.45957E-01
  rms(prec ) = 0.45975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6315
  9.9097  7.9077  4.7878  1.9035  1.3625  1.3625  1.0794  0.8920  0.8920  0.2599
  0.6104  0.6104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.87619210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24676263
  PAW double counting   =     12431.62062726   -11979.95559497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.10610067
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43797339 eV

  energy without entropy =     -102.43797339  energy(sigma->0) =     -102.43797339


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




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


    POTLOK:  cpu time    0.0948: real time    0.0950
    SETDIJ:  cpu time    0.2194: real time    0.2196
     EDDAV:  cpu time   23.8826: real time   23.9355
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7116: real time    0.7130
    MIXING:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   24.9149: real time   24.9697

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.8479645E-05  (-0.2052960E-05)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3142811 magnetization 

 Broyden mixing:
  rms(total) = 0.47516E-01    rms(broyden)= 0.47516E-01
  rms(prec ) = 0.47534E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8472
  9.6907  8.9586  5.0388  3.2050  2.0701  2.0701  1.1224  1.1224  1.0583  0.8841
  0.8841  0.2599  0.6489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.66192493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24597986
  PAW double counting   =     12431.57544737   -11979.91021232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.31977935
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43796491 eV

  energy without entropy =     -102.43796491  energy(sigma->0) =     -102.43796491


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




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


    POTLOK:  cpu time    0.0953: real time    0.0955
    SETDIJ:  cpu time    0.2180: real time    0.2182
     EDDAV:  cpu time   24.9663: real time   25.0201
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7004: real time    0.7018
    MIXING:  cpu time    0.0053: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time   25.9864: real time   26.0420

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.1765963E-03  (-0.1929458E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3168902 magnetization 

 Broyden mixing:
  rms(total) = 0.40716E-01    rms(broyden)= 0.40716E-01
  rms(prec ) = 0.40726E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8264
 10.0549  9.0191  5.2619  3.9976  2.2853  1.9551  1.1872  1.1872  0.2599  1.1086
  0.9073  0.9073  0.7190  0.7190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.32133894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24578359
  PAW double counting   =     12442.64427087   -11990.98390080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.65512749
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43778831 eV

  energy without entropy =     -102.43778831  energy(sigma->0) =     -102.43778831


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




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


    POTLOK:  cpu time    0.0971: real time    0.0973
    SETDIJ:  cpu time    0.2176: real time    0.2179
     EDDAV:  cpu time   26.5878: real time   26.6442
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7236: real time    0.7249
    MIXING:  cpu time    0.0056: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time   27.6329: real time   27.6911

 eigenvalue-minimisations  :  8840
 total energy-change (2. order) : 0.5513552E-04  (-0.1183847E-04)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3197615 magnetization 

 Broyden mixing:
  rms(total) = 0.37382E-01    rms(broyden)= 0.37382E-01
  rms(prec ) = 0.37389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6819
 10.2540  8.7314  5.4492  4.2599  2.0249  2.0249  1.1759  1.1759  1.0892  0.9118
  0.9118  0.2599  0.7208  0.7208  0.5175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.28463688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24816558
  PAW double counting   =     12449.01292352   -11997.34965295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.69705691
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43773318 eV

  energy without entropy =     -102.43773317  energy(sigma->0) =     -102.43773318


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




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


    POTLOK:  cpu time    0.0963: real time    0.0965
    SETDIJ:  cpu time    0.2173: real time    0.2176
     EDDAV:  cpu time   25.8760: real time   25.9313
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.7205: real time    0.7219
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   26.9172: real time   26.9743

 eigenvalue-minimisations  :  8496
 total energy-change (2. order) : 0.1021910E-04  (-0.7477667E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3203121 magnetization 

 Broyden mixing:
  rms(total) = 0.36598E-01    rms(broyden)= 0.36598E-01
  rms(prec ) = 0.36604E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5609
 10.1890  8.5107  5.7394  4.3396  1.9477  1.9477  1.1511  1.1015  1.1015  0.2599
  0.9120  0.9120  0.7724  0.7724  0.6592  0.6592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.28642172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24861583
  PAW double counting   =     12451.11152130   -11999.44735370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.69660912
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43772296 eV

  energy without entropy =     -102.43772295  energy(sigma->0) =     -102.43772296


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




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


    POTLOK:  cpu time    0.0977: real time    0.0979
    SETDIJ:  cpu time    0.2181: real time    0.2185
     EDDAV:  cpu time   18.1538: real time   18.1920
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7120: real time    0.7134
    MIXING:  cpu time    0.0058: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time   19.1884: real time   19.2286

 eigenvalue-minimisations  :  5344
 total energy-change (2. order) : 0.4613436E-05  (-0.1288462E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3204580 magnetization 

 Broyden mixing:
  rms(total) = 0.36121E-01    rms(broyden)= 0.36121E-01
  rms(prec ) = 0.36126E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6914
 10.3686  8.1587  6.3683  4.5304  2.8625  2.8625  1.5191  1.5191  0.2599  1.2150
  1.1101  1.1101  0.8727  0.8727  0.7500  0.7500  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.28515494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24804190
  PAW double counting   =     12451.77908765   -12000.11547268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.69674473
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43771835 eV

  energy without entropy =     -102.43771834  energy(sigma->0) =     -102.43771834


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




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


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.2176: real time    0.2178
     EDDAV:  cpu time   23.6352: real time   23.6861
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.7110: real time    0.7126
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   24.6666: real time   24.7195

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) : 0.2321548E-04  (-0.8094500E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3210495 magnetization 

 Broyden mixing:
  rms(total) = 0.32757E-01    rms(broyden)= 0.32757E-01
  rms(prec ) = 0.32762E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6954
 10.3749  8.8402  6.0218  4.7741  3.4845  3.4845  1.6343  1.6343  0.2599  1.1608
  1.1608  0.9592  0.9295  0.9295  0.7970  0.7970  0.6375  0.6375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.42001613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24831604
  PAW double counting   =     12455.99653440   -12004.33173826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.56331564
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43769513 eV

  energy without entropy =     -102.43769513  energy(sigma->0) =     -102.43769513


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




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


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.2163: real time    0.2165
     EDDAV:  cpu time   24.3057: real time   24.3577
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7027: real time    0.7041
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   25.3286: real time   25.3826

 eigenvalue-minimisations  :  7840
 total energy-change (2. order) : 0.8166431E-05  (-0.6705825E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3214244 magnetization 

 Broyden mixing:
  rms(total) = 0.31103E-01    rms(broyden)= 0.31103E-01
  rms(prec ) = 0.31108E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6034
 10.3430  9.0001  5.9623  4.0566  4.0566  3.3079  1.7198  1.7198  1.1860  1.1860
  0.2599  1.0326  1.0326  0.9385  0.8418  0.8418  0.7032  0.7032  0.5734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.46517172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24848496
  PAW double counting   =     12457.68605344   -12006.02060966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.51896844
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43768696 eV

  energy without entropy =     -102.43768696  energy(sigma->0) =     -102.43768696


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




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


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.2181: real time    0.2184
     EDDAV:  cpu time   18.1645: real time   18.2034
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.7313: real time    0.7329
    MIXING:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   19.2173: real time   19.2583

 eigenvalue-minimisations  :  5288
 total energy-change (2. order) : 0.3445666E-05  (-0.1273733E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3214349 magnetization 

 Broyden mixing:
  rms(total) = 0.30285E-01    rms(broyden)= 0.30285E-01
  rms(prec ) = 0.30289E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5383
 10.2969  9.0416  5.7550  4.3030  4.3030  2.5305  1.9611  1.9611  1.3611  1.3611
  0.2599  1.0710  1.0710  0.9452  0.8731  0.8731  0.7625  0.7625  0.6370  0.6370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.48918134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24848937
  PAW double counting   =     12458.13679847   -12006.47181915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.49449534
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43768352 eV

  energy without entropy =     -102.43768351  energy(sigma->0) =     -102.43768352


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




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


    POTLOK:  cpu time    0.0926: real time    0.0927
    SETDIJ:  cpu time    0.2150: real time    0.2153
     EDDAV:  cpu time   17.2136: real time   17.2488
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.6977: real time    0.6990
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time   18.2268: real time   18.2638

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.4509284E-05  (-0.9227111E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3215960 magnetization 

 Broyden mixing:
  rms(total) = 0.29343E-01    rms(broyden)= 0.29343E-01
  rms(prec ) = 0.29347E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5624
 10.4510  9.0242  6.0669  4.4776  4.4776  2.4423  2.4423  2.3081  1.5257  1.5257
  0.2599  1.1010  1.1010  0.9972  0.9972  0.9406  0.8188  0.8188  0.7158  0.7158
  0.6030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.50747495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24888785
  PAW double counting   =     12459.03849026   -12007.37297391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.47713271
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43767901 eV

  energy without entropy =     -102.43767900  energy(sigma->0) =     -102.43767901


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




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


    POTLOK:  cpu time    0.0961: real time    0.0963
    SETDIJ:  cpu time    0.2173: real time    0.2175
     EDDAV:  cpu time   16.0310: real time   16.0556
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4148: real time    0.4152
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   16.7644: real time   16.7897

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) : 0.1078766E-04  (-0.3611631E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3219277 magnetization 

 Broyden mixing:
  rms(total) = 0.25963E-01    rms(broyden)= 0.25963E-01
  rms(prec ) = 0.25966E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6215
 10.4546  8.9823  5.4255  5.4255  5.4039  3.0043  3.0043  2.1704  1.7676  1.7676
  1.1903  1.1903  0.2599  1.0406  1.0406  0.9679  0.8682  0.8682  0.7782  0.7782
  0.6691  0.6153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.56140787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.24937932
  PAW double counting   =     12462.53135199   -12010.86556210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.42395402
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43766822 eV

  energy without entropy =     -102.43766822  energy(sigma->0) =     -102.43766822


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




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


    POTLOK:  cpu time    0.0607: real time    0.0607
    SETDIJ:  cpu time    0.1742: real time    0.1743
     EDDAV:  cpu time   11.0490: real time   11.0601
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4242: real time    0.4245
    MIXING:  cpu time    0.0043: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   11.7132: real time   11.7247

 eigenvalue-minimisations  :  7016
 total energy-change (2. order) : 0.9034051E-05  (-0.3344716E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3222379 magnetization 

 Broyden mixing:
  rms(total) = 0.22627E-01    rms(broyden)= 0.22627E-01
  rms(prec ) = 0.22629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5621
 10.5124  9.0326  5.7542  5.7542  5.2992  2.9802  2.9802  2.2006  1.8540  1.8540
  1.1974  1.1974  0.2599  1.0408  1.0408  0.9558  0.8812  0.8812  0.7764  0.7764
  0.6608  0.6219  0.4165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.62804566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25013457
  PAW double counting   =     12465.48834730   -12013.82154372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.35907613
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43765919 eV

  energy without entropy =     -102.43765918  energy(sigma->0) =     -102.43765918


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




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


    POTLOK:  cpu time    0.0601: real time    0.0601
    SETDIJ:  cpu time    0.1747: real time    0.1748
     EDDAV:  cpu time   10.7430: real time   10.7539
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4215: real time    0.4219
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time   11.4044: real time   11.4158

 eigenvalue-minimisations  :  6528
 total energy-change (2. order) : 0.6983304E-05  (-0.2520834E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3225450 magnetization 

 Broyden mixing:
  rms(total) = 0.19702E-01    rms(broyden)= 0.19702E-01
  rms(prec ) = 0.19704E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5226
 10.5230  9.0427  5.9278  5.9278  5.2863  2.9548  2.9548  2.2254  1.9969  1.9969
  1.2076  1.2076  0.2599  1.0360  1.0360  0.9616  0.8786  0.8786  0.7757  0.7757
  0.6690  0.6152  0.7020  0.7020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.68336700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25066863
  PAW double counting   =     12468.16722933   -12016.49958450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.30512311
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43765220 eV

  energy without entropy =     -102.43765220  energy(sigma->0) =     -102.43765220


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




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


    POTLOK:  cpu time    0.0606: real time    0.0607
    SETDIJ:  cpu time    0.1748: real time    0.1749
     EDDAV:  cpu time   10.2884: real time   10.2986
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4217: real time    0.4221
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   10.9510: real time   10.9617

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.5278647E-05  (-0.1884586E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3227521 magnetization 

 Broyden mixing:
  rms(total) = 0.16877E-01    rms(broyden)= 0.16877E-01
  rms(prec ) = 0.16879E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8095
 10.5027  8.8820  8.0430  8.0430  5.5041  4.2485  3.6127  3.6127  2.0219  2.0219
  1.3902  1.3902  0.2599  1.1549  1.1549  1.0397  1.0397  0.9532  0.8737  0.8737
  0.7927  0.7927  0.7311  0.6883  0.6091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.72908260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25085581
  PAW double counting   =     12470.57344872   -12018.90530813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.26008520
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43764692 eV

  energy without entropy =     -102.43764692  energy(sigma->0) =     -102.43764692


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




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


    POTLOK:  cpu time    0.0609: real time    0.0610
    SETDIJ:  cpu time    0.1751: real time    0.1751
     EDDAV:  cpu time   11.4567: real time   11.4682
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.4293: real time    0.4296
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   12.1297: real time   12.1417

 eigenvalue-minimisations  :  7448
 total energy-change (2. order) : 0.5785183E-05  (-0.4042034E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3231835 magnetization 

 Broyden mixing:
  rms(total) = 0.12660E-01    rms(broyden)= 0.12660E-01
  rms(prec ) = 0.12661E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8387
 10.5533  9.4973  9.4973  8.9447  5.6106  4.4245  3.3035  3.3035  2.1432  2.1432
  1.4284  1.4284  1.1822  1.1822  0.2599  1.0426  1.0426  0.9415  0.8770  0.8770
  0.7901  0.7901  0.6974  0.6974  0.6077  0.5400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.76261175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25107601
  PAW double counting   =     12474.36575012   -12022.69630327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.22807670
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43764114 eV

  energy without entropy =     -102.43764113  energy(sigma->0) =     -102.43764114


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




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


    POTLOK:  cpu time    0.0690: real time    0.0691
    SETDIJ:  cpu time    0.2003: real time    0.2003
     EDDAV:  cpu time   10.1615: real time   10.1717
       DOS:  cpu time    0.0007: real time    0.0007
    CHARGE:  cpu time    0.4200: real time    0.4204
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   10.8566: real time   10.8673

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) : 0.3172127E-05  (-0.2038130E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3234269 magnetization 

 Broyden mixing:
  rms(total) = 0.83819E-02    rms(broyden)= 0.83819E-02
  rms(prec ) = 0.83826E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0380
 14.9649 10.7041 10.7041  8.6920  5.9213  4.4952  2.9830  2.9830  2.2093  2.2093
  1.5824  1.5824  0.2599  1.1933  1.1933  1.1149  0.9789  0.9789  0.9645  0.9645
  0.7987  0.7987  0.8447  0.8447  0.7680  0.6833  0.6094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.78672188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25125034
  PAW double counting   =     12478.14306796   -12026.47295176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.20480709
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43763797 eV

  energy without entropy =     -102.43763796  energy(sigma->0) =     -102.43763797


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




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


    POTLOK:  cpu time    0.0615: real time    0.0616
    SETDIJ:  cpu time    0.1748: real time    0.1749
     EDDAV:  cpu time   11.1095: real time   11.1207
       DOS:  cpu time    0.0008: real time    0.0008
    CHARGE:  cpu time    0.4239: real time    0.4243
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   11.7756: real time   11.7874

 eigenvalue-minimisations  :  7120
 total energy-change (2. order) : 0.2122606E-05  (-0.3991117E-06)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3238092 magnetization 

 Broyden mixing:
  rms(total) = 0.40437E-02    rms(broyden)= 0.40437E-02
  rms(prec ) = 0.40439E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0877
 20.1458  9.9858  9.9858  8.4638  5.7282  4.4507  2.8795  2.8795  2.2300  2.2300
  1.7302  1.7302  1.2555  1.2555  0.2599  1.1737  1.0915  1.0915  0.9386  0.9386
  0.9166  0.7926  0.7926  0.7879  0.7879  0.6788  0.6091  0.6467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.82113395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25183727
  PAW double counting   =     12482.06061112   -12030.38963820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.17183654
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43763584 eV

  energy without entropy =     -102.43763584  energy(sigma->0) =     -102.43763584


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




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


    POTLOK:  cpu time    0.0620: real time    0.0620
    SETDIJ:  cpu time    0.1750: real time    0.1751
     EDDAV:  cpu time    8.2534: real time    8.2616
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    8.4910: real time    8.4994

 eigenvalue-minimisations  :  4568
 total energy-change (2. order) : 0.2328889E-06  (-0.9181758E-07)
 number of electron     156.0000014 magnetization 
 augmentation part      -17.3238092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       215.84498105
  Ewald energy   TEWEN  =    240036.92302479
  -Hartree energ DENC   =   -250608.84009754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.25216449
  PAW double counting   =     12483.44643909   -12031.77520565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2119.15346046
  atomic energy  EATOM  =     11888.86451862
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.43763561 eV

  energy without entropy =     -102.43763561  energy(sigma->0) =     -102.43763561


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




 average (electrostatic) potential at core
  the test charge radii are     1.1875  1.0300
  (the norm of the test charge is              1.0000)
       1 -94.8712       2 -94.8944       3 -94.8138       4 -94.7947       5 -94.7184
       6 -94.7016       7 -94.6266       8 -94.6106       9 -94.5334      10 -94.5046
      11 -94.5923      12 -94.5884      13 -68.1582      14 -68.0503      15 -67.9599
      16 -67.8674      17 -67.7790      18 -67.8799
 
 
 
 E-fermi :   3.4965     XC(G=0):  -5.5827     alpha+bet : -6.9603


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -59.4861      2.00000
      2     -59.3802      2.00000
      3     -59.2894      2.00000
      4     -59.2074      2.00000
      5     -59.1971      2.00000
      6     -59.1084      2.00000
      7     -28.4141      2.00000
      8     -28.3121      2.00000
      9     -28.2207      2.00000
     10     -28.1322      2.00000
     11     -28.1286      2.00000
     12     -28.0901      2.00000
     13     -28.0901      2.00000
     14     -28.0373      2.00000
     15     -27.9870      2.00000
     16     -27.9870      2.00000
     17     -27.8956      2.00000
     18     -27.8956      2.00000
     19     -27.8117      2.00000
     20     -27.8117      2.00000
     21     -27.8036      2.00000
     22     -27.8036      2.00000
     23     -27.7156      2.00000
     24     -27.7156      2.00000
     25     -13.3606      2.00000
     26     -13.2314      2.00000
     27     -13.1349      2.00000
     28     -13.0319      2.00000
     29     -12.9706      2.00000
     30     -12.8803      2.00000
     31     -12.5087      2.00000
     32     -12.3452      2.00000
     33     -12.2225      2.00000
     34     -12.1027      2.00000
     35     -12.1018      2.00000
     36     -11.9528      2.00000
     37      -5.0501      2.00000
     38      -4.8018      2.00000
     39      -4.4971      2.00000
     40      -4.2315      2.00000
     41      -4.1331      2.00000
     42      -3.7704      2.00000
     43      -2.3799      2.00000
     44      -1.8820      2.00000
     45      -1.3539      2.00000
     46      -1.3021      2.00000
     47      -0.7216      2.00000
     48      -0.2358      2.00000
     49      -0.1058      2.00000
     50      -0.1058      2.00000
     51      -0.0281      2.00000
     52      -0.0281      2.00000
     53       0.0652      2.00000
     54       0.0652      2.00000
     55       0.1561      2.00000
     56       0.1561      2.00000
     57       0.2007      2.00000
     58       0.2007      2.00000
     59       0.2623      2.00000
     60       0.2623      2.00000
     61       0.4614      2.00000
     62       0.4614      2.00000
     63       0.5444      2.00000
     64       0.5444      2.00000
     65       0.6369      2.00000
     66       0.6369      2.00000
     67       0.7299      2.00000
     68       0.7299      2.00000
     69       0.7727      2.00000
     70       0.7727      2.00000
     71       0.8413      2.00000
     72       0.8413      2.00000
     73       1.9895      2.00000
     74       2.2777      2.00000
     75       2.4048      2.00000
     76       2.5613      2.00000
     77       2.8077      2.00000
     78       3.0105      2.00000
     79       4.8078      0.00000
     80       4.8078      0.00000
     81       4.9087      0.00000
     82       4.9087      0.00000
     83       4.9265      0.00000
     84       4.9265      0.00000
     85       5.0007      0.00000
     86       5.0007      0.00000
     87       5.0363      0.00000
     88       5.0364      0.00000
     89       5.0951      0.00000
     90       5.0953      0.00000
     91       5.1274      0.00000
     92       5.1306      0.00000
     93       5.1463      0.00000
     94       5.1499      0.00000
     95       5.2237      0.00000
     96       5.2314      0.00000

 k-point     2 :       0.0556    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4858      2.00000
      2     -59.3799      2.00000
      3     -59.2891      2.00000
      4     -59.2071      2.00000
      5     -59.1968      2.00000
      6     -59.1081      2.00000
      7     -28.4120      2.00000
      8     -28.3101      2.00000
      9     -28.2186      2.00000
     10     -28.1302      2.00000
     11     -28.1266      2.00000
     12     -28.0983      2.00000
     13     -28.0920      2.00000
     14     -28.0353      2.00000
     15     -27.9953      2.00000
     16     -27.9889      2.00000
     17     -27.9039      2.00000
     18     -27.8975      2.00000
     19     -27.8199      2.00000
     20     -27.8136      2.00000
     21     -27.8118      2.00000
     22     -27.8055      2.00000
     23     -27.7239      2.00000
     24     -27.7175      2.00000
     25     -13.3212      2.00000
     26     -13.1922      2.00000
     27     -13.0958      2.00000
     28     -12.9931      2.00000
     29     -12.9314      2.00000
     30     -12.8415      2.00000
     31     -12.4847      2.00000
     32     -12.3221      2.00000
     33     -12.2003      2.00000
     34     -12.0813      2.00000
     35     -12.0798      2.00000
     36     -11.9321      2.00000
     37      -5.0007      2.00000
     38      -4.7536      2.00000
     39      -4.4507      2.00000
     40      -4.1827      2.00000
     41      -4.0878      2.00000
     42      -3.7246      2.00000
     43      -2.3807      2.00000
     44      -1.8856      2.00000
     45      -1.3660      2.00000
     46      -1.3136      2.00000
     47      -0.7474      2.00000
     48      -0.3240      2.00000
     49      -0.2830      2.00000
     50      -0.2419      2.00000
     51      -0.1505      2.00000
     52      -0.1063      2.00000
     53      -0.0595      2.00000
     54      -0.0259      2.00000
     55      -0.0136      2.00000
     56       0.0489      2.00000
     57       0.0663      2.00000
     58       0.1573      2.00000
     59       0.2037      2.00000
     60       0.2653      2.00000
     61       0.2994      2.00000
     62       0.3788      2.00000
     63       0.3871      2.00000
     64       0.4643      2.00000
     65       0.4790      2.00000
     66       0.5566      2.00000
     67       0.5717      2.00000
     68       0.6117      2.00000
     69       0.6500      2.00000
     70       0.6838      2.00000
     71       0.6912      2.00000
     72       0.7618      2.00000
     73       2.0160      2.00000
     74       2.2939      2.00000
     75       2.4256      2.00000
     76       2.5596      2.00000
     77       2.7889      2.00000
     78       2.9831      2.00000
     79       4.6870      0.00000
     80       4.7945      0.00000
     81       4.8122      0.00000
     82       4.8931      0.00000
     83       4.9022      0.00000
     84       4.9122      0.00000
     85       4.9476      0.00000
     86       4.9927      0.00000
     87       4.9937      0.00000
     88       5.0052      0.00000
     89       5.0196      0.00000
     90       5.0684      0.00000
     91       5.0913      0.00000
     92       5.0952      0.00000
     93       5.1245      0.00000
     94       5.1331      0.00000
     95       5.1824      0.00000
     96       5.1907      0.00000

 k-point     3 :       0.1111    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4850      2.00000
      2     -59.3790      2.00000
      3     -59.2882      2.00000
      4     -59.2062      2.00000
      5     -59.1959      2.00000
      6     -59.1073      2.00000
      7     -28.4061      2.00000
      8     -28.3041      2.00000
      9     -28.2126      2.00000
     10     -28.1242      2.00000
     11     -28.1216      2.00000
     12     -28.1206      2.00000
     13     -28.0971      2.00000
     14     -28.0293      2.00000
     15     -28.0187      2.00000
     16     -27.9941      2.00000
     17     -27.9272      2.00000
     18     -27.9026      2.00000
     19     -27.8431      2.00000
     20     -27.8352      2.00000
     21     -27.8187      2.00000
     22     -27.8106      2.00000
     23     -27.7472      2.00000
     24     -27.7226      2.00000
     25     -13.2053      2.00000
     26     -13.0769      2.00000
     27     -12.9809      2.00000
     28     -12.8788      2.00000
     29     -12.8162      2.00000
     30     -12.7277      2.00000
     31     -12.4139      2.00000
     32     -12.2540      2.00000
     33     -12.1352      2.00000
     34     -12.0183      2.00000
     35     -12.0152      2.00000
     36     -11.8712      2.00000
     37      -4.8561      2.00000
     38      -4.6128      2.00000
     39      -4.3158      2.00000
     40      -4.0403      2.00000
     41      -3.9569      2.00000
     42      -3.5929      2.00000
     43      -2.3870      2.00000
     44      -1.9024      2.00000
     45      -1.4102      2.00000
     46      -1.3598      2.00000
     47      -0.8889      2.00000
     48      -0.8456      2.00000
     49      -0.7918      2.00000
     50      -0.7036      2.00000
     51      -0.6103      2.00000
     52      -0.5633      2.00000
     53      -0.4998      2.00000
     54      -0.4655      2.00000
     55      -0.1174      2.00000
     56      -0.1146      2.00000
     57      -0.0256      2.00000
     58      -0.0130      2.00000
     59       0.0610      2.00000
     60       0.0807      2.00000
     61       0.1467      2.00000
     62       0.1698      2.00000
     63       0.1719      2.00000
     64       0.1862      2.00000
     65       0.2084      2.00000
     66       0.2493      2.00000
     67       0.2708      2.00000
     68       0.2717      2.00000
     69       0.3503      2.00000
     70       0.4423      2.00000
     71       0.4751      2.00000
     72       0.5510      2.00000
     73       2.0746      2.00000
     74       2.3192      2.00000
     75       2.4599      2.00000
     76       2.5260      2.00000
     77       2.6991      2.00000
     78       2.8665      2.00000
     79       4.3655      0.00000
     80       4.5404      0.00000
     81       4.5960      0.00000
     82       4.6516      0.00000
     83       4.7381      0.00000
     84       4.7718      0.00000
     85       4.8664      0.00000
     86       4.8878      0.00000
     87       4.8993      0.00000
     88       4.9825      0.00000
     89       5.0077      0.00000
     90       5.0805      0.00000
     91       5.0994      0.00000
     92       5.1127      0.00000
     93       5.1138      0.00000
     94       5.1849      0.00000
     95       5.2177      0.00000
     96       5.2592      0.00000

 k-point     4 :       0.1667    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4837      2.00000
      2     -59.3777      2.00000
      3     -59.2869      2.00000
      4     -59.2049      2.00000
      5     -59.1946      2.00000
      6     -59.1060      2.00000
      7     -28.3969      2.00000
      8     -28.2949      2.00000
      9     -28.2034      2.00000
     10     -28.1569      2.00000
     11     -28.1151      2.00000
     12     -28.1114      2.00000
     13     -28.1049      2.00000
     14     -28.0541      2.00000
     15     -28.0201      2.00000
     16     -28.0019      2.00000
     17     -27.9626      2.00000
     18     -27.9104      2.00000
     19     -27.8784      2.00000
     20     -27.8706      2.00000
     21     -27.8264      2.00000
     22     -27.8184      2.00000
     23     -27.7826      2.00000
     24     -27.7304      2.00000
     25     -13.0196      2.00000
     26     -12.8926      2.00000
     27     -12.7974      2.00000
     28     -12.6965      2.00000
     29     -12.6322      2.00000
     30     -12.5465      2.00000
     31     -12.3002      2.00000
     32     -12.1453      2.00000
     33     -12.0313      2.00000
     34     -11.9176      2.00000
     35     -11.9121      2.00000
     36     -11.7743      2.00000
     37      -4.6282      2.00000
     38      -4.3920      2.00000
     39      -4.1064      2.00000
     40      -3.8176      2.00000
     41      -3.7567      2.00000
     42      -3.3934      2.00000
     43      -2.4163      2.00000
     44      -1.9634      2.00000
     45      -1.6204      2.00000
     46      -1.5330      2.00000
     47      -1.5263      2.00000
     48      -1.4870      2.00000
     49      -1.4123      2.00000
     50      -1.3364      2.00000
     51      -1.2845      2.00000
     52      -1.2162      2.00000
     53      -1.1396      2.00000
     54      -0.9275      2.00000
     55      -0.6409      2.00000
     56      -0.4987      2.00000
     57      -0.3825      2.00000
     58      -0.3486      2.00000
     59      -0.2741      2.00000
     60      -0.1939      2.00000
     61      -0.1306      2.00000
     62      -0.0896      2.00000
     63      -0.0789      2.00000
     64       0.0047      2.00000
     65       0.0123      2.00000
     66       0.0953      2.00000
     67       0.1072      2.00000
     68       0.1814      2.00000
     69       0.1989      2.00000
     70       0.2075      2.00000
     71       0.2695      2.00000
     72       0.2933      2.00000
     73       2.0995      2.00000
     74       2.2841      2.00000
     75       2.4061      2.00000
     76       2.4364      2.00000
     77       2.5165      2.00000
     78       2.6496      2.00000
     79       4.0453      0.00000
     80       4.2434      0.00000
     81       4.3173      0.00000
     82       4.3940      0.00000
     83       4.5779      0.00000
     84       4.7906      0.00000
     85       4.7977      0.00000
     86       4.9167      0.00000
     87       4.9385      0.00000
     88       5.0123      0.00000
     89       5.0931      0.00000
     90       5.1112      0.00000
     91       5.1280      0.00000
     92       5.1396      0.00000
     93       5.1822      0.00000
     94       5.2454      0.00000
     95       5.2621      0.00000
     96       5.3610      0.00000

 k-point     5 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4820      2.00000
      2     -59.3761      2.00000
      3     -59.2853      2.00000
      4     -59.2033      2.00000
      5     -59.1930      2.00000
      6     -59.1043      2.00000
      7     -28.3857      2.00000
      8     -28.2836      2.00000
      9     -28.1997      2.00000
     10     -28.1921      2.00000
     11     -28.1144      2.00000
     12     -28.1039      2.00000
     13     -28.1001      2.00000
     14     -28.0971      2.00000
     15     -28.0114      2.00000
     16     -28.0088      2.00000
     17     -28.0056      2.00000
     18     -27.9212      2.00000
     19     -27.9199      2.00000
     20     -27.9136      2.00000
     21     -27.8359      2.00000
     22     -27.8279      2.00000
     23     -27.8256      2.00000
     24     -27.7399      2.00000
     25     -12.7762      2.00000
     26     -12.6515      2.00000
     27     -12.5577      2.00000
     28     -12.4589      2.00000
     29     -12.3918      2.00000
     30     -12.3118      2.00000
     31     -12.1504      2.00000
     32     -12.0036      2.00000
     33     -11.8960      2.00000
     34     -11.7867      2.00000
     35     -11.7778      2.00000
     36     -11.6487      2.00000
     37      -4.3406      2.00000
     38      -4.1160      2.00000
     39      -3.8511      2.00000
     40      -3.5408      2.00000
     41      -3.5226      2.00000
     42      -3.1720      2.00000
     43      -2.5303      2.00000
     44      -2.3842      2.00000
     45      -2.3102      2.00000
     46      -2.2173      2.00000
     47      -2.1125      2.00000
     48      -2.0906      2.00000
     49      -2.0540      2.00000
     50      -1.9799      2.00000
     51      -1.8460      2.00000
     52      -1.8239      2.00000
     53      -1.7089      2.00000
     54      -1.5461      2.00000
     55      -1.1231      2.00000
     56      -0.9353      2.00000
     57      -0.7715      2.00000
     58      -0.7640      2.00000
     59      -0.5592      2.00000
     60      -0.4751      2.00000
     61      -0.3688      2.00000
     62      -0.3050      2.00000
     63      -0.2829      2.00000
     64      -0.1955      2.00000
     65      -0.1315      2.00000
     66      -0.1263      2.00000
     67      -0.0687      2.00000
     68      -0.0223      2.00000
     69       0.0647      2.00000
     70       0.1582      2.00000
     71       0.1838      2.00000
     72       0.2704      2.00000
     73       1.9895      2.00000
     74       2.1036      2.00000
     75       2.1969      2.00000
     76       2.2901      2.00000
     77       2.2904      2.00000
     78       2.3975      2.00000
     79       3.9176      0.00000
     80       4.1313      0.00000
     81       4.2660      0.00000
     82       4.3319      0.00000
     83       4.5702      0.00000
     84       4.8215      0.00000
     85       4.9223      0.00000
     86       5.0183      0.00000
     87       5.0389      0.00000
     88       5.1337      0.00000
     89       5.2123      0.00000
     90       5.2213      0.00000
     91       5.2313      0.00000
     92       5.2597      0.00000
     93       5.3130      0.00000
     94       5.3630      0.00000
     95       5.4043      0.00000
     96       5.5222      0.00000

 k-point     6 :       0.2778   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4803      2.00000
      2     -59.3743      2.00000
      3     -59.2835      2.00000
      4     -59.2016      2.00000
      5     -59.1912      2.00000
      6     -59.1026      2.00000
      7     -28.3737      2.00000
      8     -28.2715      2.00000
      9     -28.2449      2.00000
     10     -28.1801      2.00000
     11     -28.1424      2.00000
     12     -28.1245      2.00000
     13     -28.0919      2.00000
     14     -28.0880      2.00000
     15     -28.0509      2.00000
     16     -28.0215      2.00000
     17     -27.9967      2.00000
     18     -27.9663      2.00000
     19     -27.9589      2.00000
     20     -27.9301      2.00000
     21     -27.8709      2.00000
     22     -27.8460      2.00000
     23     -27.8380      2.00000
     24     -27.7501      2.00000
     25     -12.4933      2.00000
     26     -12.3723      2.00000
     27     -12.2808      2.00000
     28     -12.1856      2.00000
     29     -12.1143      2.00000
     30     -12.0466      2.00000
     31     -11.9731      2.00000
     32     -11.8410      2.00000
     33     -11.7410      2.00000
     34     -11.6368      2.00000
     35     -11.6238      2.00000
     36     -11.5059      2.00000
     37      -4.0471      2.00000
     38      -3.8444      2.00000
     39      -3.6260      2.00000
     40      -3.3912      2.00000
     41      -3.2892      2.00000
     42      -3.1911      2.00000
     43      -3.0808      2.00000
     44      -2.9693      2.00000
     45      -2.8940      2.00000
     46      -2.8352      2.00000
     47      -2.7476      2.00000
     48      -2.7255      2.00000
     49      -2.5987      2.00000
     50      -2.4877      2.00000
     51      -2.3966      2.00000
     52      -2.3320      2.00000
     53      -2.2911      2.00000
     54      -2.1638      2.00000
     55      -1.4303      2.00000
     56      -1.1930      2.00000
     57      -0.9464      2.00000
     58      -0.9414      2.00000
     59      -0.7638      2.00000
     60      -0.6802      2.00000
     61      -0.6557      2.00000
     62      -0.5672      2.00000
     63      -0.4731      2.00000
     64      -0.4321      2.00000
     65      -0.4159      2.00000
     66      -0.3432      2.00000
     67      -0.1979      2.00000
     68      -0.0807      2.00000
     69       0.0128      2.00000
     70       0.1127      2.00000
     71       0.1424      2.00000
     72       0.2367      2.00000
     73       1.7674      2.00000
     74       1.8651      2.00000
     75       1.9586      2.00000
     76       2.0506      2.00000
     77       2.0682      2.00000
     78       2.1579      2.00000
     79       4.0486      0.00000
     80       4.2592      0.00000
     81       4.4436      0.00000
     82       4.4608      0.00000
     83       4.6851      0.00000
     84       4.9208      0.00000
     85       5.1116      0.00000
     86       5.1645      0.00000
     87       5.2748      0.00000
     88       5.3179      0.00000
     89       5.3561      0.00000
     90       5.3679      0.00000
     91       5.4315      0.00000
     92       5.4630      0.00000
     93       5.4935      0.00000
     94       5.5308      0.00000
     95       5.5899      0.00000
     96       5.6566      0.00000

 k-point     7 :       0.3333   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4787      2.00000
      2     -59.3727      2.00000
      3     -59.2819      2.00000
      4     -59.1999      2.00000
      5     -59.1896      2.00000
      6     -59.1010      2.00000
      7     -28.3625      2.00000
      8     -28.2869      2.00000
      9     -28.2601      2.00000
     10     -28.1846      2.00000
     11     -28.1688      2.00000
     12     -28.1339      2.00000
     13     -28.0930      2.00000
     14     -28.0807      2.00000
     15     -28.0767      2.00000
     16     -28.0310      2.00000
     17     -28.0083      2.00000
     18     -28.0011      2.00000
     19     -27.9854      2.00000
     20     -27.9396      2.00000
     21     -27.9130      2.00000
     22     -27.8555      2.00000
     23     -27.8475      2.00000
     24     -27.7595      2.00000
     25     -12.1976      2.00000
     26     -12.0825      2.00000
     27     -11.9943      2.00000
     28     -11.9053      2.00000
     29     -11.8272      2.00000
     30     -11.8100      2.00000
     31     -11.7566      2.00000
     32     -11.6731      2.00000
     33     -11.5821      2.00000
     34     -11.4840      2.00000
     35     -11.4667      2.00000
     36     -11.3621      2.00000
     37      -4.0107      2.00000
     38      -3.9324      2.00000
     39      -3.8501      2.00000
     40      -3.7509      2.00000
     41      -3.5913      2.00000
     42      -3.5910      2.00000
     43      -3.4782      2.00000
     44      -3.3825      2.00000
     45      -3.2850      2.00000
     46      -3.1895      2.00000
     47      -3.1332      2.00000
     48      -2.9249      2.00000
     49      -2.8768      2.00000
     50      -2.8267      2.00000
     51      -2.8214      2.00000
     52      -2.7213      2.00000
     53      -2.6007      2.00000
     54      -2.4454      2.00000
     55      -1.5396      2.00000
     56      -1.2734      2.00000
     57      -1.0111      2.00000
     58      -1.0091      2.00000
     59      -0.9911      2.00000
     60      -0.8995      2.00000
     61      -0.8103      2.00000
     62      -0.7663      2.00000
     63      -0.7149      2.00000
     64      -0.6603      2.00000
     65      -0.5838      2.00000
     66      -0.5439      2.00000
     67      -0.2682      2.00000
     68      -0.1406      2.00000
     69      -0.0439      2.00000
     70       0.0595      2.00000
     71       0.0887      2.00000
     72       0.1910      2.00000
     73       1.5772      2.00000
     74       1.6747      2.00000
     75       1.7680      2.00000
     76       1.8598      2.00000
     77       1.8775      2.00000
     78       1.9668      2.00000
     79       4.3264      0.00000
     80       4.5134      0.00000
     81       4.6771      0.00000
     82       4.7300      0.00000
     83       4.8402      0.00000
     84       5.0325      0.00000
     85       5.1824      0.00000
     86       5.3708      0.00000
     87       5.4784      0.00000
     88       5.4901      0.00000
     89       5.5078      0.00000
     90       5.5936      0.00000
     91       5.6095      0.00000
     92       5.7011      0.00000
     93       5.7136      0.00000
     94       5.7933      0.00000
     95       5.8274      0.00000
     96       5.9134      0.00000

 k-point     8 :       0.3889   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4774      2.00000
      2     -59.3714      2.00000
      3     -59.2806      2.00000
      4     -59.1986      2.00000
      5     -59.1883      2.00000
      6     -59.0996      2.00000
      7     -28.3532      2.00000
      8     -28.3207      2.00000
      9     -28.2509      2.00000
     10     -28.2186      2.00000
     11     -28.1595      2.00000
     12     -28.1416      2.00000
     13     -28.1270      2.00000
     14     -28.0715      2.00000
     15     -28.0674      2.00000
     16     -28.0422      2.00000
     17     -28.0387      2.00000
     18     -28.0350      2.00000
     19     -27.9761      2.00000
     20     -27.9472      2.00000
     21     -27.9470      2.00000
     22     -27.8632      2.00000
     23     -27.8552      2.00000
     24     -27.7672      2.00000
     25     -11.9268      2.00000
     26     -11.8197      2.00000
     27     -11.7369      2.00000
     28     -11.6686      2.00000
     29     -11.6217      2.00000
     30     -11.5683      2.00000
     31     -11.5545      2.00000
     32     -11.5016      2.00000
     33     -11.4360      2.00000
     34     -11.3485      2.00000
     35     -11.3278      2.00000
     36     -11.2373      2.00000
     37      -4.4848      2.00000
     38      -4.4014      2.00000
     39      -4.3135      2.00000
     40      -4.2180      2.00000
     41      -4.1116      2.00000
     42      -4.0704      2.00000
     43      -3.7570      2.00000
     44      -3.6786      2.00000
     45      -3.5925      2.00000
     46      -3.4959      2.00000
     47      -3.3302      2.00000
     48      -3.2935      2.00000
     49      -3.0875      2.00000
     50      -2.8927      2.00000
     51      -2.7205      2.00000
     52      -2.6004      2.00000
     53      -2.5387      2.00000
     54      -2.3196      2.00000
     55      -1.5407      2.00000
     56      -1.2832      2.00000
     57      -1.1936      2.00000
     58      -1.0829      2.00000
     59      -1.0473      2.00000
     60      -0.9964      2.00000
     61      -0.9934      2.00000
     62      -0.8974      2.00000
     63      -0.8439      2.00000
     64      -0.8399      2.00000
     65      -0.7657      2.00000
     66      -0.6410      2.00000
     67      -0.3320      2.00000
     68      -0.1977      2.00000
     69      -0.0978      2.00000
     70       0.0084      2.00000
     71       0.0361      2.00000
     72       0.1448      2.00000
     73       1.4744      2.00000
     74       1.5732      2.00000
     75       1.6665      2.00000
     76       1.7585      2.00000
     77       1.7769      2.00000
     78       1.8674      2.00000
     79       4.5447      0.00000
     80       4.6925      0.00000
     81       4.8066      0.00000
     82       4.9314      0.00000
     83       4.9621      0.00000
     84       5.1424      0.00000
     85       5.2085      0.00000
     86       5.4129      0.00000
     87       5.5170      0.00000
     88       5.5411      0.00000
     89       5.6221      0.00000
     90       5.7351      0.00000
     91       5.8965      0.00000
     92       5.9891      0.00000
     93       6.0778      0.00000
     94       6.1641      0.00000
     95       6.2132      0.00000
     96       6.2510      0.00000

 k-point     9 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4765      2.00000
      2     -59.3705      2.00000
      3     -59.2797      2.00000
      4     -59.1977      2.00000
      5     -59.1874      2.00000
      6     -59.0988      2.00000
      7     -28.3472      2.00000
      8     -28.3427      2.00000
      9     -28.2448      2.00000
     10     -28.2406      2.00000
     11     -28.1534      2.00000
     12     -28.1490      2.00000
     13     -28.1467      2.00000
     14     -28.0655      2.00000
     15     -28.0641      2.00000
     16     -28.0613      2.00000
     17     -28.0570      2.00000
     18     -28.0438      2.00000
     19     -27.9701      2.00000
     20     -27.9690      2.00000
     21     -27.9523      2.00000
     22     -27.8682      2.00000
     23     -27.8603      2.00000
     24     -27.7723      2.00000
     25     -11.7290      2.00000
     26     -11.6309      2.00000
     27     -11.5637      2.00000
     28     -11.5239      2.00000
     29     -11.4700      2.00000
     30     -11.4326      2.00000
     31     -11.3836      2.00000
     32     -11.3726      2.00000
     33     -11.3140      2.00000
     34     -11.2511      2.00000
     35     -11.2310      2.00000
     36     -11.1522      2.00000
     37      -4.8377      2.00000
     38      -4.7488      2.00000
     39      -4.6612      2.00000
     40      -4.5654      2.00000
     41      -4.4681      2.00000
     42      -4.4198      2.00000
     43      -4.0291      2.00000
     44      -3.9396      2.00000
     45      -3.8527      2.00000
     46      -3.7515      2.00000
     47      -3.6268      2.00000
     48      -3.5736      2.00000
     49      -2.9111      2.00000
     50      -2.7471      2.00000
     51      -2.6062      2.00000
     52      -2.4481      2.00000
     53      -2.4456      2.00000
     54      -2.2359      2.00000
     55      -1.5100      2.00000
     56      -1.3077      2.00000
     57      -1.2752      2.00000
     58      -1.1964      2.00000
     59      -1.1067      2.00000
     60      -1.0719      2.00000
     61      -1.0104      2.00000
     62      -0.9897      2.00000
     63      -0.9573      2.00000
     64      -0.8960      2.00000
     65      -0.8783      2.00000
     66      -0.7121      2.00000
     67      -0.3764      2.00000
     68      -0.2385      2.00000
     69      -0.1361      2.00000
     70      -0.0282      2.00000
     71      -0.0017      2.00000
     72       0.1110      2.00000
     73       1.4492      2.00000
     74       1.5442      2.00000
     75       1.6376      2.00000
     76       1.7298      2.00000
     77       1.7560      2.00000
     78       1.8424      2.00000
     79       4.5400      0.00000
     80       4.6840      0.00000
     81       4.7994      0.00000
     82       4.9323      0.00000
     83       5.0250      0.00000
     84       5.2036      0.00000
     85       5.2147      0.00000
     86       5.4944      0.00000
     87       5.5459      0.00000
     88       5.5822      0.00000
     89       5.6773      0.00000
     90       5.7945      0.00000
     91       6.2002      0.00000
     92       6.2896      0.00000
     93       6.3073      0.00000
     94       6.3954      0.00000
     95       6.4912      0.00000
     96       6.5023      0.00000

 k-point    10 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3702      2.00000
      3     -59.2794      2.00000
      4     -59.1974      2.00000
      5     -59.1871      2.00000
      6     -59.0985      2.00000
      7     -28.3503      2.00000
      8     -28.3452      2.00000
      9     -28.2483      2.00000
     10     -28.2427      2.00000
     11     -28.1567      2.00000
     12     -28.1514      2.00000
     13     -28.1484      2.00000
     14     -28.0717      2.00000
     15     -28.0647      2.00000
     16     -28.0634      2.00000
     17     -28.0592      2.00000
     18     -28.0455      2.00000
     19     -27.9767      2.00000
     20     -27.9680      2.00000
     21     -27.9541      2.00000
     22     -27.8700      2.00000
     23     -27.8621      2.00000
     24     -27.7741      2.00000
     25     -11.6547      2.00000
     26     -11.5614      2.00000
     27     -11.5098      2.00000
     28     -11.4663      2.00000
     29     -11.4260      2.00000
     30     -11.3754      2.00000
     31     -11.3317      2.00000
     32     -11.3160      2.00000
     33     -11.2660      2.00000
     34     -11.2129      2.00000
     35     -11.1961      2.00000
     36     -11.1217      2.00000
     37      -4.9621      2.00000
     38      -4.8734      2.00000
     39      -4.7857      2.00000
     40      -4.6900      2.00000
     41      -4.5944      2.00000
     42      -4.5452      2.00000
     43      -4.1281      2.00000
     44      -4.0359      2.00000
     45      -3.9482      2.00000
     46      -3.8460      2.00000
     47      -3.7299      2.00000
     48      -3.6733      2.00000
     49      -2.8327      2.00000
     50      -2.6835      2.00000
     51      -2.5593      2.00000
     52      -2.4176      2.00000
     53      -2.3921      2.00000
     54      -2.2114      2.00000
     55      -1.4933      2.00000
     56      -1.3462      2.00000
     57      -1.2700      2.00000
     58      -1.2347      2.00000
     59      -1.1450      2.00000
     60      -1.0816      2.00000
     61      -1.0486      2.00000
     62      -0.9957      2.00000
     63      -0.9860      2.00000
     64      -0.9183      2.00000
     65      -0.9164      2.00000
     66      -0.7390      2.00000
     67      -0.3923      2.00000
     68      -0.2531      2.00000
     69      -0.1500      2.00000
     70      -0.0415      2.00000
     71      -0.0154      2.00000
     72       0.0986      2.00000
     73       1.4531      2.00000
     74       1.5424      2.00000
     75       1.6360      2.00000
     76       1.7277      2.00000
     77       1.7601      2.00000
     78       1.8414      2.00000
     79       4.4974      0.00000
     80       4.6522      0.00000
     81       4.7753      0.00000
     82       4.9106      0.00000
     83       5.0144      0.00000
     84       5.2016      0.00000
     85       5.2157      0.00000
     86       5.5388      0.00000
     87       5.5391      0.00000
     88       5.6208      0.00000
     89       5.7147      0.00000
     90       5.8284      0.00000
     91       6.2463      0.00000
     92       6.3907      0.00000
     93       6.4121      0.00000
     94       6.4920      0.00000
     95       6.5726      0.00000
     96       6.6502      0.00000

 k-point    11 :       0.0556    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4853      2.00000
      2     -59.3793      2.00000
      3     -59.2885      2.00000
      4     -59.2065      2.00000
      5     -59.1962      2.00000
      6     -59.1076      2.00000
      7     -28.4080      2.00000
      8     -28.3060      2.00000
      9     -28.2146      2.00000
     10     -28.1262      2.00000
     11     -28.1225      2.00000
     12     -28.1138      2.00000
     13     -28.0955      2.00000
     14     -28.0312      2.00000
     15     -28.0109      2.00000
     16     -27.9925      2.00000
     17     -27.9194      2.00000
     18     -27.9011      2.00000
     19     -27.8354      2.00000
     20     -27.8274      2.00000
     21     -27.8171      2.00000
     22     -27.8090      2.00000
     23     -27.7394      2.00000
     24     -27.7210      2.00000
     25     -13.2436      2.00000
     26     -13.1150      2.00000
     27     -13.0188      2.00000
     28     -12.9165      2.00000
     29     -12.8542      2.00000
     30     -12.7652      2.00000
     31     -12.4373      2.00000
     32     -12.2765      2.00000
     33     -12.1567      2.00000
     34     -12.0390      2.00000
     35     -12.0365      2.00000
     36     -11.8913      2.00000
     37      -4.9036      2.00000
     38      -4.6591      2.00000
     39      -4.3600      2.00000
     40      -4.0870      2.00000
     41      -3.9997      2.00000
     42      -3.6358      2.00000
     43      -2.3838      2.00000
     44      -1.8951      2.00000
     45      -1.3932      2.00000
     46      -1.3411      2.00000
     47      -0.8092      2.00000
     48      -0.6979      2.00000
     49      -0.6190      2.00000
     50      -0.5275      2.00000
     51      -0.4358      2.00000
     52      -0.3869      2.00000
     53      -0.3864      2.00000
     54      -0.3248      2.00000
     55      -0.1155      2.00000
     56      -0.0405      2.00000
     57       0.0067      2.00000
     58       0.0583      2.00000
     59       0.0947      2.00000
     60       0.1472      2.00000
     61       0.1878      2.00000
     62       0.1995      2.00000
     63       0.2454      2.00000
     64       0.2481      2.00000
     65       0.2933      2.00000
     66       0.3151      2.00000
     67       0.3299      2.00000
     68       0.3859      2.00000
     69       0.4233      2.00000
     70       0.5153      2.00000
     71       0.5455      2.00000
     72       0.6177      2.00000
     73       2.0600      2.00000
     74       2.3162      2.00000
     75       2.4544      2.00000
     76       2.5434      2.00000
     77       2.7354      2.00000
     78       2.9116      2.00000
     79       4.4651      0.00000
     80       4.6250      0.00000
     81       4.6971      0.00000
     82       4.7257      0.00000
     83       4.7779      0.00000
     84       4.8024      0.00000
     85       4.8601      0.00000
     86       4.8956      0.00000
     87       4.9310      0.00000
     88       4.9593      0.00000
     89       5.0242      0.00000
     90       5.0519      0.00000
     91       5.1033      0.00000
     92       5.1187      0.00000
     93       5.1250      0.00000
     94       5.1523      0.00000
     95       5.2042      0.00000
     96       5.2166      0.00000

 k-point    12 :       0.1111    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4842      2.00000
      2     -59.3782      2.00000
      3     -59.2874      2.00000
      4     -59.2054      2.00000
      5     -59.1951      2.00000
      6     -59.1065      2.00000
      7     -28.4005      2.00000
      8     -28.2984      2.00000
      9     -28.2070      2.00000
     10     -28.1426      2.00000
     11     -28.1186      2.00000
     12     -28.1149      2.00000
     13     -28.1025      2.00000
     14     -28.0398      2.00000
     15     -28.0236      2.00000
     16     -27.9995      2.00000
     17     -27.9483      2.00000
     18     -27.9081      2.00000
     19     -27.8642      2.00000
     20     -27.8563      2.00000
     21     -27.8241      2.00000
     22     -27.8160      2.00000
     23     -27.7683      2.00000
     24     -27.7280      2.00000
     25     -13.0927      2.00000
     26     -12.9651      2.00000
     27     -12.8696      2.00000
     28     -12.7682      2.00000
     29     -12.7045      2.00000
     30     -12.6177      2.00000
     31     -12.3450      2.00000
     32     -12.1880      2.00000
     33     -12.0721      2.00000
     34     -11.9572      2.00000
     35     -11.9526      2.00000
     36     -11.8123      2.00000
     37      -4.7170      2.00000
     38      -4.4778      2.00000
     39      -4.1873      2.00000
     40      -3.9040      2.00000
     41      -3.8333      2.00000
     42      -3.4691      2.00000
     43      -2.3984      2.00000
     44      -1.9278      2.00000
     45      -1.4643      2.00000
     46      -1.4289      2.00000
     47      -1.3153      2.00000
     48      -1.2306      2.00000
     49      -1.1410      2.00000
     50      -1.0622      2.00000
     51      -1.0002      2.00000
     52      -0.9612      2.00000
     53      -0.9369      2.00000
     54      -0.6956      2.00000
     55      -0.4732      2.00000
     56      -0.3749      2.00000
     57      -0.2762      2.00000
     58      -0.1850      2.00000
     59      -0.1787      2.00000
     60      -0.1461      2.00000
     61      -0.0955      2.00000
     62      -0.0584      2.00000
     63       0.0098      2.00000
     64       0.0366      2.00000
     65       0.1001      2.00000
     66       0.1276      2.00000
     67       0.1758      2.00000
     68       0.1964      2.00000
     69       0.2398      2.00000
     70       0.2941      2.00000
     71       0.3002      2.00000
     72       0.3814      2.00000
     73       2.1133      2.00000
     74       2.3237      2.00000
     75       2.4699      2.00000
     76       2.4763      2.00000
     77       2.6055      2.00000
     78       2.7514      2.00000
     79       4.1440      0.00000
     80       4.3334      0.00000
     81       4.3965      0.00000
     82       4.4599      0.00000
     83       4.5921      0.00000
     84       4.7577      0.00000
     85       4.7687      0.00000
     86       4.8570      0.00000
     87       4.9490      0.00000
     88       4.9968      0.00000
     89       5.0468      0.00000
     90       5.0932      0.00000
     91       5.0951      0.00000
     92       5.1111      0.00000
     93       5.1483      0.00000
     94       5.1758      0.00000
     95       5.2272      0.00000
     96       5.3160      0.00000

 k-point    13 :       0.1667    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4827      2.00000
      2     -59.3767      2.00000
      3     -59.2859      2.00000
      4     -59.2039      2.00000
      5     -59.1936      2.00000
      6     -59.1050      2.00000
      7     -28.3903      2.00000
      8     -28.2882      2.00000
      9     -28.1968      2.00000
     10     -28.1809      2.00000
     11     -28.1118      2.00000
     12     -28.1085      2.00000
     13     -28.1047      2.00000
     14     -28.0783      2.00000
     15     -28.0134      2.00000
     16     -28.0089      2.00000
     17     -27.9868      2.00000
     18     -27.9174      2.00000
     19     -27.9025      2.00000
     20     -27.8948      2.00000
     21     -27.8334      2.00000
     22     -27.8254      2.00000
     23     -27.8068      2.00000
     24     -27.7374      2.00000
     25     -12.8779      2.00000
     26     -12.7521      2.00000
     27     -12.6577      2.00000
     28     -12.5580      2.00000
     29     -12.4921      2.00000
     30     -12.4094      2.00000
     31     -12.2131      2.00000
     32     -12.0626      2.00000
     33     -11.9523      2.00000
     34     -11.8412      2.00000
     35     -11.8336      2.00000
     36     -11.7008      2.00000
     37      -4.4574      2.00000
     38      -4.2273      2.00000
     39      -3.9523      2.00000
     40      -3.6516      2.00000
     41      -3.6122      2.00000
     42      -3.2521      2.00000
     43      -2.4538      2.00000
     44      -2.0780      2.00000
     45      -2.0331      2.00000
     46      -1.9329      2.00000
     47      -1.8638      2.00000
     48      -1.7852      2.00000
     49      -1.7227      2.00000
     50      -1.6566      2.00000
     51      -1.6479      2.00000
     52      -1.6159      2.00000
     53      -1.4239      2.00000
     54      -1.2464      2.00000
     55      -0.9796      2.00000
     56      -0.8321      2.00000
     57      -0.7092      2.00000
     58      -0.6814      2.00000
     59      -0.6020      2.00000
     60      -0.4397      2.00000
     61      -0.3065      2.00000
     62      -0.2198      2.00000
     63      -0.1755      2.00000
     64      -0.1115      2.00000
     65      -0.0772      2.00000
     66      -0.0220      2.00000
     67       0.0092      2.00000
     68       0.0134      2.00000
     69       0.0745      2.00000
     70       0.1256      2.00000
     71       0.1401      2.00000
     72       0.2061      2.00000
     73       2.0968      2.00000
     74       2.2344      2.00000
     75       2.3293      2.00000
     76       2.4053      2.00000
     77       2.4253      2.00000
     78       2.5380      2.00000
     79       3.9028      0.00000
     80       4.1108      0.00000
     81       4.2232      0.00000
     82       4.2910      0.00000
     83       4.4972      0.00000
     84       4.7063      0.00000
     85       4.8420      0.00000
     86       4.9250      0.00000
     87       5.0184      0.00000
     88       5.0957      0.00000
     89       5.1503      0.00000
     90       5.1721      0.00000
     91       5.1796      0.00000
     92       5.2061      0.00000
     93       5.2416      0.00000
     94       5.2812      0.00000
     95       5.3642      0.00000
     96       5.4652      0.00000

 k-point    14 :       0.2222    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4810      2.00000
      2     -59.3751      2.00000
      3     -59.2843      2.00000
      4     -59.2023      2.00000
      5     -59.1919      2.00000
      6     -59.1033      2.00000
      7     -28.3787      2.00000
      8     -28.2765      2.00000
      9     -28.2242      2.00000
     10     -28.1851      2.00000
     11     -28.1224      2.00000
     12     -28.1217      2.00000
     13     -28.0969      2.00000
     14     -28.0930      2.00000
     15     -28.0301      2.00000
     16     -28.0195      2.00000
     17     -28.0017      2.00000
     18     -27.9457      2.00000
     19     -27.9381      2.00000
     20     -27.9280      2.00000
     21     -27.8501      2.00000
     22     -27.8440      2.00000
     23     -27.8360      2.00000
     24     -27.7480      2.00000
     25     -12.6141      2.00000
     26     -12.4913      2.00000
     27     -12.3988      2.00000
     28     -12.3018      2.00000
     29     -12.2325      2.00000
     30     -12.1581      2.00000
     31     -12.0495      2.00000
     32     -11.9099      2.00000
     33     -11.8066      2.00000
     34     -11.7002      2.00000
     35     -11.6890      2.00000
     36     -11.5661      2.00000
     37      -4.1584      2.00000
     38      -3.9435      2.00000
     39      -3.6971      2.00000
     40      -3.3933      2.00000
     41      -3.3683      2.00000
     42      -3.0798      2.00000
     43      -2.7929      2.00000
     44      -2.6911      2.00000
     45      -2.6391      2.00000
     46      -2.5707      2.00000
     47      -2.4853      2.00000
     48      -2.4502      2.00000
     49      -2.3788      2.00000
     50      -2.2632      2.00000
     51      -2.1323      2.00000
     52      -2.0599      2.00000
     53      -2.0129      2.00000
     54      -1.8709      2.00000
     55      -1.3790      2.00000
     56      -1.1799      2.00000
     57      -1.0038      2.00000
     58      -0.9750      2.00000
     59      -0.8295      2.00000
     60      -0.6503      2.00000
     61      -0.5776      2.00000
     62      -0.4723      2.00000
     63      -0.3812      2.00000
     64      -0.2847      2.00000
     65      -0.2800      2.00000
     66      -0.2612      2.00000
     67      -0.1976      2.00000
     68      -0.1586      2.00000
     69      -0.0678      2.00000
     70       0.0259      2.00000
     71       0.0451      2.00000
     72       0.1336      2.00000
     73       1.9448      2.00000
     74       2.0403      2.00000
     75       2.1339      2.00000
     76       2.2258      2.00000
     77       2.2422      2.00000
     78       2.3303      2.00000
     79       3.8881      0.00000
     80       4.1047      0.00000
     81       4.2748      0.00000
     82       4.3128      0.00000
     83       4.5420      0.00000
     84       4.7686      0.00000
     85       4.9967      0.00000
     86       5.0876      0.00000
     87       5.1855      0.00000
     88       5.2542      0.00000
     89       5.2930      0.00000
     90       5.3345      0.00000
     91       5.3586      0.00000
     92       5.3908      0.00000
     93       5.4237      0.00000
     94       5.4618      0.00000
     95       5.5510      0.00000
     96       5.6509      0.00000

 k-point    15 :       0.2778    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4794      2.00000
      2     -59.3734      2.00000
      3     -59.2826      2.00000
      4     -59.2006      2.00000
      5     -59.1903      2.00000
      6     -59.1016      2.00000
      7     -28.3671      2.00000
      8     -28.2669      2.00000
      9     -28.2648      2.00000
     10     -28.1734      2.00000
     11     -28.1646      2.00000
     12     -28.1330      2.00000
     13     -28.0853      2.00000
     14     -28.0813      2.00000
     15     -28.0730      2.00000
     16     -28.0301      2.00000
     17     -27.9900      2.00000
     18     -27.9884      2.00000
     19     -27.9810      2.00000
     20     -27.9386      2.00000
     21     -27.8930      2.00000
     22     -27.8546      2.00000
     23     -27.8466      2.00000
     24     -27.7586      2.00000
     25     -12.3234      2.00000
     26     -12.2054      2.00000
     27     -12.1156      2.00000
     28     -12.0234      2.00000
     29     -11.9488      2.00000
     30     -11.9009      2.00000
     31     -11.8562      2.00000
     32     -11.7441      2.00000
     33     -11.6488      2.00000
     34     -11.5479      2.00000
     35     -11.5324      2.00000
     36     -11.4219      2.00000
     37      -3.9277      2.00000
     38      -3.7536      2.00000
     39      -3.6328      2.00000
     40      -3.5352      2.00000
     41      -3.3543      2.00000
     42      -3.3280      2.00000
     43      -3.3183      2.00000
     44      -3.2168      2.00000
     45      -3.1312      2.00000
     46      -3.0077      2.00000
     47      -2.9974      2.00000
     48      -2.8916      2.00000
     49      -2.7304      2.00000
     50      -2.6528      2.00000
     51      -2.6045      2.00000
     52      -2.5994      2.00000
     53      -2.5004      2.00000
     54      -2.4034      2.00000
     55      -1.5752      2.00000
     56      -1.3350      2.00000
     57      -1.1333      2.00000
     58      -1.0782      2.00000
     59      -0.9939      2.00000
     60      -0.8332      2.00000
     61      -0.8192      2.00000
     62      -0.7092      2.00000
     63      -0.6084      2.00000
     64      -0.5372      2.00000
     65      -0.5045      2.00000
     66      -0.4061      2.00000
     67      -0.3886      2.00000
     68      -0.2688      2.00000
     69      -0.1740      2.00000
     70      -0.0744      2.00000
     71      -0.0531      2.00000
     72       0.0457      2.00000
     73       1.7585      2.00000
     74       1.8529      2.00000
     75       1.9464      2.00000
     76       2.0382      2.00000
     77       2.0590      2.00000
     78       2.1451      2.00000
     79       4.0952      0.00000
     80       4.2994      0.00000
     81       4.4926      0.00000
     82       4.5083      0.00000
     83       4.6991      0.00000
     84       4.9146      0.00000
     85       5.1405      0.00000
     86       5.3110      0.00000
     87       5.4046      0.00000
     88       5.4360      0.00000
     89       5.4808      0.00000
     90       5.5238      0.00000
     91       5.5855      0.00000
     92       5.6284      0.00000
     93       5.6910      0.00000
     94       5.7195      0.00000
     95       5.7797      0.00000
     96       5.8601      0.00000

 k-point    16 :       0.3333    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4779      2.00000
      2     -59.3719      2.00000
      3     -59.2811      2.00000
      4     -59.1991      2.00000
      5     -59.1888      2.00000
      6     -59.1002      2.00000
      7     -28.3568      2.00000
      8     -28.3042      2.00000
      9     -28.2545      2.00000
     10     -28.2020      2.00000
     11     -28.1631      2.00000
     12     -28.1423      2.00000
     13     -28.1104      2.00000
     14     -28.0750      2.00000
     15     -28.0710      2.00000
     16     -28.0394      2.00000
     17     -28.0256      2.00000
     18     -28.0184      2.00000
     19     -27.9797      2.00000
     20     -27.9479      2.00000
     21     -27.9304      2.00000
     22     -27.8639      2.00000
     23     -27.8559      2.00000
     24     -27.7679      2.00000
     25     -12.0376      2.00000
     26     -11.9266      2.00000
     27     -11.8410      2.00000
     28     -11.7599      2.00000
     29     -11.7014      2.00000
     30     -11.6733      2.00000
     31     -11.6285      2.00000
     32     -11.5762      2.00000
     33     -11.4956      2.00000
     34     -11.4023      2.00000
     35     -11.3830      2.00000
     36     -11.2863      2.00000
     37      -4.2179      2.00000
     38      -4.1475      2.00000
     39      -4.0573      2.00000
     40      -3.9628      2.00000
     41      -3.8417      2.00000
     42      -3.8130      2.00000
     43      -3.5792      2.00000
     44      -3.5154      2.00000
     45      -3.4193      2.00000
     46      -3.3300      2.00000
     47      -3.1590      2.00000
     48      -3.1100      2.00000
     49      -3.0805      2.00000
     50      -2.9171      2.00000
     51      -2.7499      2.00000
     52      -2.6944      2.00000
     53      -2.5822      2.00000
     54      -2.3742      2.00000
     55      -1.6140      2.00000
     56      -1.3761      2.00000
     57      -1.2387      2.00000
     58      -1.1183      2.00000
     59      -1.1095      2.00000
     60      -1.0277      2.00000
     61      -0.9679      2.00000
     62      -0.8991      2.00000
     63      -0.7883      2.00000
     64      -0.7415      2.00000
     65      -0.6954      2.00000
     66      -0.5631      2.00000
     67      -0.5015      2.00000
     68      -0.3706      2.00000
     69      -0.2719      2.00000
     70      -0.1681      2.00000
     71      -0.1483      2.00000
     72      -0.0396      2.00000
     73       1.6364      2.00000
     74       1.7327      2.00000
     75       1.8261      2.00000
     76       1.9178      2.00000
     77       1.9367      2.00000
     78       2.0249      2.00000
     79       4.3960      0.00000
     80       4.5746      0.00000
     81       4.7301      0.00000
     82       4.8128      0.00000
     83       4.8867      0.00000
     84       5.0789      0.00000
     85       5.2334      0.00000
     86       5.4089      0.00000
     87       5.5329      0.00000
     88       5.5595      0.00000
     89       5.6431      0.00000
     90       5.7714      0.00000
     91       5.7832      0.00000
     92       5.8794      0.00000
     93       5.9609      0.00000
     94       6.0404      0.00000
     95       6.0953      0.00000
     96       6.1285      0.00000

 k-point    17 :       0.3889    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4768      2.00000
      2     -59.3708      2.00000
      3     -59.2800      2.00000
      4     -59.1980      2.00000
      5     -59.1877      2.00000
      6     -59.0991      2.00000
      7     -28.3492      2.00000
      8     -28.3315      2.00000
      9     -28.2468      2.00000
     10     -28.2294      2.00000
     11     -28.1554      2.00000
     12     -28.1492      2.00000
     13     -28.1378      2.00000
     14     -28.0675      2.00000
     15     -28.0633      2.00000
     16     -28.0529      2.00000
     17     -28.0463      2.00000
     18     -28.0459      2.00000
     19     -27.9721      2.00000
     20     -27.9578      2.00000
     21     -27.9548      2.00000
     22     -27.8707      2.00000
     23     -27.8628      2.00000
     24     -27.7748      2.00000
     25     -11.7995      2.00000
     26     -11.6974      2.00000
     27     -11.6214      2.00000
     28     -11.5747      2.00000
     29     -11.5198      2.00000
     30     -11.4778      2.00000
     31     -11.4483      2.00000
     32     -11.4136      2.00000
     33     -11.3584      2.00000
     34     -11.2843      2.00000
     35     -11.2635      2.00000
     36     -11.1801      2.00000
     37      -4.6544      2.00000
     38      -4.5676      2.00000
     39      -4.4798      2.00000
     40      -4.3843      2.00000
     41      -4.2839      2.00000
     42      -4.2381      2.00000
     43      -3.8947      2.00000
     44      -3.8102      2.00000
     45      -3.7248      2.00000
     46      -3.6254      2.00000
     47      -3.4873      2.00000
     48      -3.4414      2.00000
     49      -2.9803      2.00000
     50      -2.8041      2.00000
     51      -2.6488      2.00000
     52      -2.4981      2.00000
     53      -2.4779      2.00000
     54      -2.2607      2.00000
     55      -1.5860      2.00000
     56      -1.4014      2.00000
     57      -1.3177      2.00000
     58      -1.2099      2.00000
     59      -1.1631      2.00000
     60      -1.1190      2.00000
     61      -1.0605      2.00000
     62      -1.0347      2.00000
     63      -0.9163      2.00000
     64      -0.8795      2.00000
     65      -0.8288      2.00000
     66      -0.6743      2.00000
     67      -0.5866      2.00000
     68      -0.4487      2.00000
     69      -0.3461      2.00000
     70      -0.2390      2.00000
     71      -0.2205      2.00000
     72      -0.1044      2.00000
     73       1.5908      2.00000
     74       1.6890      2.00000
     75       1.7824      2.00000
     76       1.8746      2.00000
     77       1.8961      2.00000
     78       1.9859      2.00000
     79       4.5999      0.00000
     80       4.7450      0.00000
     81       4.8632      0.00000
     82       4.9967      0.00000
     83       5.0427      0.00000
     84       5.2252      0.00000
     85       5.2822      0.00000
     86       5.4850      0.00000
     87       5.5974      0.00000
     88       5.6365      0.00000
     89       5.7078      0.00000
     90       5.8321      0.00000
     91       5.9918      0.00000
     92       6.0900      0.00000
     93       6.1541      0.00000
     94       6.2329      0.00000
     95       6.3326      0.00000
     96       6.3563      0.00000

 k-point    18 :       0.4444    0.0556   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3702      2.00000
      3     -59.2794      2.00000
      4     -59.1974      2.00000
      5     -59.1871      2.00000
      6     -59.0985      2.00000
      7     -28.3460      2.00000
      8     -28.3451      2.00000
      9     -28.2440      2.00000
     10     -28.2427      2.00000
     11     -28.1528      2.00000
     12     -28.1524      2.00000
     13     -28.1514      2.00000
     14     -28.0674      2.00000
     15     -28.0634      2.00000
     16     -28.0604      2.00000
     17     -28.0592      2.00000
     18     -28.0500      2.00000
     19     -27.9724      2.00000
     20     -27.9680      2.00000
     21     -27.9585      2.00000
     22     -27.8744      2.00000
     23     -27.8665      2.00000
     24     -27.7785      2.00000
     25     -11.6595      2.00000
     26     -11.5653      2.00000
     27     -11.5121      2.00000
     28     -11.4688      2.00000
     29     -11.4270      2.00000
     30     -11.3779      2.00000
     31     -11.3327      2.00000
     32     -11.3196      2.00000
     33     -11.2671      2.00000
     34     -11.2132      2.00000
     35     -11.1965      2.00000
     36     -11.1214      2.00000
     37      -4.8940      2.00000
     38      -4.8054      2.00000
     39      -4.7177      2.00000
     40      -4.6221      2.00000
     41      -4.5257      2.00000
     42      -4.4770      2.00000
     43      -4.0849      2.00000
     44      -3.9947      2.00000
     45      -3.9077      2.00000
     46      -3.8061      2.00000
     47      -3.6881      2.00000
     48      -3.6339      2.00000
     49      -2.8397      2.00000
     50      -2.6878      2.00000
     51      -2.5605      2.00000
     52      -2.4153      2.00000
     53      -2.3932      2.00000
     54      -2.2081      2.00000
     55      -1.5493      2.00000
     56      -1.4381      2.00000
     57      -1.3362      2.00000
     58      -1.2711      2.00000
     59      -1.2281      2.00000
     60      -1.1241      2.00000
     61      -1.1169      2.00000
     62      -1.0887      2.00000
     63      -0.9896      2.00000
     64      -0.9455      2.00000
     65      -0.8979      2.00000
     66      -0.7340      2.00000
     67      -0.6319      2.00000
     68      -0.4904      2.00000
     69      -0.3856      2.00000
     70      -0.2766      2.00000
     71      -0.2583      2.00000
     72      -0.1386      2.00000
     73       1.5917      2.00000
     74       1.6867      2.00000
     75       1.7801      2.00000
     76       1.8724      2.00000
     77       1.9010      2.00000
     78       1.9874      2.00000
     79       4.6087      0.00000
     80       4.7541      0.00000
     81       4.8756      0.00000
     82       5.0167      0.00000
     83       5.1119      0.00000
     84       5.3021      0.00000
     85       5.3144      0.00000
     86       5.5971      0.00000
     87       5.6672      0.00000
     88       5.6855      0.00000
     89       5.7803      0.00000
     90       5.9065      0.00000
     91       6.0029      0.00000
     92       6.1906      0.00000
     93       6.2984      0.00000
     94       6.3383      0.00000
     95       6.4267      0.00000
     96       6.4566      0.00000

 k-point    19 :       0.1111    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4829      2.00000
      2     -59.3770      2.00000
      3     -59.2862      2.00000
      4     -59.2042      2.00000
      5     -59.1939      2.00000
      6     -59.1052      2.00000
      7     -28.3919      2.00000
      8     -28.2898      2.00000
      9     -28.1983      2.00000
     10     -28.1736      2.00000
     11     -28.1117      2.00000
     12     -28.1100      2.00000
     13     -28.1063      2.00000
     14     -28.0709      2.00000
     15     -28.0150      2.00000
     16     -28.0088      2.00000
     17     -27.9794      2.00000
     18     -27.9173      2.00000
     19     -27.8951      2.00000
     20     -27.8873      2.00000
     21     -27.8333      2.00000
     22     -27.8253      2.00000
     23     -27.7993      2.00000
     24     -27.7373      2.00000
     25     -12.9126      2.00000
     26     -12.7864      2.00000
     27     -12.6918      2.00000
     28     -12.5918      2.00000
     29     -12.5263      2.00000
     30     -12.4428      2.00000
     31     -12.2344      2.00000
     32     -12.0827      2.00000
     33     -11.9715      2.00000
     34     -11.8597      2.00000
     35     -11.8527      2.00000
     36     -11.7186      2.00000
     37      -4.4975      2.00000
     38      -4.2656      2.00000
     39      -3.9873      2.00000
     40      -3.6897      2.00000
     41      -3.6437      2.00000
     42      -3.2813      2.00000
     43      -2.4294      2.00000
     44      -2.0035      2.00000
     45      -1.9009      2.00000
     46      -1.8052      2.00000
     47      -1.7309      2.00000
     48      -1.6489      2.00000
     49      -1.5861      2.00000
     50      -1.5750      2.00000
     51      -1.5302      2.00000
     52      -1.5085      2.00000
     53      -1.2705      2.00000
     54      -1.0887      2.00000
     55      -0.9520      2.00000
     56      -0.8396      2.00000
     57      -0.7347      2.00000
     58      -0.6697      2.00000
     59      -0.6342      2.00000
     60      -0.5349      2.00000
     61      -0.2727      2.00000
     62      -0.2136      2.00000
     63      -0.1805      2.00000
     64      -0.1030      2.00000
     65      -0.0818      2.00000
     66      -0.0090      2.00000
     67       0.0117      2.00000
     68       0.0585      2.00000
     69       0.0712      2.00000
     70       0.0935      2.00000
     71       0.1356      2.00000
     72       0.1846      2.00000
     73       2.1490      2.00000
     74       2.2989      2.00000
     75       2.3966      2.00000
     76       2.4627      2.00000
     77       2.4945      2.00000
     78       2.6104      2.00000
     79       3.8940      0.00000
     80       4.0985      0.00000
     81       4.2051      0.00000
     82       4.2654      0.00000
     83       4.4469      0.00000
     84       4.6346      0.00000
     85       4.8155      0.00000
     86       4.8956      0.00000
     87       4.9824      0.00000
     88       5.0654      0.00000
     89       5.1391      0.00000
     90       5.1538      0.00000
     91       5.1629      0.00000
     92       5.1676      0.00000
     93       5.2235      0.00000
     94       5.2512      0.00000
     95       5.3421      0.00000
     96       5.4407      0.00000

 k-point    20 :       0.1667    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4814      2.00000
      2     -59.3754      2.00000
      3     -59.2846      2.00000
      4     -59.2026      2.00000
      5     -59.1923      2.00000
      6     -59.1037      2.00000
      7     -28.3813      2.00000
      8     -28.2791      2.00000
      9     -28.2108      2.00000
     10     -28.1877      2.00000
     11     -28.1237      2.00000
     12     -28.1083      2.00000
     13     -28.0995      2.00000
     14     -28.0956      2.00000
     15     -28.0207      2.00000
     16     -28.0167      2.00000
     17     -28.0044      2.00000
     18     -27.9323      2.00000
     19     -27.9293      2.00000
     20     -27.9247      2.00000
     21     -27.8453      2.00000
     22     -27.8373      2.00000
     23     -27.8367      2.00000
     24     -27.7493      2.00000
     25     -12.6767      2.00000
     26     -12.5531      2.00000
     27     -12.4600      2.00000
     28     -12.3623      2.00000
     29     -12.2939      2.00000
     30     -12.2170      2.00000
     31     -12.0884      2.00000
     32     -11.9457      2.00000
     33     -11.8407      2.00000
     34     -11.7331      2.00000
     35     -11.7228      2.00000
     36     -11.5974      2.00000
     37      -4.2201      2.00000
     38      -3.9999      2.00000
     39      -3.7424      2.00000
     40      -3.4206      2.00000
     41      -3.4202      2.00000
     42      -3.0720      2.00000
     43      -2.5726      2.00000
     44      -2.5014      2.00000
     45      -2.4661      2.00000
     46      -2.3755      2.00000
     47      -2.2798      2.00000
     48      -2.2254      2.00000
     49      -2.1661      2.00000
     50      -2.1055      2.00000
     51      -1.8973      2.00000
     52      -1.8527      2.00000
     53      -1.7807      2.00000
     54      -1.6289      2.00000
     55      -1.4000      2.00000
     56      -1.2454      2.00000
     57      -1.1214      2.00000
     58      -1.0810      2.00000
     59      -0.9966      2.00000
     60      -0.8254      2.00000
     61      -0.4944      2.00000
     62      -0.4644      2.00000
     63      -0.3873      2.00000
     64      -0.3207      2.00000
     65      -0.2886      2.00000
     66      -0.2208      2.00000
     67      -0.1922      2.00000
     68      -0.1900      2.00000
     69      -0.1180      2.00000
     70      -0.1164      2.00000
     71      -0.0483      2.00000
     72       0.0035      2.00000
     73       2.1142      2.00000
     74       2.2039      2.00000
     75       2.2976      2.00000
     76       2.3892      2.00000
     77       2.4059      2.00000
     78       2.4889      2.00000
     79       3.7431      0.00000
     80       3.9631      0.00000
     81       4.1286      0.00000
     82       4.1720      0.00000
     83       4.3941      0.00000
     84       4.6064      0.00000
     85       4.9347      0.00000
     86       5.0427      0.00000
     87       5.1222      0.00000
     88       5.1934      0.00000
     89       5.2484      0.00000
     90       5.2908      0.00000
     91       5.3389      0.00000
     92       5.3532      0.00000
     93       5.3806      0.00000
     94       5.4581      0.00000
     95       5.5494      0.00000
     96       5.6424      0.00000

 k-point    21 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1     -59.4798      2.00000
      2     -59.3738      2.00000
      3     -59.2830      2.00000
      4     -59.2010      2.00000
      5     -59.1907      2.00000
      6     -59.1021      2.00000
      7     -28.3701      2.00000
      8     -28.2678      2.00000
      9     -28.2498      2.00000
     10     -28.1764      2.00000
     11     -28.1474      2.00000
     12     -28.1365      2.00000
     13     -28.0883      2.00000
     14     -28.0843      2.00000
     15     -28.0558      2.00000
     16     -28.0336      2.00000
     17     -27.9930      2.00000
     18     -27.9712      2.00000
     19     -27.9638      2.00000
     20     -27.9421      2.00000
     21     -27.8758      2.00000
     22     -27.8581      2.00000
     23     -27.8501      2.00000
     24     -27.7621      2.00000
     25     -12.4034      2.00000
     26     -12.2838      2.00000
     27     -12.1931      2.00000
     28     -12.0993      2.00000
     29     -12.0264      2.00000
     30     -11.9665      2.00000
     31     -11.9126      2.00000
     32     -11.7886      2.00000
     33     -11.6909      2.00000
     34     -11.5884      2.00000
     35     -11.5742      2.00000
     36     -11.4599      2.00000
     37      -3.9388      2.00000
     38      -3.7384      2.00000
     39      -3.5237      2.00000
     40      -3.3113      2.00000
     41      -3.1691      2.00000
     42      -3.1647      2.00000
     43      -3.1148      2.00000
     44      -3.0291      2.00000
     45      -2.9309      2.00000
     46      -2.8620      2.00000
     47      -2.8261      2.00000
     48      -2.7831      2.00000
     49      -2.6115      2.00000
     50      -2.4989      2.00000
     51      -2.4097      2.00000
     52      -2.3356      2.00000
     53      -2.3085      2.00000
     54      -2.1893      2.00000
     55      -1.6890      2.00000
     56      -1.4917      2.00000
     57      -1.3334      2.00000
     58      -1.2708      2.00000
     59      -1.1926      2.00000
     60      -1.0280      2.00000
     61      -0.7581      2.00000
     62      -0.7001      2.00000
     63      -0.6263      2.00000
     64      -0.5514      2.00000
     65      -0.5142      2.00000
     66      -0.4452      2.00000
     67      -0.4357      2.00000
     68      -0.4072      2.00000
     69      -0.3304      2.00000
     70      -0.3296      2.00000
     71      -0.2614      2.00000
     72      -0.1791      2.00000
     73       1.9991      2.00000
     74       2.0899      2.00000
     75       2.1830      2.00000
     76       2.2750      2.00000
     77       2.3013      2.00000
     78       2.3824      2.00000
     79       3.8078      0.00000
     80       4.0285      0.00000
     81       4.2442      0.00000
     82       4.2488      0.00000
     83       4.4870      0.00000
     84       4.7213      0.00000
     85       5.0729      0.00000
     86       5.2293      0.00000
     87       5.3302      0.00000
     88       5.3776      0.00000
     89       5.4271      0.00000
     90       5.4851      0.00000
     91       5.5449      0.00000
     92       5.6570      0.00000
     93       5.6877      0.00000
     94       5.7379      0.00000
     95       5.8217      0.00000
     96       5.9058      0.00000

 k-point    22 :       0.2778    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4783      2.00000
      2     -59.3723      2.00000
      3     -59.2815      2.00000
      4     -59.1995      2.00000
      5     -59.1892      2.00000
      6     -59.1005      2.00000
      7     -28.3595      2.00000
      8     -28.2861      2.00000
      9     -28.2571      2.00000
     10     -28.1838      2.00000
     11     -28.1658      2.00000
     12     -28.1487      2.00000
     13     -28.0922      2.00000
     14     -28.0777      2.00000
     15     -28.0736      2.00000
     16     -28.0458      2.00000
     17     -28.0075      2.00000
     18     -28.0003      2.00000
     19     -27.9824      2.00000
     20     -27.9543      2.00000
     21     -27.9122      2.00000
     22     -27.8702      2.00000
     23     -27.8623      2.00000
     24     -27.7743      2.00000
     25     -12.1189      2.00000
     26     -12.0054      2.00000
     27     -11.9182      2.00000
     28     -11.8322      2.00000
     29     -11.7553      2.00000
     30     -11.7508      2.00000
     31     -11.6907      2.00000
     32     -11.6245      2.00000
     33     -11.5372      2.00000
     34     -11.4411      2.00000
     35     -11.4231      2.00000
     36     -11.3218      2.00000
     37      -3.9294      2.00000
     38      -3.8605      2.00000
     39      -3.7737      2.00000
     40      -3.6775      2.00000
     41      -3.5255      2.00000
     42      -3.5237      2.00000
     43      -3.4463      2.00000
     44      -3.3578      2.00000
     45      -3.2535      2.00000
     46      -3.1635      2.00000
     47      -3.1101      2.00000
     48      -2.9123      2.00000
     49      -2.8556      2.00000
     50      -2.8055      2.00000
     51      -2.7770      2.00000
     52      -2.7023      2.00000
     53      -2.5822      2.00000
     54      -2.4182      2.00000
     55      -1.7902      2.00000
     56      -1.5829      2.00000
     57      -1.4491      2.00000
     58      -1.3432      2.00000
     59      -1.3283      2.00000
     60      -1.1757      2.00000
     61      -0.9945      2.00000
     62      -0.9167      2.00000
     63      -0.8442      2.00000
     64      -0.7654      2.00000
     65      -0.7188      2.00000
     66      -0.6519      2.00000
     67      -0.6482      2.00000
     68      -0.6031      2.00000
     69      -0.5331      2.00000
     70      -0.5270      2.00000
     71      -0.4603      2.00000
     72      -0.3557      2.00000
     73       1.9048      2.00000
     74       1.9979      2.00000
     75       2.0913      2.00000
     76       2.1831      2.00000
     77       2.2060      2.00000
     78       2.2905      2.00000
     79       4.0752      0.00000
     80       4.2792      0.00000
     81       4.4810      0.00000
     82       4.5288      0.00000
     83       4.7060      0.00000
     84       4.9452      0.00000
     85       5.2047      0.00000
     86       5.3796      0.00000
     87       5.4877      0.00000
     88       5.5166      0.00000
     89       5.5903      0.00000
     90       5.7220      0.00000
     91       5.8338      0.00000
     92       5.9299      0.00000
     93       6.0308      0.00000
     94       6.1126      0.00000
     95       6.1234      0.00000
     96       6.2267      0.00000

 k-point    23 :       0.3333    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4770      2.00000
      2     -59.3710      2.00000
      3     -59.2802      2.00000
      4     -59.1983      2.00000
      5     -59.1879      2.00000
      6     -59.0993      2.00000
      7     -28.3508      2.00000
      8     -28.3153      2.00000
      9     -28.2484      2.00000
     10     -28.2132      2.00000
     11     -28.1586      2.00000
     12     -28.1571      2.00000
     13     -28.1216      2.00000
     14     -28.0691      2.00000
     15     -28.0650      2.00000
     16     -28.0557      2.00000
     17     -28.0368      2.00000
     18     -28.0296      2.00000
     19     -27.9737      2.00000
     20     -27.9643      2.00000
     21     -27.9416      2.00000
     22     -27.8801      2.00000
     23     -27.8722      2.00000
     24     -27.7842      2.00000
     25     -11.8597      2.00000
     26     -11.7544      2.00000
     27     -11.6741      2.00000
     28     -11.6164      2.00000
     29     -11.5660      2.00000
     30     -11.5106      2.00000
     31     -11.5036      2.00000
     32     -11.4509      2.00000
     33     -11.3922      2.00000
     34     -11.3103      2.00000
     35     -11.2900      2.00000
     36     -11.2023      2.00000
     37      -4.3748      2.00000
     38      -4.2967      2.00000
     39      -4.2075      2.00000
     40      -4.1132      2.00000
     41      -4.0062      2.00000
     42      -3.9676      2.00000
     43      -3.7039      2.00000
     44      -3.6299      2.00000
     45      -3.5464      2.00000
     46      -3.4507      2.00000
     47      -3.2877      2.00000
     48      -3.2616      2.00000
     49      -3.0300      2.00000
     50      -2.8441      2.00000
     51      -2.6829      2.00000
     52      -2.5487      2.00000
     53      -2.5098      2.00000
     54      -2.2921      2.00000
     55      -1.7896      2.00000
     56      -1.6279      2.00000
     57      -1.5275      2.00000
     58      -1.4178      2.00000
     59      -1.3725      2.00000
     60      -1.2740      2.00000
     61      -1.1818      2.00000
     62      -1.0906      2.00000
     63      -1.0106      2.00000
     64      -0.9340      2.00000
     65      -0.8759      2.00000
     66      -0.8191      2.00000
     67      -0.8111      2.00000
     68      -0.7531      2.00000
     69      -0.6928      2.00000
     70      -0.6879      2.00000
     71      -0.6146      2.00000
     72      -0.5079      2.00000
     73       1.8653      2.00000
     74       1.9629      2.00000
     75       2.0562      2.00000
     76       2.1481      2.00000
     77       2.1678      2.00000
     78       2.2574      2.00000
     79       4.4413      0.00000
     80       4.6214      0.00000
     81       4.7906      0.00000
     82       4.9015      0.00000
     83       4.9773      0.00000
     84       5.1815      0.00000
     85       5.3401      0.00000
     86       5.4742      0.00000
     87       5.5788      0.00000
     88       5.6528      0.00000
     89       5.6859      0.00000
     90       5.8439      0.00000
     91       5.9167      0.00000
     92       6.0361      0.00000
     93       6.1361      0.00000
     94       6.1674      0.00000
     95       6.2303      0.00000
     96       6.4036      0.00000

 k-point    24 :       0.3889    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3702      2.00000
      3     -59.2794      2.00000
      4     -59.1974      2.00000
      5     -59.1871      2.00000
      6     -59.0985      2.00000
      7     -28.3452      2.00000
      8     -28.3342      2.00000
      9     -28.2427      2.00000
     10     -28.2321      2.00000
     11     -28.1650      2.00000
     12     -28.1514      2.00000
     13     -28.1405      2.00000
     14     -28.0634      2.00000
     15     -28.0622      2.00000
     16     -28.0593      2.00000
     17     -28.0556      2.00000
     18     -28.0486      2.00000
     19     -27.9707      2.00000
     20     -27.9680      2.00000
     21     -27.9605      2.00000
     22     -27.8866      2.00000
     23     -27.8787      2.00000
     24     -27.7907      2.00000
     25     -11.6713      2.00000
     26     -11.5750      2.00000
     27     -11.5181      2.00000
     28     -11.4753      2.00000
     29     -11.4297      2.00000
     30     -11.3844      2.00000
     31     -11.3349      2.00000
     32     -11.3284      2.00000
     33     -11.2700      2.00000
     34     -11.2138      2.00000
     35     -11.1974      2.00000
     36     -11.1207      2.00000
     37      -4.6999      2.00000
     38      -4.6133      2.00000
     39      -4.5253      2.00000
     40      -4.4302      2.00000
     41      -4.3315      2.00000
     42      -4.2850      2.00000
     43      -3.9625      2.00000
     44      -3.8790      2.00000
     45      -3.7938      2.00000
     46      -3.6939      2.00000
     47      -3.5701      2.00000
     48      -3.5240      2.00000
     49      -2.8578      2.00000
     50      -2.7014      2.00000
     51      -2.5681      2.00000
     52      -2.4166      2.00000
     53      -2.3980      2.00000
     54      -2.2071      2.00000
     55      -1.7604      2.00000
     56      -1.6674      2.00000
     57      -1.5661      2.00000
     58      -1.4660      2.00000
     59      -1.3827      2.00000
     60      -1.3281      2.00000
     61      -1.3047      2.00000
     62      -1.2067      2.00000
     63      -1.1074      2.00000
     64      -1.0506      2.00000
     65      -0.9619      2.00000
     66      -0.9339      2.00000
     67      -0.9138      2.00000
     68      -0.8444      2.00000
     69      -0.7921      2.00000
     70      -0.7903      2.00000
     71      -0.7058      2.00000
     72      -0.6194      2.00000
     73       1.8688      2.00000
     74       1.9721      2.00000
     75       2.0657      2.00000
     76       2.1587      2.00000
     77       2.1804      2.00000
     78       2.2752      2.00000
     79       4.7463      0.00000
     80       4.8935      0.00000
     81       5.0232      0.00000
     82       5.1729      0.00000
     83       5.2314      0.00000
     84       5.3394      0.00000
     85       5.4735      0.00000
     86       5.5416      0.00000
     87       5.6315      0.00000
     88       5.7273      0.00000
     89       5.7859      0.00000
     90       5.8806      0.00000
     91       5.9059      0.00000
     92       6.0352      0.00000
     93       6.1444      0.00000
     94       6.1715      0.00000
     95       6.2497      0.00000
     96       6.2806      0.00000

 k-point    25 :       0.4444    0.1111   -0.0000
  band No.  band energies     occupation 
      1     -59.4759      2.00000
      2     -59.3699      2.00000
      3     -59.2791      2.00000
      4     -59.1972      2.00000
      5     -59.1868      2.00000
      6     -59.0982      2.00000
      7     -28.3432      2.00000
      8     -28.3408      2.00000
      9     -28.2408      2.00000
     10     -28.2388      2.00000
     11     -28.1672      2.00000
     12     -28.1494      2.00000
     13     -28.1471      2.00000
     14     -28.0644      2.00000
     15     -28.0622      2.00000
     16     -28.0615      2.00000
     17     -28.0573      2.00000
     18     -28.0552      2.00000
     19     -27.9730      2.00000
     20     -27.9671      2.00000
     21     -27.9661      2.00000
     22     -27.8888      2.00000
     23     -27.8809      2.00000
     24     -27.7929      2.00000
     25     -11.6006      2.00000
     26     -11.5094      2.00000
     27     -11.4701      2.00000
     28     -11.4204      2.00000
     29     -11.3887      2.00000
     30     -11.3285      2.00000
     31     -11.2952      2.00000
     32     -11.2645      2.00000
     33     -11.2266      2.00000
     34     -11.1745      2.00000
     35     -11.1641      2.00000
     36     -11.0913      2.00000
     37      -4.8147      2.00000
     38      -4.7269      2.00000
     39      -4.6390      2.00000
     40      -4.5437      2.00000
     41      -4.4465      2.00000
     42      -4.3986      2.00000
     43      -4.0568      2.00000
     44      -3.9705      2.00000
     45      -3.8843      2.00000
     46      -3.7836      2.00000
     47      -3.6682      2.00000
     48      -3.6179      2.00000
     49      -2.7846      2.00000
     50      -2.6411      2.00000
     51      -2.5212      2.00000
     52      -2.3840      2.00000
     53      -2.3468      2.00000
     54      -2.1811      2.00000
     55      -1.7471      2.00000
     56      -1.6795      2.00000
     57      -1.5786      2.00000
     58      -1.4798      2.00000
     59      -1.3849      2.00000
     60      -1.3504      2.00000
     61      -1.3428      2.00000
     62      -1.2502      2.00000
     63      -1.1336      2.00000
     64      -1.0970      2.00000
     65      -0.9951      2.00000
     66      -0.9645      2.00000
     67      -0.9489      2.00000
     68      -0.8824      2.00000
     69      -0.8237      2.00000
     70      -0.8223      2.00000
     71      -0.7321      2.00000
     72      -0.6648      2.00000
     73       1.8787      2.00000
     74       1.9831      2.00000
     75       2.0768      2.00000
     76       2.1704      2.00000
     77       2.1948      2.00000
     78       2.2905      2.00000
     79       4.8338      0.00000
     80       4.9632      0.00000
     81       5.0841      0.00000
     82       5.2371      0.00000
     83       5.3549      0.00000
     84       5.4221      0.00000
     85       5.5407      0.00000
     86       5.5875      0.00000
     87       5.6618      0.00000
     88       5.7680      0.00000
     89       5.8611      0.00000
     90       5.8699      0.00000
     91       5.9537      0.00000
     92       6.0806      0.00000
     93       6.1639      0.00000
     94       6.2014      0.00000
     95       6.2586      0.00000
     96       6.3318      0.00000

 k-point    26 :       0.1667    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4799      2.00000
      2     -59.3740      2.00000
      3     -59.2832      2.00000
      4     -59.2012      2.00000
      5     -59.1909      2.00000
      6     -59.1022      2.00000
      7     -28.3711      2.00000
      8     -28.2688      2.00000
      9     -28.2427      2.00000
     10     -28.1775      2.00000
     11     -28.1402      2.00000
     12     -28.1388      2.00000
     13     -28.0893      2.00000
     14     -28.0854      2.00000
     15     -28.0487      2.00000
     16     -28.0359      2.00000
     17     -27.9941      2.00000
     18     -27.9641      2.00000
     19     -27.9567      2.00000
     20     -27.9445      2.00000
     21     -27.8687      2.00000
     22     -27.8604      2.00000
     23     -27.8524      2.00000
     24     -27.7645      2.00000
     25     -12.4308      2.00000
     26     -12.3107      2.00000
     27     -12.2197      2.00000
     28     -12.1254      2.00000
     29     -12.0530      2.00000
     30     -11.9902      2.00000
     31     -11.9309      2.00000
     32     -11.8038      2.00000
     33     -11.7053      2.00000
     34     -11.6023      2.00000
     35     -11.5886      2.00000
     36     -11.4730      2.00000
     37      -3.9504      2.00000
     38      -3.7444      2.00000
     39      -3.5141      2.00000
     40      -3.2292      2.00000
     41      -3.1515      2.00000
     42      -3.0867      2.00000
     43      -2.9980      2.00000
     44      -2.9183      2.00000
     45      -2.8470      2.00000
     46      -2.7960      2.00000
     47      -2.7430      2.00000
     48      -2.6778      2.00000
     49      -2.5875      2.00000
     50      -2.3779      2.00000
     51      -2.3003      2.00000
     52      -2.1976      2.00000
     53      -2.1896      2.00000
     54      -2.0684      2.00000
     55      -1.7626      2.00000
     56      -1.5879      2.00000
     57      -1.4484      2.00000
     58      -1.3890      2.00000
     59      -1.3100      2.00000
     60      -1.1468      2.00000
     61      -0.8230      2.00000
     62      -0.7349      2.00000
     63      -0.6922      2.00000
     64      -0.6391      2.00000
     65      -0.5441      2.00000
     66      -0.5295      2.00000
     67      -0.4649      2.00000
     68      -0.4255      2.00000
     69      -0.3975      2.00000
     70      -0.3898      2.00000
     71      -0.3130      2.00000
     72      -0.1606      2.00000
     73       2.1063      2.00000
     74       2.1978      2.00000
     75       2.2901      2.00000
     76       2.3825      2.00000
     77       2.4116      2.00000
     78       2.4913      2.00000
     79       3.6718      0.00000
     80       3.9021      0.00000
     81       4.1248      0.00000
     82       4.1372      0.00000
     83       4.3895      0.00000
     84       4.6315      0.00000
     85       5.0418      0.00000
     86       5.1901      0.00000
     87       5.2923      0.00000
     88       5.3454      0.00000
     89       5.3912      0.00000
     90       5.4670      0.00000
     91       5.5023      0.00000
     92       5.6657      0.00000
     93       5.6794      0.00000
     94       5.7549      0.00000
     95       5.8332      0.00000
     96       5.9245      0.00000

 k-point    27 :       0.2222    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4785      2.00000
      2     -59.3725      2.00000
      3     -59.2817      2.00000
      4     -59.1997      2.00000
      5     -59.1894      2.00000
      6     -59.1007      2.00000
      7     -28.3609      2.00000
      8     -28.2733      2.00000
      9     -28.2585      2.00000
     10     -28.1710      2.00000
     11     -28.1672      2.00000
     12     -28.1551      2.00000
     13     -28.0795      2.00000
     14     -28.0791      2.00000
     15     -28.0751      2.00000
     16     -28.0523      2.00000
     17     -27.9948      2.00000
     18     -27.9875      2.00000
     19     -27.9838      2.00000
     20     -27.9608      2.00000
     21     -27.8995      2.00000
     22     -27.8767      2.00000
     23     -27.8688      2.00000
     24     -27.7808      2.00000
     25     -12.1619      2.00000
     26     -12.0471      2.00000
     27     -11.9592      2.00000
     28     -11.8713      2.00000
     29     -11.7918      2.00000
     30     -11.7833      2.00000
     31     -11.7250      2.00000
     32     -11.6483      2.00000
     33     -11.5587      2.00000
     34     -11.4614      2.00000
     35     -11.4442      2.00000
     36     -11.3404      2.00000
     37      -3.7821      2.00000
     38      -3.6235      2.00000
     39      -3.5702      2.00000
     40      -3.4592      2.00000
     41      -3.3661      2.00000
     42      -3.3227      2.00000
     43      -3.2673      2.00000
     44      -3.2530      2.00000
     45      -3.1598      2.00000
     46      -3.0600      2.00000
     47      -2.9997      2.00000
     48      -2.8491      2.00000
     49      -2.7750      2.00000
     50      -2.6638      2.00000
     51      -2.6466      2.00000
     52      -2.6396      2.00000
     53      -2.5335      2.00000
     54      -2.4222      2.00000
     55      -1.9560      2.00000
     56      -1.7726      2.00000
     57      -1.6432      2.00000
     58      -1.5574      2.00000
     59      -1.5242      2.00000
     60      -1.3756      2.00000
     61      -1.1906      2.00000
     62      -1.0943      2.00000
     63      -1.0018      2.00000
     64      -0.9090      2.00000
     65      -0.8970      2.00000
     66      -0.8281      2.00000
     67      -0.7610      2.00000
     68      -0.7377      2.00000
     69      -0.6180      2.00000
     70      -0.5949      2.00000
     71      -0.5061      2.00000
     72      -0.3433      2.00000
     73       2.0925      2.00000
     74       2.1901      2.00000
     75       2.2827      2.00000
     76       2.3759      2.00000
     77       2.4014      2.00000
     78       2.4875      2.00000
     79       3.8088      0.00000
     80       4.0323      0.00000
     81       4.2677      0.00000
     82       4.3025      0.00000
     83       4.5333      0.00000
     84       4.8063      0.00000
     85       5.1321      0.00000
     86       5.2950      0.00000
     87       5.3886      0.00000
     88       5.4366      0.00000
     89       5.4830      0.00000
     90       5.6036      0.00000
     91       5.8886      0.00000
     92       6.0296      0.00000
     93       6.1188      0.00000
     94       6.1371      0.00000
     95       6.2053      0.00000
     96       6.2715      0.00000

 k-point    28 :       0.2778    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4772      2.00000
      2     -59.3712      2.00000
      3     -59.2804      2.00000
      4     -59.1984      2.00000
      5     -59.1881      2.00000
      6     -59.0994      2.00000
      7     -28.3519      2.00000
      8     -28.2994      2.00000
      9     -28.2495      2.00000
     10     -28.1972      2.00000
     11     -28.1700      2.00000
     12     -28.1581      2.00000
     13     -28.1056      2.00000
     14     -28.0701      2.00000
     15     -28.0672      2.00000
     16     -28.0660      2.00000
     17     -28.0208      2.00000
     18     -28.0136      2.00000
     19     -27.9758      2.00000
     20     -27.9748      2.00000
     21     -27.9256      2.00000
     22     -27.8916      2.00000
     23     -27.8837      2.00000
     24     -27.7957      2.00000
     25     -11.9001      2.00000
     26     -11.7927      2.00000
     27     -11.7105      2.00000
     28     -11.6452      2.00000
     29     -11.5964      2.00000
     30     -11.5408      2.00000
     31     -11.5322      2.00000
     32     -11.4766      2.00000
     33     -11.4127      2.00000
     34     -11.3268      2.00000
     35     -11.3072      2.00000
     36     -11.2165      2.00000
     37      -4.0744      2.00000
     38      -4.0143      2.00000
     39      -3.9210      2.00000
     40      -3.8288      2.00000
     41      -3.7123      2.00000
     42      -3.6880      2.00000
     43      -3.5177      2.00000
     44      -3.4509      2.00000
     45      -3.3654      2.00000
     46      -3.2813      2.00000
     47      -3.1211      2.00000
     48      -3.0767      2.00000
     49      -3.0251      2.00000
     50      -2.8528      2.00000
     51      -2.7057      2.00000
     52      -2.5987      2.00000
     53      -2.5537      2.00000
     54      -2.3587      2.00000
     55      -2.0115      2.00000
     56      -1.8645      2.00000
     57      -1.7666      2.00000
     58      -1.6633      2.00000
     59      -1.6456      2.00000
     60      -1.5290      2.00000
     61      -1.5083      2.00000
     62      -1.4010      2.00000
     63      -1.3047      2.00000
     64      -1.1973      2.00000
     65      -1.1368      2.00000
     66      -1.0813      2.00000
     67      -1.0567      2.00000
     68      -0.9160      2.00000
     69      -0.7972      2.00000
     70      -0.7619      2.00000
     71      -0.6840      2.00000
     72      -0.5231      2.00000
     73       2.1085      2.00000
     74       2.2027      2.00000
     75       2.2961      2.00000
     76       2.3878      2.00000
     77       2.4081      2.00000
     78       2.4942      2.00000
     79       4.1438      0.00000
     80       4.3430      0.00000
     81       4.5483      0.00000
     82       4.6476      0.00000
     83       4.7899      0.00000
     84       5.0520      0.00000
     85       5.2097      0.00000
     86       5.3326      0.00000
     87       5.4342      0.00000
     88       5.5016      0.00000
     89       5.5310      0.00000
     90       5.6781      0.00000
     91       6.1491      0.00000
     92       6.2777      0.00000
     93       6.3551      0.00000
     94       6.4460      0.00000
     95       6.4980      0.00000
     96       6.5600      0.00000

 k-point    29 :       0.3333    0.1667   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3702      2.00000
      3     -59.2794      2.00000
      4     -59.1975      2.00000
      5     -59.1871      2.00000
      6     -59.0985      2.00000
      7     -28.3452      2.00000
      8     -28.3183      2.00000
      9     -28.2428      2.00000
     10     -28.2162      2.00000
     11     -28.1814      2.00000
     12     -28.1514      2.00000
     13     -28.1246      2.00000
     14     -28.0786      2.00000
     15     -28.0635      2.00000
     16     -28.0593      2.00000
     17     -28.0398      2.00000
     18     -28.0326      2.00000
     19     -27.9871      2.00000
     20     -27.9680      2.00000
     21     -27.9446      2.00000
     22     -27.9029      2.00000
     23     -27.8951      2.00000
     24     -27.8071      2.00000
     25     -11.6845      2.00000
     26     -11.5860      2.00000
     27     -11.5253      2.00000
     28     -11.4827      2.00000
     29     -11.4329      2.00000
     30     -11.3913      2.00000
     31     -11.3384      2.00000
     32     -11.3373      2.00000
     33     -11.2732      2.00000
     34     -11.2146      2.00000
     35     -11.1984      2.00000
     36     -11.1199      2.00000
     37      -4.4200      2.00000
     38      -4.3417      2.00000
     39      -4.2525      2.00000
     40      -4.1589      2.00000
     41      -4.0557      2.00000
     42      -4.0162      2.00000
     43      -3.7884      2.00000
     44      -3.7173      2.00000
     45      -3.6354      2.00000
     46      -3.5381      2.00000
     47      -3.4037      2.00000
     48      -3.3746      2.00000
     49      -2.8847      2.00000
     50      -2.7290      2.00000
     51      -2.5971      2.00000
     52      -2.4503      2.00000
     53      -2.4119      2.00000
     54      -2.2545      2.00000
     55      -2.0287      2.00000
     56      -1.9388      2.00000
     57      -1.8449      2.00000
     58      -1.7531      2.00000
     59      -1.7306      2.00000
     60      -1.6911      2.00000
     61      -1.6341      2.00000
     62      -1.6010      2.00000
     63      -1.4961      2.00000
     64      -1.3858      2.00000
     65      -1.3512      2.00000
     66      -1.2507      2.00000
     67      -1.2105      2.00000
     68      -1.0475      2.00000
     69      -0.9321      2.00000
     70      -0.8830      2.00000
     71      -0.8243      2.00000
     72      -0.6745      2.00000
     73       2.1487      2.00000
     74       2.2509      2.00000
     75       2.3443      2.00000
     76       2.4365      2.00000
     77       2.4547      2.00000
     78       2.5492      2.00000
     79       4.5796      0.00000
     80       4.7409      0.00000
     81       4.8943      0.00000
     82       5.0586      0.00000
     83       5.0908      0.00000
     84       5.1575      0.00000
     85       5.3134      0.00000
     86       5.4234      0.00000
     87       5.4756      0.00000
     88       5.5391      0.00000
     89       5.5650      0.00000
     90       5.7300      0.00000
     91       6.0099      0.00000
     92       6.1574      0.00000
     93       6.2890      0.00000
     94       6.4278      0.00000
     95       6.5173      0.00000
     96       6.5994      0.00000

 k-point    30 :       0.3889    0.1667    0.0000
  band No.  band energies     occupation 
      1     -59.4757      2.00000
      2     -59.3697      2.00000
      3     -59.2789      2.00000
      4     -59.1969      2.00000
      5     -59.1866      2.00000
      6     -59.0980      2.00000
      7     -28.3416      2.00000
      8     -28.3283      2.00000
      9     -28.2392      2.00000
     10     -28.2262      2.00000
     11     -28.1874      2.00000
     12     -28.1478      2.00000
     13     -28.1346      2.00000
     14     -28.0847      2.00000
     15     -28.0599      2.00000
     16     -28.0557      2.00000
     17     -28.0497      2.00000
     18     -28.0426      2.00000
     19     -27.9932      2.00000
     20     -27.9645      2.00000
     21     -27.9546      2.00000
     22     -27.9089      2.00000
     23     -27.9012      2.00000
     24     -27.8132      2.00000
     25     -11.5586      2.00000
     26     -11.4688      2.00000
     27     -11.4385      2.00000
     28     -11.3861      2.00000
     29     -11.3560      2.00000
     30     -11.2932      2.00000
     31     -11.2632      2.00000
     32     -11.2238      2.00000
     33     -11.1962      2.00000
     34     -11.1413      2.00000
     35     -11.1377      2.00000
     36     -11.0660      2.00000
     37      -4.6124      2.00000
     38      -4.5265      2.00000
     39      -4.4384      2.00000
     40      -4.3439      2.00000
     41      -4.2441      2.00000
     42      -4.1991      2.00000
     43      -3.9545      2.00000
     44      -3.8784      2.00000
     45      -3.7935      2.00000
     46      -3.6947      2.00000
     47      -3.5792      2.00000
     48      -3.5383      2.00000
     49      -2.7643      2.00000
     50      -2.6255      2.00000
     51      -2.5104      2.00000
     52      -2.3814      2.00000
     53      -2.3162      2.00000
     54      -2.1908      2.00000
     55      -2.0588      2.00000
     56      -1.9797      2.00000
     57      -1.9119      2.00000
     58      -1.8415      2.00000
     59      -1.7815      2.00000
     60      -1.7319      2.00000
     61      -1.7101      2.00000
     62      -1.6577      2.00000
     63      -1.5689      2.00000
     64      -1.4688      2.00000
     65      -1.4572      2.00000
     66      -1.3364      2.00000
     67      -1.2845      2.00000
     68      -1.1167      2.00000
     69      -1.0051      2.00000
     70      -0.9466      2.00000
     71      -0.9002      2.00000
     72      -0.7680      2.00000
     73       2.1880      2.00000
     74       2.2984      2.00000
     75       2.3929      2.00000
     76       2.4872      2.00000
     77       2.5066      2.00000
     78       2.6099      2.00000
     79       4.8927      0.00000
     80       5.0310      0.00000
     81       5.1329      0.00000
     82       5.2108      0.00000
     83       5.2695      0.00000
     84       5.3770      0.00000
     85       5.4864      0.00000
     86       5.4981      0.00000
     87       5.5566      0.00000
     88       5.5791      0.00000
     89       5.6256      0.00000
     90       5.7941      0.00000
     91       5.9966      0.00000
     92       6.0967      0.00000
     93       6.1906      0.00000
     94       6.2700      0.00000
     95       6.3345      0.00000
     96       6.4254      0.00000

 k-point    31 :       0.2222    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4772      2.00000
      2     -59.3712      2.00000
      3     -59.2804      2.00000
      4     -59.1985      2.00000
      5     -59.1881      2.00000
      6     -59.0995      2.00000
      7     -28.3523      2.00000
      8     -28.2923      2.00000
      9     -28.2499      2.00000
     10     -28.1901      2.00000
     11     -28.1755      2.00000
     12     -28.1585      2.00000
     13     -28.0985      2.00000
     14     -28.0727      2.00000
     15     -28.0705      2.00000
     16     -28.0664      2.00000
     17     -28.0137      2.00000
     18     -28.0065      2.00000
     19     -27.9813      2.00000
     20     -27.9751      2.00000
     21     -27.9185      2.00000
     22     -27.8971      2.00000
     23     -27.8892      2.00000
     24     -27.8012      2.00000
     25     -11.9143      2.00000
     26     -11.8062      2.00000
     27     -11.7234      2.00000
     28     -11.6557      2.00000
     29     -11.6068      2.00000
     30     -11.5539      2.00000
     31     -11.5400      2.00000
     32     -11.4856      2.00000
     33     -11.4196      2.00000
     34     -11.3325      2.00000
     35     -11.3132      2.00000
     36     -11.2214      2.00000
     37      -3.9285      2.00000
     38      -3.8740      2.00000
     39      -3.7826      2.00000
     40      -3.6896      2.00000
     41      -3.5680      2.00000
     42      -3.5563      2.00000
     43      -3.4404      2.00000
     44      -3.3622      2.00000
     45      -3.2753      2.00000
     46      -3.2190      2.00000
     47      -3.1061      2.00000
     48      -2.9759      2.00000
     49      -2.9719      2.00000
     50      -2.8383      2.00000
     51      -2.7168      2.00000
     52      -2.6282      2.00000
     53      -2.5854      2.00000
     54      -2.4275      2.00000
     55      -2.0946      2.00000
     56      -1.9639      2.00000
     57      -1.8754      2.00000
     58      -1.7766      2.00000
     59      -1.7751      2.00000
     60      -1.6747      2.00000
     61      -1.6475      2.00000
     62      -1.5755      2.00000
     63      -1.4861      2.00000
     64      -1.3873      2.00000
     65      -1.3251      2.00000
     66      -1.2567      2.00000
     67      -1.0711      2.00000
     68      -0.9072      2.00000
     69      -0.7879      2.00000
     70      -0.7437      2.00000
     71      -0.6705      2.00000
     72      -0.5101      2.00000
     73       2.2085      2.00000
     74       2.3032      2.00000
     75       2.3964      2.00000
     76       2.4886      2.00000
     77       2.5087      2.00000
     78       2.5943      2.00000
     79       3.9992      0.00000
     80       4.2085      0.00000
     81       4.4308      0.00000
     82       4.5267      0.00000
     83       4.6933      0.00000
     84       4.9803      0.00000
     85       5.1320      0.00000
     86       5.2566      0.00000
     87       5.3632      0.00000
     88       5.4301      0.00000
     89       5.4581      0.00000
     90       5.5952      0.00000
     91       6.3235      0.00000
     92       6.3902      0.00000
     93       6.4735      0.00000
     94       6.5515      0.00000
     95       6.6003      0.00000
     96       6.6121      0.00000

 k-point    32 :       0.2778    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4762      2.00000
      2     -59.3702      2.00000
      3     -59.2794      2.00000
      4     -59.1975      2.00000
      5     -59.1871      2.00000
      6     -59.0985      2.00000
      7     -28.3452      2.00000
      8     -28.3054      2.00000
      9     -28.2427      2.00000
     10     -28.2033      2.00000
     11     -28.1944      2.00000
     12     -28.1514      2.00000
     13     -28.1117      2.00000
     14     -28.0917      2.00000
     15     -28.0634      2.00000
     16     -28.0593      2.00000
     17     -28.0269      2.00000
     18     -28.0197      2.00000
     19     -28.0002      2.00000
     20     -27.9680      2.00000
     21     -27.9317      2.00000
     22     -27.9159      2.00000
     23     -27.9082      2.00000
     24     -27.8202      2.00000
     25     -11.6928      2.00000
     26     -11.5931      2.00000
     27     -11.5301      2.00000
     28     -11.4876      2.00000
     29     -11.4352      2.00000
     30     -11.3956      2.00000
     31     -11.3448      2.00000
     32     -11.3388      2.00000
     33     -11.2753      2.00000
     34     -11.2151      2.00000
     35     -11.1991      2.00000
     36     -11.1193      2.00000
     37      -4.1670      2.00000
     38      -4.1072      2.00000
     39      -4.0152      2.00000
     40      -3.9231      2.00000
     41      -3.8150      2.00000
     42      -3.7893      2.00000
     43      -3.6366      2.00000
     44      -3.5771      2.00000
     45      -3.5028      2.00000
     46      -3.4081      2.00000
     47      -3.2615      2.00000
     48      -3.2598      2.00000
     49      -2.9225      2.00000
     50      -2.7737      2.00000
     51      -2.6537      2.00000
     52      -2.5429      2.00000
     53      -2.4402      2.00000
     54      -2.4109      2.00000
     55      -2.1708      2.00000
     56      -2.1237      2.00000
     57      -2.0505      2.00000
     58      -2.0146      2.00000
     59      -1.9608      2.00000
     60      -1.9281      2.00000
     61      -1.9195      2.00000
     62      -1.8622      2.00000
     63      -1.8243      2.00000
     64      -1.7483      2.00000
     65      -1.7288      2.00000
     66      -1.6411      2.00000
     67      -1.1956      2.00000
     68      -1.0408      2.00000
     69      -0.9275      2.00000
     70      -0.8632      2.00000
     71      -0.8171      2.00000
     72      -0.6668      2.00000
     73       2.3433      2.00000
     74       2.4367      2.00000
     75       2.5299      2.00000
     76       2.6213      2.00000
     77       2.6381      2.00000
     78       2.7240      2.00000
     79       4.3619      0.00000
     80       4.5293      0.00000
     81       4.6951      0.00000
     82       4.8861      0.00000
     83       4.8910      0.00000
     84       5.0002      0.00000
     85       5.1612      0.00000
     86       5.2254      0.00000
     87       5.3203      0.00000
     88       5.3731      0.00000
     89       5.4412      0.00000
     90       5.5939      0.00000
     91       6.3415      0.00000
     92       6.4646      0.00000
     93       6.5389      0.00000
     94       6.6384      0.00000
     95       6.6797      0.00000
     96       6.7665      0.00000

 k-point    33 :       0.3333    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4755      2.00000
      2     -59.3696      2.00000
      3     -59.2788      2.00000
      4     -59.1968      2.00000
      5     -59.1865      2.00000
      6     -59.0978      2.00000
      7     -28.3406      2.00000
      8     -28.3129      2.00000
      9     -28.2381      2.00000
     10     -28.2108      2.00000
     11     -28.2079      2.00000
     12     -28.1468      2.00000
     13     -28.1191      2.00000
     14     -28.1052      2.00000
     15     -28.0589      2.00000
     16     -28.0547      2.00000
     17     -28.0343      2.00000
     18     -28.0272      2.00000
     19     -28.0137      2.00000
     20     -27.9634      2.00000
     21     -27.9391      2.00000
     22     -27.9294      2.00000
     23     -27.9217      2.00000
     24     -27.8337      2.00000
     25     -11.5344      2.00000
     26     -11.4450      2.00000
     27     -11.4188      2.00000
     28     -11.3660      2.00000
     29     -11.3344      2.00000
     30     -11.2726      2.00000
     31     -11.2421      2.00000
     32     -11.1995      2.00000
     33     -11.1772      2.00000
     34     -11.1205      2.00000
     35     -11.1192      2.00000
     36     -11.0491      2.00000
     37      -4.3414      2.00000
     38      -4.2640      2.00000
     39      -4.1759      2.00000
     40      -4.0830      2.00000
     41      -3.9779      2.00000
     42      -3.9432      2.00000
     43      -3.8144      2.00000
     44      -3.7586      2.00000
     45      -3.6738      2.00000
     46      -3.5776      2.00000
     47      -3.4608      2.00000
     48      -3.4366      2.00000
     49      -2.8054      2.00000
     50      -2.6827      2.00000
     51      -2.5914      2.00000
     52      -2.5093      2.00000
     53      -2.3942      2.00000
     54      -2.3802      2.00000
     55      -2.3327      2.00000
     56      -2.2907      2.00000
     57      -2.2264      2.00000
     58      -2.1701      2.00000
     59      -2.1154      2.00000
     60      -2.0538      2.00000
     61      -1.9985      2.00000
     62      -1.9831      2.00000
     63      -1.9739      2.00000
     64      -1.9399      2.00000
     65      -1.8756      2.00000
     66      -1.8098      2.00000
     67      -1.2732      2.00000
     68      -1.1256      2.00000
     69      -1.0216      2.00000
     70      -0.9398      2.00000
     71      -0.9197      2.00000
     72      -0.7843      2.00000
     73       2.4639      2.00000
     74       2.5700      2.00000
     75       2.6635      2.00000
     76       2.7564      2.00000
     77       2.7738      2.00000
     78       2.8723      2.00000
     79       4.7386      0.00000
     80       4.8327      0.00000
     81       4.9220      0.00000
     82       4.9637      0.00000
     83       5.0426      0.00000
     84       5.1752      0.00000
     85       5.3064      0.00000
     86       5.3104      0.00000
     87       5.3178      0.00000
     88       5.3959      0.00000
     89       5.4758      0.00000
     90       5.6140      0.00000
     91       6.0587      0.00000
     92       6.1501      0.00000
     93       6.2703      0.00000
     94       6.3796      0.00000
     95       6.4447      0.00000
     96       6.4797      0.00000

 k-point    34 :       0.3889    0.2222   -0.0000
  band No.  band energies     occupation 
      1     -59.4753      2.00000
      2     -59.3693      2.00000
      3     -59.2785      2.00000
      4     -59.1966      2.00000
      5     -59.1862      2.00000
      6     -59.0976      2.00000
      7     -28.3390      2.00000
      8     -28.3152      2.00000
      9     -28.2365      2.00000
     10     -28.2131      2.00000
     11     -28.2128      2.00000
     12     -28.1452      2.00000
     13     -28.1215      2.00000
     14     -28.1102      2.00000
     15     -28.0573      2.00000
     16     -28.0531      2.00000
     17     -28.0366      2.00000
     18     -28.0295      2.00000
     19     -28.0187      2.00000
     20     -27.9618      2.00000
     21     -27.9415      2.00000
     22     -27.9344      2.00000
     23     -27.9267      2.00000
     24     -27.8386      2.00000
     25     -11.4750      2.00000
     26     -11.3956      2.00000
     27     -11.3775      2.00000
     28     -11.3345      2.00000
     29     -11.2859      2.00000
     30     -11.2395      2.00000
     31     -11.1945      2.00000
     32     -11.1473      2.00000
     33     -11.1472      2.00000
     34     -11.0923      2.00000
     35     -11.0826      2.00000
     36     -11.0223      2.00000
     37      -4.4050      2.00000
     38      -4.3203      2.00000
     39      -4.2332      2.00000
     40      -4.1398      2.00000
     41      -4.0354      2.00000
     42      -3.9968      2.00000
     43      -3.8815      2.00000
     44      -3.8237      2.00000
     45      -3.7365      2.00000
     46      -3.6400      2.00000
     47      -3.5317      2.00000
     48      -3.5012      2.00000
     49      -2.7795      2.00000
     50      -2.6308      2.00000
     51      -2.5739      2.00000
     52      -2.5154      2.00000
     53      -2.4776      2.00000
     54      -2.3930      2.00000
     55      -2.3336      2.00000
     56      -2.3112      2.00000
     57      -2.3106      2.00000
     58      -2.2209      2.00000
     59      -2.1954      2.00000
     60      -2.0768      2.00000
     61      -2.0442      2.00000
     62      -2.0226      2.00000
     63      -1.9962      2.00000
     64      -1.9722      2.00000
     65      -1.8948      2.00000
     66      -1.8386      2.00000
     67      -1.3003      2.00000
     68      -1.1536      2.00000
     69      -1.0553      2.00000
     70      -0.9661      2.00000
     71      -0.9558      2.00000
     72      -0.8301      2.00000
     73       2.5176      2.00000
     74       2.6292      2.00000
     75       2.7241      2.00000
     76       2.8186      2.00000
     77       2.8374      2.00000
     78       2.9429      2.00000
     79       4.7783      0.00000
     80       4.8879      0.00000
     81       4.9642      0.00000
     82       5.0658      0.00000
     83       5.2784      0.00000
     84       5.2903      0.00000
     85       5.2972      0.00000
     86       5.3562      0.00000
     87       5.4492      0.00000
     88       5.5660      0.00000
     89       5.5666      0.00000
     90       5.6351      0.00000
     91       5.8452      0.00000
     92       5.9043      0.00000
     93       6.0594      0.00000
     94       6.1527      0.00000
     95       6.2804      0.00000
     96       6.3159      0.00000

 k-point    35 :       0.2778    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4755      2.00000
      2     -59.3695      2.00000
      3     -59.2787      2.00000
      4     -59.1967      2.00000
      5     -59.1864      2.00000
      6     -59.0978      2.00000
      7     -28.3403      2.00000
      8     -28.3047      2.00000
      9     -28.2378      2.00000
     10     -28.2178      2.00000
     11     -28.2026      2.00000
     12     -28.1464      2.00000
     13     -28.1151      2.00000
     14     -28.1110      2.00000
     15     -28.0585      2.00000
     16     -28.0543      2.00000
     17     -28.0262      2.00000
     18     -28.0236      2.00000
     19     -28.0190      2.00000
     20     -27.9631      2.00000
     21     -27.9393      2.00000
     22     -27.9316      2.00000
     23     -27.9310      2.00000
     24     -27.8436      2.00000
     25     -11.5266      2.00000
     26     -11.4372      2.00000
     27     -11.4121      2.00000
     28     -11.3592      2.00000
     29     -11.3271      2.00000
     30     -11.2657      2.00000
     31     -11.2348      2.00000
     32     -11.1914      2.00000
     33     -11.1707      2.00000
     34     -11.1146      2.00000
     35     -11.1115      2.00000
     36     -11.0431      2.00000
     37      -4.1810      2.00000
     38      -4.1176      2.00000
     39      -4.0304      2.00000
     40      -3.9375      2.00000
     41      -3.8275      2.00000
     42      -3.8064      2.00000
     43      -3.7348      2.00000
     44      -3.6954      2.00000
     45      -3.6118      2.00000
     46      -3.5154      2.00000
     47      -3.3992      2.00000
     48      -3.3891      2.00000
     49      -2.8771      2.00000
     50      -2.7924      2.00000
     51      -2.6882      2.00000
     52      -2.6637      2.00000
     53      -2.5585      2.00000
     54      -2.5268      2.00000
     55      -2.4165      2.00000
     56      -2.4055      2.00000
     57      -2.3602      2.00000
     58      -2.2980      2.00000
     59      -2.2253      2.00000
     60      -2.1668      2.00000
     61      -2.1341      2.00000
     62      -2.1205      2.00000
     63      -2.0973      2.00000
     64      -2.0269      2.00000
     65      -1.9884      2.00000
     66      -1.9536      2.00000
     67      -1.2615      2.00000
     68      -1.1267      2.00000
     69      -1.0242      2.00000
     70      -0.9362      2.00000
     71      -0.9244      2.00000
     72      -0.7896      2.00000
     73       2.5894      2.00000
     74       2.6888      2.00000
     75       2.7811      2.00000
     76       2.8731      2.00000
     77       2.8899      2.00000
     78       2.9797      2.00000
     79       4.6543      0.00000
     80       4.7114      0.00000
     81       4.8243      0.00000
     82       4.8473      0.00000
     83       4.9388      0.00000
     84       5.0663      0.00000
     85       5.1796      0.00000
     86       5.1998      0.00000
     87       5.2298      0.00000
     88       5.2772      0.00000
     89       5.3557      0.00000
     90       5.5090      0.00000
     91       6.1081      0.00000
     92       6.2648      0.00000
     93       6.3788      0.00000
     94       6.4359      0.00000
     95       6.4700      0.00000
     96       6.5375      0.00000

 k-point    36 :       0.3333    0.2778    0.0000
  band No.  band energies     occupation 
      1     -59.4751      2.00000
      2     -59.3691      2.00000
      3     -59.2783      2.00000
      4     -59.1964      2.00000
      5     -59.1860      2.00000
      6     -59.0974      2.00000
      7     -28.3376      2.00000
      8     -28.3009      2.00000
      9     -28.2351      2.00000
     10     -28.2337      2.00000
     11     -28.1988      2.00000
     12     -28.1438      2.00000
     13     -28.1311      2.00000
     14     -28.1071      2.00000
     15     -28.0559      2.00000
     16     -28.0517      2.00000
     17     -28.0396      2.00000
     18     -28.0223      2.00000
     19     -28.0152      2.00000
     20     -27.9604      2.00000
     21     -27.9552      2.00000
     22     -27.9476      2.00000
     23     -27.9271      2.00000
     24     -27.8596      2.00000
     25     -11.4306      2.00000
     26     -11.3620      2.00000
     27     -11.3416      2.00000
     28     -11.3084      2.00000
     29     -11.2467      2.00000
     30     -11.2132      2.00000
     31     -11.1554      2.00000
     32     -11.1216      2.00000
     33     -11.1069      2.00000
     34     -11.0678      2.00000
     35     -11.0522      2.00000
     36     -10.9970      2.00000
     37      -4.1552      2.00000
     38      -4.0825      2.00000
     39      -4.0004      2.00000
     40      -3.9090      2.00000
     41      -3.7898      2.00000
     42      -3.7887      2.00000
     43      -3.7754      2.00000
     44      -3.7573      2.00000
     45      -3.6633      2.00000
     46      -3.5670      2.00000
     47      -3.4744      2.00000
     48      -3.4581      2.00000
     49      -3.0059      2.00000
     50      -2.9743      2.00000
     51      -2.8903      2.00000
     52      -2.8012      2.00000
     53      -2.7043      2.00000
     54      -2.6680      2.00000
     55      -2.6335      2.00000
     56      -2.6018      2.00000
     57      -2.4997      2.00000
     58      -2.4305      2.00000
     59      -2.3841      2.00000
     60      -2.2257      2.00000
     61      -2.1987      2.00000
     62      -2.1629      2.00000
     63      -2.1592      2.00000
     64      -2.1045      2.00000
     65      -2.0203      2.00000
     66      -1.9620      2.00000
     67      -1.2886      2.00000
     68      -1.1702      2.00000
     69      -1.0778      2.00000
     70      -0.9834      2.00000
     71      -0.9739      2.00000
     72      -0.8647      2.00000
     73       2.7755      2.00000
     74       2.8805      2.00000
     75       2.9735      2.00000
     76       3.0663      2.00000
     77       3.0871      2.00000
     78       3.1834      2.00000
     79       4.6737      0.00000
     80       4.7288      0.00000
     81       4.8077      0.00000
     82       4.9030      0.00000
     83       5.0640      0.00000
     84       5.1086      0.00000
     85       5.1431      0.00000
     86       5.1454      0.00000
     87       5.2430      0.00000
     88       5.3276      0.00000
     89       5.3700      0.00000
     90       5.3961      0.00000
     91       5.7870      0.00000
     92       5.9946      0.00000
     93       6.0785      0.00000
     94       6.2913      0.00000
     95       6.2920      0.00000
     96       6.3423      0.00000

 k-point    37 :       0.3333    0.3333   -0.0000
  band No.  band energies     occupation 
      1     -59.4750      2.00000
      2     -59.3690      2.00000
      3     -59.2782      2.00000
      4     -59.1962      2.00000
      5     -59.1859      2.00000
      6     -59.0972      2.00000
      7     -28.3366      2.00000
      8     -28.2919      2.00000
      9     -28.2475      2.00000
     10     -28.2341      2.00000
     11     -28.1899      2.00000
     12     -28.1448      2.00000
     13     -28.1427      2.00000
     14     -28.0982      2.00000
     15     -28.0548      2.00000
     16     -28.0533      2.00000
     17     -28.0506      2.00000
     18     -28.0134      2.00000
     19     -28.0063      2.00000
     20     -27.9690      2.00000
     21     -27.9613      2.00000
     22     -27.9594      2.00000
     23     -27.9183      2.00000
     24     -27.8733      2.00000
     25     -11.3921      2.00000
     26     -11.3372      2.00000
     27     -11.3166      2.00000
     28     -11.2834      2.00000
     29     -11.2193      2.00000
     30     -11.1890      2.00000
     31     -11.1277      2.00000
     32     -11.0981      2.00000
     33     -11.0745      2.00000
     34     -11.0490      2.00000
     35     -11.0323      2.00000
     36     -10.9760      2.00000
     37      -3.9865      2.00000
     38      -3.9744      2.00000
     39      -3.8839      2.00000
     40      -3.7900      2.00000
     41      -3.7464      2.00000
     42      -3.7276      2.00000
     43      -3.6705      2.00000
     44      -3.6393      2.00000
     45      -3.6291      2.00000
     46      -3.5146      2.00000
     47      -3.4730      2.00000
     48      -3.4688      2.00000
     49      -3.2311      2.00000
     50      -3.2207      2.00000
     51      -3.1339      2.00000
     52      -3.0315      2.00000
     53      -2.9145      2.00000
     54      -2.8994      2.00000
     55      -2.7910      2.00000
     56      -2.6877      2.00000
     57      -2.5973      2.00000
     58      -2.5160      2.00000
     59      -2.3954      2.00000
     60      -2.3113      2.00000
     61      -2.2355      2.00000
     62      -2.2112      2.00000
     63      -2.1513      2.00000
     64      -2.1233      2.00000
     65      -2.0343      2.00000
     66      -1.9691      2.00000
     67      -1.2869      2.00000
     68      -1.1873      2.00000
     69      -1.0974      2.00000
     70      -1.0054      2.00000
     71      -0.9850      2.00000
     72      -0.8957      2.00000
     73       2.9331      2.00000
     74       3.0307      2.00000
     75       3.1230      2.00000
     76       3.2143      2.00000
     77       3.2400      2.00000
     78       3.3289      2.00000
     79       4.6087      0.00000
     80       4.6780      0.00000
     81       4.7626      0.00000
     82       4.8578      0.00000
     83       4.9241      0.00000
     84       5.0268      0.00000
     85       5.0816      0.00000
     86       5.0942      0.00000
     87       5.1326      0.00000
     88       5.2055      0.00000
     89       5.2104      0.00000
     90       5.3011      0.00000
     91       5.8943      0.00000
     92       6.0115      0.00000
     93       6.0392      0.00000
     94       6.1896      0.00000
     95       6.2506      0.00000
     96       6.4277      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 65.816  69.438  -0.000   0.082   0.000  -0.000   0.109   0.000
 69.438  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  30.216  -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  30.216
 -0.000  -0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.002
 -0.000  -0.000   0.017   0.000  -0.000   0.022   0.000  -0.000
  0.000   0.000   0.000   0.024  -0.000   0.000   0.032  -0.000
  0.000   0.000  -0.000  -0.000   0.017  -0.000  -0.000   0.022
  0.000   0.000  -0.001   0.000   0.000  -0.002   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  6.726  -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   5.250   0.000   2.908  -0.000  -0.000  -0.942   0.000   0.000   0.000  -0.032  -0.000   0.000
 -0.000   0.000   3.933   0.000   0.000  -1.145  -0.000  -0.000  -0.000   0.171  -0.000   0.000   0.041
 -3.014   2.908   0.000   4.246  -0.000   0.000  -1.267   0.000  -0.000   0.000   0.139  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   3.933  -0.000   0.000  -1.145   0.041   0.000  -0.000   0.171   0.000
  0.000  -0.000  -1.145   0.000  -0.000   0.488   0.000   0.000  -0.000  -0.045  -0.000  -0.000   0.003
  0.857  -0.942  -0.000  -1.267   0.000  -0.000   0.489   0.000   0.000  -0.000  -0.072  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -1.145   0.000   0.000   0.488   0.003  -0.000  -0.000  -0.045   0.000
 -0.000   0.000  -0.000  -0.000   0.041  -0.000   0.000   0.003   0.025   0.000  -0.000  -0.008  -0.000
  0.000  -0.000   0.171   0.000   0.000  -0.045  -0.000  -0.000   0.000   0.021   0.000   0.000  -0.008
  0.044  -0.032  -0.000   0.139  -0.000  -0.000  -0.072  -0.000  -0.000   0.000   0.027   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.171  -0.000  -0.000  -0.045  -0.008   0.000   0.000   0.021  -0.000
 -0.000   0.000   0.041  -0.000   0.000   0.003   0.000   0.000  -0.000  -0.008  -0.000  -0.000   0.025


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        1.510   2.853   0.073   4.436
    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   2.854   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    0.4209: real time    0.4213
    FORLOC:  cpu time    0.0095: real time    0.0095
    FORNL :  cpu time    3.2524: real time    3.2552
    STRESS:  cpu time    9.1737: real time    9.1818
    FORCOR:  cpu time    0.0678: real time    0.0679
    FORHAR:  cpu time    0.0220: real time    0.0220
    MIXING:  cpu time    0.0052: real time    0.0052
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 11
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7220
 VDW_SR       =    1.2170
 rs18     =    1.0000
 alpha6   =   14.0000
 alpha8   =   16.0000
 k1-k3    =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.11353

 E6    (eV) :    -2.0108
 E8    (eV) :    -3.1027
 % E8        : 60.68
    FORVDW:  cpu time    0.0515: real time    0.0516

  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  246878.09522246878.09522************    -0.00000     0.00000    -0.00000
  Hartree249530.30018249530.30018************     0.00000    -0.00000     0.00000
  E(xc)    -663.65390  -663.65390  -665.31827    -0.00000     0.00000    -0.00000
  Local  ************************499378.03440    -0.00013     0.00000    -0.00000
  n-local  1360.51253  1369.39525  1381.71085   -25.97788     0.19879    -0.02408
  augment  -408.23009  -408.22993  -408.99299     0.00014    -0.00000     0.00000
  Kinetic  2334.31049  2384.98771  2319.75184   -73.44211    -0.57033    -1.94938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -4.65672    -4.65672    -4.26782    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      42.15760    42.15760    45.75569     0.00000     0.00000    -0.00000
  in kB      75.75707    75.75707    82.22281     0.00000     0.00000    -0.00000
  external pressure =       77.91 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
 -----------------------------------------------------------------------------------------------
   0.113E-06 -.562E-07 0.409E+04   0.757E-07 -.422E-07 -.409E+04   -.347E-17 0.162E-18 0.797E+00   0.142E-08 -.818E-09 -.121E-02
   0.101E-06 -.156E-07 0.277E+04   0.794E-07 -.443E-07 -.277E+04   0.694E-17 -.141E-16 -.115E+01   0.154E-08 -.887E-09 -.166E-03
   -.766E-06 0.411E-06 0.258E+04   -.151E-06 0.889E-07 -.259E+04   0.108E-17 0.282E-17 0.109E+01   0.121E-08 -.698E-09 -.145E-02
   -.752E-06 0.439E-06 0.126E+04   -.154E-06 0.904E-07 -.126E+04   0.000E+00 -.141E-16 -.112E+01   0.136E-08 -.783E-09 0.150E-02
   0.926E-06 -.603E-06 0.108E+04   0.818E-07 -.458E-07 -.108E+04   0.325E-18 0.108E-18 0.107E+01   0.116E-08 -.668E-09 -.123E-02
   0.928E-06 -.558E-06 -.241E+03   0.795E-07 -.443E-07 0.244E+03   -.694E-17 -.230E-18 -.114E+01   0.130E-08 -.748E-09 0.124E-02
   0.588E-07 -.107E-06 -.425E+03   0.737E-07 -.411E-07 0.422E+03   -.163E-18 0.103E-17 0.107E+01   0.117E-08 -.677E-09 -.227E-02
   0.115E-06 -.883E-07 -.174E+04   0.792E-07 -.442E-07 0.175E+04   0.000E+00 -.141E-16 -.112E+01   0.132E-08 -.762E-09 0.200E-02
   -.763E-06 0.383E-06 -.193E+04   -.151E-06 0.886E-07 0.193E+04   0.195E-17 0.260E-17 0.107E+01   0.136E-08 -.786E-09 -.285E-02
   -.749E-06 0.436E-06 -.325E+04   -.148E-06 0.872E-07 0.325E+04   -.347E-17 -.140E-16 -.721E+00   0.158E-08 -.915E-09 0.369E-02
   0.937E-06 -.567E-06 -.144E+04   0.765E-07 -.426E-07 0.144E+04   -.694E-17 -.679E-17 0.751E+00   0.191E-08 -.110E-08 -.144E-02
   0.951E-06 -.541E-06 -.276E+04   0.757E-07 -.422E-07 0.276E+04   0.104E-16 -.160E-18 -.787E+00   0.190E-08 -.110E-08 0.535E-03
   -.285E-05 0.160E-05 0.588E+04   -.152E-06 0.849E-07 -.588E+04   0.347E-17 0.342E-21 0.169E-02   -.300E-08 0.173E-08 0.522E-02
   0.285E-05 -.167E-05 0.330E+04   0.297E-06 -.175E-06 -.330E+04   -.694E-17 -.632E-20 -.312E-01   -.274E-08 0.158E-08 -.500E-03
   -.625E-07 0.186E-07 0.718E+03   -.153E-06 0.852E-07 -.717E+03   -.139E-16 -.519E-20 -.256E-01   -.305E-08 0.176E-08 -.351E-03
   -.285E-05 0.163E-05 -.186E+04   -.153E-06 0.855E-07 0.186E+04   -.104E-16 0.139E-16 -.281E-01   -.318E-08 0.184E-08 -.243E-03
   0.288E-05 -.165E-05 -.444E+04   0.297E-06 -.174E-06 0.444E+04   0.347E-17 -.664E-20 -.327E-01   -.212E-08 0.122E-08 -.552E-02
   -.204E-07 0.257E-07 -.360E+04   -.152E-06 0.849E-07 0.360E+04   0.347E-17 0.139E-16 0.776E-02   -.390E-08 0.225E-08 -.268E-02
 -----------------------------------------------------------------------------------------------
   0.106E-05 -.902E-06 0.313E+00   0.730E-13 -.272E-12 0.909E-12   -.211E-16 -.291E-16 -.316E+00   -.769E-09 0.443E-09 -.572E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      5.12845         0.000000     -0.000000     -1.944966
      0.00000      0.00000      8.78745         0.000000      0.000000      1.751767
      1.76964      1.02170     12.02179        -0.000000     -0.000000     -1.721081
      1.76964      1.02170     15.67418        -0.000000      0.000000      1.750686
     -0.00000      2.04340     18.93305         0.000000     -0.000000     -1.742750
     -0.00000      2.04340     22.58707        -0.000000      0.000000      1.736978
      0.00000      0.00000     25.85003         0.000000     -0.000000     -1.744543
      0.00000      0.00000     29.50328         0.000000      0.000000      1.746641
      1.76964      1.02170     32.76406         0.000000     -0.000000     -1.767400
      1.76964      1.02170     36.41728         0.000000      0.000000      2.019354
     -0.00000      2.04340     48.66285        -0.000000     -0.000000     -2.027658
     -0.00000      2.04340     52.32253        -0.000000      0.000000      1.974469
      1.76964      1.02170      6.96105        -0.000000     -0.000000     -0.042254
     -0.00000      2.04340     13.84784        -0.000000      0.000000      0.001258
      0.00000      0.00000     20.76013         0.000000     -0.000000     -0.000865
      1.76964      1.02170     27.67690         0.000000     -0.000000     -0.008772
     -0.00000      2.04340     34.59107         0.000000     -0.000000     -0.041306
      0.00000      0.00000     50.49002        -0.000000      0.000000      0.060443
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.008673


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -107.55116221 eV

  energy  without entropy=     -107.55116220  energy(sigma->0) =     -107.55116220
 


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


    POTLOK:  cpu time    0.2381: real time    0.2382


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


     LOOP+:  cpu time  785.9843: real time  787.5590
    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   2.854   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   112999. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       4670. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      58877. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      796.660
                            User time (sec):      767.342
                          System time (sec):       29.318
                         Elapsed time (sec):      798.702
  
                   Maximum memory used (kb):      237780.
                   Average memory used (kb):           0.
  
                          Minor page faults:        93983
                          Major page faults:            0
                 Voluntary context switches:          666
